Atomistic simulations of the phase stability and elastic properties of nickel-zirconium alloys
作者： F.J. Cherne , M.I. Baskes , R.B. Schwarz
DOI: 10.1016/S0022-3093(02)01982-8
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摘要: Abstract We study the phase stability and elastic properties of amorphous crystalline nickel–zirconium alloys using modified embedded-atom method (MEAM). This binary system was chosen because it has been extensively characterized both in phases. The MEAM potentials developed here predict melting temperatures pure Ni Zr, those known NiZr intermetallic compounds to better than 13%. For all structures, enthalpies formation predicted by model compare favorably experimental data. calculated atomic volumes show a slight negative deviation from Vegard’s law. Calculated values shear modulus also good agreement with experiment.
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