期刊
PHILOSOPHICAL MAGAZINE
卷 92, 期 35, 页码 4454-4469出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2012.712220
关键词
atomistic simulation; computer simulation; grain boundaries; grain boundary diffusion; interatomic potential; liquid metals; molecular dynamic simulations; solid-liquid interfacial energy
类别
资金
- US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering
- US Department of Energy by Iowa State University [DE-AC02-07CH11358]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据