Journal
ACTA PHYSICA POLONICA A
Volume 128, Issue 3, Pages 440-446Publisher
POLISH ACAD SCIENCES INST PHYSICS
DOI: 10.12693/APhysPolA.128.440
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In this study, new potential parameters for Mg3Bi2 are proposed which is the Born-Mayer-Huggins type potential. Static, dynamic and transport properties are studied for this material from 300 K up to 1600 K with classical molecular dynamics simulation. Mechanical properties; like elastic constants (C-11, C-12, C-13, C-33, C-44), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and first-principle studies. Our results give a good description of the Mg3Bi2 system: lattice constants,alpha -> beta transition temperature, melting temperature, diffusion coefficient, density and mechanical properties are promising.
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