材料科学与纳米材料学报

抽象的

Computing Thermo-Elasticity of Crystalline Systems from Quasi-Static and Quasi-Harmonic Approximations

Maurizio Destefanis

An effective algorithm for the calculation of the thermo-elasticity of solid compounds is discussed and implemented into the CRYSTAL program, a quantum-mechanical ab-initio simulation software (www. crystal.unito.it). The computational approach to the characterization of advanced properties of materials is becoming a powerful complementary tool to actual experiments in the laboratory because of its increasing accuracy and efficiency. The term thermo-elasticity means the thermal dependence of the elastic response of the system. More precisely, speaking about crystalline materials, we should talk about anisotropic thermo-elasticity. This explicitly refers to the ability of characterizing the directional elastic properties and not just their average values - that would be sufficient for isotropic media, such as fluids or amorphous solids.