Development of modified embedded-atom model and molecular dynamics simulation of cesium

WM Lv and LM Yan and ZM Wang and DQ Zhang and XJ Li and H Wang and YD Hu and BH Yue, COMPUTATIONAL MATERIALS SCIENCE, 194, 110451 (2021).

DOI: 10.1016/j.commatsci.2021.110451

A modified embedded-atom model (MEAM) is developed for cesium to reproduce its high-pressure phase transition and compared with the embedded-atom model (EAM) and the PBE (Perdew-Burke-Ernzerhof) functional. The MEAM reproduces successfully the high-pressure phase transition from body-centered cubic (bcc) structure to face-centered cubic (fcc) structure at 0 K in terms of formation energy as a function of pressure, and the evaluated compression curve agrees satisfactorily with the experimental observations reported in literatures. Though the EAM can also reproduce the high-pressure phase transition, it behaves much stiffer than experimental observations and is almost uncompressible below 0.2 GPa at 0 K. On the other hand, the PBE functional cannot reproduce the high-pressure phase transition and the calculated results become unstable under high pressure. Finally, the elastic constants, Poisson's ratio, radial distribution function, lattice constant, vacancy formation energy, interstitial formation energy, and melting point are evaluated using molecular dynamics simulation based on the MEAM.

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