A continuum thermal stress theory for crystals based on interatomic potentials

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.