分子動力学法による単結晶金属の力学的材料定数の計算とポテンシャルの評価

概要

論文の詳細を見る
The purpose of the present study is to develop a procedure for calculating mechanical Material constants of simple crystalline metal by the molecular dynamic method (MD). Suitable parameters for total number of particles, incremental time and numbers in numerical integration of motion equations were investigated in MD simulations. Simulations for NVT ensemble MD in which a model simple crystal of α-Fe was stretched in simple or triaxial stress were carried out using Johnson or Morse potential. Mechanical material constants, that is, Young's modulus and Poisson's ratio for α-Fe, were calculated using the results obtained by the MD and statistical thermodynamics. We proposed a modified Johnson potential such that mechanical material constants calculated by the MD coincide with experimentally determined ones.
一般社団法人日本機械学会の論文
1996-07-25