A continuum thermal stress theory for crystals based on interatomic potentials  

作　　者：LIU XiaoLei TANG QiHeng WANG TzuChiang 

机构地区：[1]State Key Laboratory of Nonlinear Mechanics,Institute of Mechanics,Chinese Academy of Sciences

出　　处：《Science China(Physics,Mechanics & Astronomy)》2014年第2期208-217,共10页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11021262,11172303,11132011);National Basic Research Program of China(Grant No.2012CB937500)

摘　　要：This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials.The effect of finite temperature is taken into account via a harmonic model.An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat,coefficient of thermal expansion and lattice constant.Then we calculate the elastic constants of copper at finite temperature.The calculation results are in good agreement with experimental data.The thermal stress theory is applied to an anisotropic crystal graphite,in which the Brenner potential is employed.Temperature dependence of the thermodynamic properties,lattice constants and thermal strains for graphite is calculated.The calculation results are also in good agreement with experimental data.This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials. The effect of finite temperature is taken into account via a harmonic model. An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat, coefficient of thermal expansion and lattice constant. Then we calculate the elastic constants of copper at finite temperature. The calculation results are in good agreement with experimental data. The thermal stress theory is applied to an anisotropic crystal graphite, in which the Brenner potential is employed. Tem- perature dependence of the thermodynamic properties, lattice constants and thermal strains for graphite is calculated. The cal- culation results are also in good agreement with experimental data.

关 键 词：thermal stress theory interatomic potential thermal strain finite temperature 

分 类 号：O562.4[理学—原子与分子物理] TN252[理学—物理]