Geometry Optimization Calculations for the Elasticity of Gold at High Pressure

[摘要] We present embedded atom method based geometry optimization aspects of pressure effect on some elastic and mechanical properties of gold. During study, we determined the pressure dependency of equilibrium volume, typical cubic elastic constants, bulk modulus, shear modulus, young modulus, and elastic wave velocities of the considered metal with varying pressure between 0 GPa and 1000 GPa. Finally, we carried out a benchmark between our results and other available theoretical calculations and experimental data. The results of the study mutually agree with the previous findings and provide a deeper outlook for high pressure behavior of the studied metal.

[学科分类] 材料工程