A Gupta potential for magnesium in hcp phase

Computational Materials Science（2015）

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摘要

•Gupta potential is developed for Mg in HCP phase.•Cohesive energy, elastic constants, lattice constants, phonon dispersion are reproduced.•Surface energy, formation energies of defects, equation of state are computed.

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关键词

Gupta potential,Magnesium,Elastic constants,Defect,Phonon dispersion

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