A semi-empirical interatomic potential formalism,the second-nearest-neighbor modified embedded-atom method(2NN MEAM),has been applied to obtaining interatomic potentials for the Co-W and Al-W binary system using previ...A semi-empirical interatomic potential formalism,the second-nearest-neighbor modified embedded-atom method(2NN MEAM),has been applied to obtaining interatomic potentials for the Co-W and Al-W binary system using previously developed MEAM potentials of Co,Al and W.The potential parameters were determined by fitting the experimental data on the enthalpy of formation,lattice parameter,melting point and elastic constants.The present potentials generally reproduce the fundamental physical properties of the Co-W and Al-W systems accurately.The lattice parameters,the enthalpy of formation,the thermal stability and the elastic constants match well with experiment and the first-principles results.The enthalpy of mixing and the enthalpy of formation and mixing of liquid are in good agreement with CALPHAD calculations.The potentials can be easily combined with already-developed MEAM potentials for binary cobalt systems and can be used to describe Co-Al-W-based multicomponent alloys,especially for interfacial properties.展开更多
In the present work,the mechanical properties of bulk nanocrystalline(NC) bcc Fe under tensile deformation have been studied by molecular dynamics(MD) simulations.Average flow stress was found to decrease with grain r...In the present work,the mechanical properties of bulk nanocrystalline(NC) bcc Fe under tensile deformation have been studied by molecular dynamics(MD) simulations.Average flow stress was found to decrease with grain refinement below 13.54 nm,indicating a breakdown in the Hall-Petch relation.A change from grain boundary(GB) mediated dislocation activities to GB activities may be a possible explanation of the breakdown in the Hall-Petch relation.The results also indicate that the average flow stress increases with increasing strain rates and decreasing temperatures.Stress induced phase transformations were observed during the tensile deformation of NC Fe,and such phase transformations were found to be reversible with respect to the applied stress.The maximum fraction of the cp atoms was also found to increase with increasing applied stress.Significant phase transformation occurred in the stacking fault zone due to dislocation activities for large grain size(13.54 nm),while significant phase transformation occurred in the GBs due to GB activities for small grain size(3.39 nm).At deformation temperature of 900 K and above,no apparent phase transformation occurred because all atoms at GBs and grain interior could easily rearrange their position by thermal activation to form local vacancies/disordered structures rather than ordered close packed(cp) structures.展开更多
基金Project(51274167)supported by the National Natural Science Foundation of ChinaProject(LQ14E010002)supported by the Zhejiang Provincial Natural Science Foundation of ChinaProject(2E24692)supported by the KIST Institutional Programs,Korea
文摘A semi-empirical interatomic potential formalism,the second-nearest-neighbor modified embedded-atom method(2NN MEAM),has been applied to obtaining interatomic potentials for the Co-W and Al-W binary system using previously developed MEAM potentials of Co,Al and W.The potential parameters were determined by fitting the experimental data on the enthalpy of formation,lattice parameter,melting point and elastic constants.The present potentials generally reproduce the fundamental physical properties of the Co-W and Al-W systems accurately.The lattice parameters,the enthalpy of formation,the thermal stability and the elastic constants match well with experiment and the first-principles results.The enthalpy of mixing and the enthalpy of formation and mixing of liquid are in good agreement with CALPHAD calculations.The potentials can be easily combined with already-developed MEAM potentials for binary cobalt systems and can be used to describe Co-Al-W-based multicomponent alloys,especially for interfacial properties.
基金supported by the National Basic Research Program of China (Grant Nos. 2012CB932203 and 2012CB937500)the National Natural Science Foundation of China (Grants No. 11002151,10721202and 11072243)
文摘In the present work,the mechanical properties of bulk nanocrystalline(NC) bcc Fe under tensile deformation have been studied by molecular dynamics(MD) simulations.Average flow stress was found to decrease with grain refinement below 13.54 nm,indicating a breakdown in the Hall-Petch relation.A change from grain boundary(GB) mediated dislocation activities to GB activities may be a possible explanation of the breakdown in the Hall-Petch relation.The results also indicate that the average flow stress increases with increasing strain rates and decreasing temperatures.Stress induced phase transformations were observed during the tensile deformation of NC Fe,and such phase transformations were found to be reversible with respect to the applied stress.The maximum fraction of the cp atoms was also found to increase with increasing applied stress.Significant phase transformation occurred in the stacking fault zone due to dislocation activities for large grain size(13.54 nm),while significant phase transformation occurred in the GBs due to GB activities for small grain size(3.39 nm).At deformation temperature of 900 K and above,no apparent phase transformation occurred because all atoms at GBs and grain interior could easily rearrange their position by thermal activation to form local vacancies/disordered structures rather than ordered close packed(cp) structures.
