A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also cal...A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also calculated. The present calculations are in agreement with the experimental data and the theoretical results obtained by other authors.展开更多
Calculations were performed for the self-diffusion activation energies of monovacancy and both formation and binding energies of divacancies for alkaline metals Li, Na, K, Rb, Cs using the embedded atom method (EAM) m...Calculations were performed for the self-diffusion activation energies of monovacancy and both formation and binding energies of divacancies for alkaline metals Li, Na, K, Rb, Cs using the embedded atom method (EAM) model for bcc transition metals developed by the authors recently. The aim of the paper is to extend the application of the new model, to compare the calculated values for self-diffusion with the experimental data and those of previous calculations, and to discuss the intrinsic characteristic of self-diffusion in alkaline metals. The calculated monovacancy migration energies and activation energies are in excellent agreement with experimental data, and the calculated divacancy migration and activation energies are in good agreement with the experimental values available.展开更多
Persistent slip band （PSB） is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands s...Persistent slip band （PSB） is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands since the 1950s when Wadsworth[1] observed the fatigue fracture in copper. Simulations have indicated that PSBs formation during fatigue crack initiation is related to the dislocation driving force and interaction. In this paper, a molecular dynamics （MD） simulation associated with embedded atom model （EAM） is applied to the PSBs formation in nickel-base superalloys with different microstructure and temperature under tensile- tensile loadings. Five MD models with different microstructure （pure 5/ phase and γ/γ＇ phase）, grain orientation （[1 0 0][0 1 0][0 0 1] and [1 1 1][1 0 1][1 2 1]） and simulation temperature （300 K, 600 K, 900 K） were built up in these simulations. Our results indicated that within the γ phase by massive dislocations, pile-up and propagation which can penetrate the grain. Also, it is found that the temperature will affect the material fatigue performance and blur PSBs appearance. The simulation results are in strong agreement with published experimental test result. This simulation is based on the work[2]. The highlights of the article include： 1） investigation of the PSB formation via molecular dynamics simulation with three different parameters, 2） conduct of a new deformation and velocity combination controlled simulation for the PSB formation, 3） high-performance computing of PSB formation, and 4） systematic analysis of the PSB formation at the atomic scale in which the dislocation plays a critical role.展开更多
文摘A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also calculated. The present calculations are in agreement with the experimental data and the theoretical results obtained by other authors.
基金Project supported by the National Natural Science Foundation of China.
文摘Calculations were performed for the self-diffusion activation energies of monovacancy and both formation and binding energies of divacancies for alkaline metals Li, Na, K, Rb, Cs using the embedded atom method (EAM) model for bcc transition metals developed by the authors recently. The aim of the paper is to extend the application of the new model, to compare the calculated values for self-diffusion with the experimental data and those of previous calculations, and to discuss the intrinsic characteristic of self-diffusion in alkaline metals. The calculated monovacancy migration energies and activation energies are in excellent agreement with experimental data, and the calculated divacancy migration and activation energies are in good agreement with the experimental values available.
基金supported by School of Engineering and Built Environment,Glasgow Caledonian University,National Natural Science Foundation of China(Nos.51405044,51105061 and 11472075)the EPSRC funded ARCHIE-WESt high-performance computer(www.archie-west.ac.uk)(No.EP/K000586/1)
文摘Persistent slip band （PSB） is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands since the 1950s when Wadsworth[1] observed the fatigue fracture in copper. Simulations have indicated that PSBs formation during fatigue crack initiation is related to the dislocation driving force and interaction. In this paper, a molecular dynamics （MD） simulation associated with embedded atom model （EAM） is applied to the PSBs formation in nickel-base superalloys with different microstructure and temperature under tensile- tensile loadings. Five MD models with different microstructure （pure 5/ phase and γ/γ＇ phase）, grain orientation （[1 0 0][0 1 0][0 0 1] and [1 1 1][1 0 1][1 2 1]） and simulation temperature （300 K, 600 K, 900 K） were built up in these simulations. Our results indicated that within the γ phase by massive dislocations, pile-up and propagation which can penetrate the grain. Also, it is found that the temperature will affect the material fatigue performance and blur PSBs appearance. The simulation results are in strong agreement with published experimental test result. This simulation is based on the work[2]. The highlights of the article include： 1） investigation of the PSB formation via molecular dynamics simulation with three different parameters, 2） conduct of a new deformation and velocity combination controlled simulation for the PSB formation, 3） high-performance computing of PSB formation, and 4） systematic analysis of the PSB formation at the atomic scale in which the dislocation plays a critical role.
