Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy

TitleDevelopment of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy
Publication TypeJournal Article
Year of Publication2012
AuthorsMendelev MI, Kramer MJ, Hao SG, Ho KM, Wang CZ
Journal TitlePhilosophical Magazine
Volume92
Pages4454-4469
Date Published12/11
Type of ArticleArticle
ISBN Number1478-6435
Accession NumberWOS:000311944300008
Keywordsal, atomistic simulation, augmented-wave method, boundary diffusion, computer simulation, computer-models, CU, diffraction, dynamic simulations, EMBEDDED-ATOM-METHOD, grain, Grain boundaries, interatomic potential, liquid metals, metals, MOLECULAR, order, phase, range, solid-liquid interfacial energy, system
Abstract

A new interatomic potential for the NiZr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C 16 phase, being more stable than C 11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquidglass transformation in the NiZr2 alloy.

URL<Go to ISI>://WOS:000311944300008
DOI10.1080/14786435.2012.712220