Molecular Dynamics Simulations of the Elastic Anisotropy of Pd at Extreme Conditions

XL Zhang and YX Han and H Jia and N Qu and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 69, 735-740 (2018).

DOI: 10.1088/0253-6102/69/6/735

It is very interesting to discover the elastic properties of engineering material palladium, especially its elastic anisotropy along Hugoniot states. We here investigate the evolution of its high pressure and temperature (PT) elastic ansotropy along Hugoniot using molecular dynamics simulations based on accurate classical interatomic potential. In order to testify the validity of the interatomic potential of Pd in describing the high PT elastic properties, we calculate its isothermal and adiabatic elastic moduli using molecular dynamics method. The obtained data are in good agreement with experimental data. From the isothermal elastic constants, we deduce the Hugoniot acoustic velocities and find that the resulting data are in good agreement with experimental acoustic velocity data. Based on the reliable elastic constants, we further investigate the spacial elastic ansotropy along Hugoniot PT states. It is found that the spacial elastic anisotropy of Pd increases along Hugoniot states.

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