The 2nd International Symposium on Computational Mechanics
会议日期
2009-11-30~2009-12-03
会议地点
Hong Kong and Macau
摘要
Abstract. The atomic motion is coupled by the fast and slow components due to the high frequency vibration
of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method
was presented to determine the atomic slow motion. The first step is based on the change of the location of
the cold potential well bottom and the second step is based on the average of the appropriate slow velocities
of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were
performed with the full molecular dynamics simulations. The conjugate gradient method was employed to
determine the corresponding location of cold potential well bottom. Results show that our two-step
approximate method is appropriate to determine the atomic slow motion under the low strain rate loading.
This splitting method may be helpful to develop more efficient molecular modeling methods and simulations
pertinent to realistic loading conditions of materials.
Zheng ZJ,Bai YL. Splitting the fast and slow motions in molecular dynamics simulations based on the change of cold potential well bottom[C]The 2nd International Symposium on Computational Mechanics.Hong Kong and Macau.2009-11-30~2009-12-03.,2009.
; Bai YL(白以龙)
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