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论文类型： 期刊论文

发表时间： 2015-02-15

发表刊物： COMPUTATIONAL MATERIALS SCIENCE

收录刊物： SCIE

卷号： 98

页面范围： 328-332

ISSN号： 0927-0256

关键字： Gupta potential; Magnesium; Elastic constants; Defect; Phonon dispersion

摘要： A Gupta-type many-body potential has been constructed for magnesium. The potential parameters are fitted to the experimental lattice constants, cohesive energy and elastic constants of magnesium solid with hexagonal-close-packed (hcp) structure. Using this potential, the physical properties of hcp Mg solid including bulk modulus, shear modulus, Debye temperature, sound velocities, phonon dispersion curves, vacancy formation energy, the surface energies, and melting point are calculated and compared well with the experimental data. Furthermore, self-interstitial atom (SIA) formation energies and energy-volume curves of hcp and bcc phases from our potential agree reasonably with density function theory (DFT) calculations and experiments. Therefore, this potential would be useful in future simulation of Mg solids and alloys. (C) 2014 Elsevier B.V. All rights reserved.