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Indexed by:期刊论文

Date of Publication:2013-09-01

Journal:MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Included Journals:SCIE、EI、Scopus

Volume:21

Issue:6

ISSN No.:0965-0393

Abstract:The potential parameters for a Gupta-type many-body potential are fitted for the first two rare earth elements, La and Ce. The experimental cohesive energies, lattice parameters and elastic constants of beta-La and gamma-Ce solids of the face-centered cubic (fcc) phase are well reproduced. The theoretical P-V curves, sound velocities and Debye temperatures of beta-La and gamma-Ce solids are in reasonable agreement with experimental data. The vacancy formation energies and surface energies are also predicted. In particular, the phonon dispersion relationship and vibrational frequencies at high symmetric points within the first Brillouin zone from our potential are consistent with experimental ones. Molecular dynamics simulation are performed to determine the melting temperature of La and Ce solids as well as the radial distribution function of liquid La, which are also in line with experimental data. All these agreements indicate the validity of the current set of potential parameters. Thus, the Gupta potential developed here would be useful in future simulation of La, Ce solids and their alloys.