Experience

Publications

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Generalized stacking fault energies and slip in β-tin

  Scripta Materialia

  The preferential slip systems in β-tin were investigated using density functional theory (DFT). The gamma surface entering dislocation modeling was calculated using DFT for three different nonequivalent slip systems in β-tin. The generalized stacking fault energies (GSFE) of different slip systems led to the conclusion that the {100) < 001] slip system is the most easily activated system. We also found that a full dislocation on the {101) and {100) planes will dissociate into a leading partial and a trailing partial. Overall, our study provides critical knowledge towards a comprehensive understanding of nonequivalent slip systems and subsequent deformation processes in β-tin.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Generalized stacking fault energies and slip in β-tin

  Scripta Materialia

  The preferential slip systems in β-tin were investigated using density functional theory (DFT). The gamma surface entering dislocation modeling was calculated using DFT for three different nonequivalent slip systems in β-tin. The generalized stacking fault energies (GSFE) of different slip systems led to the conclusion that the {100) < 001] slip system is the most easily activated system. We also found that a full dislocation on the {101) and {100) planes will dissociate into a leading partial and a trailing partial. Overall, our study provides critical knowledge towards a comprehensive understanding of nonequivalent slip systems and subsequent deformation processes in β-tin.

• Extreme creep resistance in a microstructurally stable nanocrystalline alloy

  Nature

  Nanocrystalline metals, with a mean grain size of less than 100 nanometres, have greater room-temperature strength than their coarse-grained equivalents, in part owing to a large reduction in grain size1. However, this high strength generally comes with substantial losses in other mechanical properties, such as creep resistance, which limits their practical utility; for example, creep rates in nanocrystalline copper are about four orders of magnitude higher than those in typical coarse-grained copper. The degradation of creep resistance in nanocrystalline materials is in part due to an increase in the volume fraction of grain boundaries, which lack long-range crystalline order and lead to processes such as diffusional creep, sliding and rotation. Here we show that nanocrystalline copper–tantalum alloys possess an unprecedented combination of properties: high strength combined with extremely high-temperature creep resistance, while maintaining mechanical and thermal stability. Precursory work on this family of immiscible alloys has previously highlighted their thermo-mechanical stability and strength, which has motivated their study under more extreme conditions, such as creep. We find a steady-state creep rate of less than 10−6 per second—six to eight orders of magnitude lower than most nanocrystalline metals—at various temperatures between 0.5 and 0.64 times the melting temperature of the matrix (1,356 kelvin) under an applied stress ranging from 0.85 per cent to 1.2 per cent of the shear modulus. The unusual combination of properties in our nanocrystalline alloy is achieved via a processing route that creates distinct nanoclusters of atoms that pin grain boundaries within the alloy. This pinning improves the kinetic stability of the grains by increasing the energy barrier for grain-boundary sliding and rotation and by inhibiting grain coarsening, under extremely long-term creep conditions.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Generalized stacking fault energies and slip in β-tin

  Scripta Materialia

  The preferential slip systems in β-tin were investigated using density functional theory (DFT). The gamma surface entering dislocation modeling was calculated using DFT for three different nonequivalent slip systems in β-tin. The generalized stacking fault energies (GSFE) of different slip systems led to the conclusion that the {100) < 001] slip system is the most easily activated system. We also found that a full dislocation on the {101) and {100) planes will dissociate into a leading partial and a trailing partial. Overall, our study provides critical knowledge towards a comprehensive understanding of nonequivalent slip systems and subsequent deformation processes in β-tin.

• Extreme creep resistance in a microstructurally stable nanocrystalline alloy

  Nature

  Nanocrystalline metals, with a mean grain size of less than 100 nanometres, have greater room-temperature strength than their coarse-grained equivalents, in part owing to a large reduction in grain size1. However, this high strength generally comes with substantial losses in other mechanical properties, such as creep resistance, which limits their practical utility; for example, creep rates in nanocrystalline copper are about four orders of magnitude higher than those in typical coarse-grained copper. The degradation of creep resistance in nanocrystalline materials is in part due to an increase in the volume fraction of grain boundaries, which lack long-range crystalline order and lead to processes such as diffusional creep, sliding and rotation. Here we show that nanocrystalline copper–tantalum alloys possess an unprecedented combination of properties: high strength combined with extremely high-temperature creep resistance, while maintaining mechanical and thermal stability. Precursory work on this family of immiscible alloys has previously highlighted their thermo-mechanical stability and strength, which has motivated their study under more extreme conditions, such as creep. We find a steady-state creep rate of less than 10−6 per second—six to eight orders of magnitude lower than most nanocrystalline metals—at various temperatures between 0.5 and 0.64 times the melting temperature of the matrix (1,356 kelvin) under an applied stress ranging from 0.85 per cent to 1.2 per cent of the shear modulus. The unusual combination of properties in our nanocrystalline alloy is achieved via a processing route that creates distinct nanoclusters of atoms that pin grain boundaries within the alloy. This pinning improves the kinetic stability of the grains by increasing the energy barrier for grain-boundary sliding and rotation and by inhibiting grain coarsening, under extremely long-term creep conditions.

• Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium

  Philosophical Magazine

  The role that grain boundary (GB) structure plays on the directional asymmetry of an intergranular crack (i.e. cleavage behaviour is favoured along one direction, while ductile behaviour along the other direction of the interface) was investigated using atomistic simulations for aluminium 〈1 1 0〉 symmetric tilt GBs. Middle-tension (M(T)) and Mode-I crack propagation specimens were used to evaluate the predictive capability of the Rice criterion. The stress–strain response of the GBs for the M(T) specimens highlighted the importance of the GB structure. The observed crack tip behaviour for certain GBs (Σ9 (2 2 1), Σ11 (3 3 2) and Σ33 (4 4 1)) with the M(T) specimen displayed an absence of directional asymmetry which is in disagreement with the Rice criterion. Moreover, in these GBs with the M(T) specimen, the dislocation emission from a GB source at a finite distance ahead of the crack tip was observed rather than from the crack tip, as suggested by the Rice criterion. In an attempt to understand discrepancy between the theoretical predictions and atomistic observations, the effect of boundary conditions (M(T), Mode-I and the edge crack) on the crack tip events was examined and it was concluded that the incipient plastic events observed were strongly influenced by the boundary conditions (i.e. activation of dislocation sources along the GB, in contrast to dislocation nucleation directly from the crack tip). In summary, these findings provide new insights into crack growth behaviour along GB interfaces and provide a physical basis for examining the role of the GB character on incipient event ahead of a crack tip and interface properties, as an input to higher scale models.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Generalized stacking fault energies and slip in β-tin

  Scripta Materialia

  The preferential slip systems in β-tin were investigated using density functional theory (DFT). The gamma surface entering dislocation modeling was calculated using DFT for three different nonequivalent slip systems in β-tin. The generalized stacking fault energies (GSFE) of different slip systems led to the conclusion that the {100) < 001] slip system is the most easily activated system. We also found that a full dislocation on the {101) and {100) planes will dissociate into a leading partial and a trailing partial. Overall, our study provides critical knowledge towards a comprehensive understanding of nonequivalent slip systems and subsequent deformation processes in β-tin.

• Extreme creep resistance in a microstructurally stable nanocrystalline alloy

  Nature

  Nanocrystalline metals, with a mean grain size of less than 100 nanometres, have greater room-temperature strength than their coarse-grained equivalents, in part owing to a large reduction in grain size1. However, this high strength generally comes with substantial losses in other mechanical properties, such as creep resistance, which limits their practical utility; for example, creep rates in nanocrystalline copper are about four orders of magnitude higher than those in typical coarse-grained copper. The degradation of creep resistance in nanocrystalline materials is in part due to an increase in the volume fraction of grain boundaries, which lack long-range crystalline order and lead to processes such as diffusional creep, sliding and rotation. Here we show that nanocrystalline copper–tantalum alloys possess an unprecedented combination of properties: high strength combined with extremely high-temperature creep resistance, while maintaining mechanical and thermal stability. Precursory work on this family of immiscible alloys has previously highlighted their thermo-mechanical stability and strength, which has motivated their study under more extreme conditions, such as creep. We find a steady-state creep rate of less than 10−6 per second—six to eight orders of magnitude lower than most nanocrystalline metals—at various temperatures between 0.5 and 0.64 times the melting temperature of the matrix (1,356 kelvin) under an applied stress ranging from 0.85 per cent to 1.2 per cent of the shear modulus. The unusual combination of properties in our nanocrystalline alloy is achieved via a processing route that creates distinct nanoclusters of atoms that pin grain boundaries within the alloy. This pinning improves the kinetic stability of the grains by increasing the energy barrier for grain-boundary sliding and rotation and by inhibiting grain coarsening, under extremely long-term creep conditions.

• Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium

  Philosophical Magazine

  The role that grain boundary (GB) structure plays on the directional asymmetry of an intergranular crack (i.e. cleavage behaviour is favoured along one direction, while ductile behaviour along the other direction of the interface) was investigated using atomistic simulations for aluminium 〈1 1 0〉 symmetric tilt GBs. Middle-tension (M(T)) and Mode-I crack propagation specimens were used to evaluate the predictive capability of the Rice criterion. The stress–strain response of the GBs for the M(T) specimens highlighted the importance of the GB structure. The observed crack tip behaviour for certain GBs (Σ9 (2 2 1), Σ11 (3 3 2) and Σ33 (4 4 1)) with the M(T) specimen displayed an absence of directional asymmetry which is in disagreement with the Rice criterion. Moreover, in these GBs with the M(T) specimen, the dislocation emission from a GB source at a finite distance ahead of the crack tip was observed rather than from the crack tip, as suggested by the Rice criterion. In an attempt to understand discrepancy between the theoretical predictions and atomistic observations, the effect of boundary conditions (M(T), Mode-I and the edge crack) on the crack tip events was examined and it was concluded that the incipient plastic events observed were strongly influenced by the boundary conditions (i.e. activation of dislocation sources along the GB, in contrast to dislocation nucleation directly from the crack tip). In summary, these findings provide new insights into crack growth behaviour along GB interfaces and provide a physical basis for examining the role of the GB character on incipient event ahead of a crack tip and interface properties, as an input to higher scale models.

• Effects of oxygen on prismatic faults in α-Ti: a combined quantum mechanics/molecular mechanics study

  Scripta Materialia

  The mechanical properties of α-Ti are greatly affected by the presence of oxygen impurities. Here we focus on the interaction of oxygen with prismatic faults and oxygen diffusion barriers in α-Ti using a multiscale quantum mechanics/molecular mechanics approach. We show that a one-sixth monolayer of oxygen addition increases the Peierls stress 4-fold and reduces the dislocation core width by 18%. The calculated hardening effect due to oxygen and the oxygen diffusion barriers are consistent with experiments.

• Investigating occupant injuries and safety through simulating the interaction between side curtain airbag deployment and an out-of-position occupant

  Accident Analysis and Prevention

• Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum

  Metallurgical and Materials Transactions A

  Nanovoid growth was investigated using molecular dynamics to reveal its dependence on void size, strain rate, crystallographic loading orientation, initial nanovoid volume fraction, and simulation cell size. A spherical nanovoid was embedded into a periodic face-centered cubic (fcc) Al lattice, and a remote uniaxial load was applied to elucidate dislocation nucleation and shear loop formation from the void surface as well as the subsequent void growth mechanisms. The nucleation stresses and void growth mechanisms were compared for four different strain rates (107 to 1010 seconds−1), five different simulation cell sizes (4-nm to 28-nm lengths), four different initial nanovoid volume fractions, and seven different tensile loading orientations representative of the variability within the stereographic triangle. The simulation results show an effect of the size scale, crystallographic loading orientation, initial void volume fraction, and strain rate on the incipient yield stress for simulations without a void (single-crystal bulk material). For instance, the crystallographic orientation dependence on yield stress was less pronounced for simulations containing a void. As expected, dislocations and shear loops nucleated on various slip systems for the different loading orientations, which included orientations favored for both single slip and multiple slip. The evolution of the nanovoid volume fraction with increasing strain is relatively insensitive to loading orientations, which suggests that the nanoscale plastic anisotropy caused by the initial lattice orientation has only a minor role in influencing the nanovoid growth rate. In contrast, a significant influence of the initial nanovoid volume fractions was observed on the yield stress, i.e., a ~35 pct decrease in yield stress was caused by introducing a 0.4 pct nanovoid volume fraction.

• Nanoscale Investigation of Role of Grain Boundary Character on Hydrogen Segregation and Embrittlement in alpha-Fe

  Metallurgical and Materials Transactions A

  Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

• Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

  Journal of Applied Physics

  Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

• Generalized stacking fault energies and slip in β-tin

  Scripta Materialia

  The preferential slip systems in β-tin were investigated using density functional theory (DFT). The gamma surface entering dislocation modeling was calculated using DFT for three different nonequivalent slip systems in β-tin. The generalized stacking fault energies (GSFE) of different slip systems led to the conclusion that the {100) < 001] slip system is the most easily activated system. We also found that a full dislocation on the {101) and {100) planes will dissociate into a leading partial and a trailing partial. Overall, our study provides critical knowledge towards a comprehensive understanding of nonequivalent slip systems and subsequent deformation processes in β-tin.

• Extreme creep resistance in a microstructurally stable nanocrystalline alloy

  Nature

  Nanocrystalline metals, with a mean grain size of less than 100 nanometres, have greater room-temperature strength than their coarse-grained equivalents, in part owing to a large reduction in grain size1. However, this high strength generally comes with substantial losses in other mechanical properties, such as creep resistance, which limits their practical utility; for example, creep rates in nanocrystalline copper are about four orders of magnitude higher than those in typical coarse-grained copper. The degradation of creep resistance in nanocrystalline materials is in part due to an increase in the volume fraction of grain boundaries, which lack long-range crystalline order and lead to processes such as diffusional creep, sliding and rotation. Here we show that nanocrystalline copper–tantalum alloys possess an unprecedented combination of properties: high strength combined with extremely high-temperature creep resistance, while maintaining mechanical and thermal stability. Precursory work on this family of immiscible alloys has previously highlighted their thermo-mechanical stability and strength, which has motivated their study under more extreme conditions, such as creep. We find a steady-state creep rate of less than 10−6 per second—six to eight orders of magnitude lower than most nanocrystalline metals—at various temperatures between 0.5 and 0.64 times the melting temperature of the matrix (1,356 kelvin) under an applied stress ranging from 0.85 per cent to 1.2 per cent of the shear modulus. The unusual combination of properties in our nanocrystalline alloy is achieved via a processing route that creates distinct nanoclusters of atoms that pin grain boundaries within the alloy. This pinning improves the kinetic stability of the grains by increasing the energy barrier for grain-boundary sliding and rotation and by inhibiting grain coarsening, under extremely long-term creep conditions.

• Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium

  Philosophical Magazine

  The role that grain boundary (GB) structure plays on the directional asymmetry of an intergranular crack (i.e. cleavage behaviour is favoured along one direction, while ductile behaviour along the other direction of the interface) was investigated using atomistic simulations for aluminium 〈1 1 0〉 symmetric tilt GBs. Middle-tension (M(T)) and Mode-I crack propagation specimens were used to evaluate the predictive capability of the Rice criterion. The stress–strain response of the GBs for the M(T) specimens highlighted the importance of the GB structure. The observed crack tip behaviour for certain GBs (Σ9 (2 2 1), Σ11 (3 3 2) and Σ33 (4 4 1)) with the M(T) specimen displayed an absence of directional asymmetry which is in disagreement with the Rice criterion. Moreover, in these GBs with the M(T) specimen, the dislocation emission from a GB source at a finite distance ahead of the crack tip was observed rather than from the crack tip, as suggested by the Rice criterion. In an attempt to understand discrepancy between the theoretical predictions and atomistic observations, the effect of boundary conditions (M(T), Mode-I and the edge crack) on the crack tip events was examined and it was concluded that the incipient plastic events observed were strongly influenced by the boundary conditions (i.e. activation of dislocation sources along the GB, in contrast to dislocation nucleation directly from the crack tip). In summary, these findings provide new insights into crack growth behaviour along GB interfaces and provide a physical basis for examining the role of the GB character on incipient event ahead of a crack tip and interface properties, as an input to higher scale models.

• Effects of oxygen on prismatic faults in α-Ti: a combined quantum mechanics/molecular mechanics study

  Scripta Materialia

  The mechanical properties of α-Ti are greatly affected by the presence of oxygen impurities. Here we focus on the interaction of oxygen with prismatic faults and oxygen diffusion barriers in α-Ti using a multiscale quantum mechanics/molecular mechanics approach. We show that a one-sixth monolayer of oxygen addition increases the Peierls stress 4-fold and reduces the dislocation core width by 18%. The calculated hardening effect due to oxygen and the oxygen diffusion barriers are consistent with experiments.

• Role of atomistic-scale energetics on liquid-metal embrittlement of aluminum due to gallium

  Acta Materialia 73 (2014) 312-325