NiAl表面能的分子动力学计算  

SURFACE ENERGY OF NiAl ALLOY CALCULATED BY MOLECULAR DYNAMICS SIMULATION

作　　者：沙宪伟[1] 张修睦[1] 陈魁英[1] 李依依 

机构地区：[1]中国科学院金属研究所

出　　处：《金属学报》1996年第11期1184-1188,共5页Acta Metallurgica Sinica

摘　　要：利用嵌入原子类型的势函数，通过分子动力学方法计算了Ｂ２结构标准化学计量比ＮｉＡｌ合金的四个低指数晶面在６种温度时的表面能．计算结果表明，表面能随温度的升高呈增加趋势；最密排面的表面能最低；一些表面在高温下发生了重构或成分偏析等表面反应．用类似方法计算了ｆｃｃ结构Ｎｉ的表面能，计算结果与已知实验研究基本一致．Via embedded atom type potential and molecular dynamics simulation, surface energies of four low index lattice planes at six different temperatures have been calculated for B2 stoichiometric NiAl alloy. Surface energy increases gradually with the temperature; the closest-packed plane has the lowest surface energy: surface reaction such as reconstruction and compositional preference occurs on some specific surfaces at high temperature. Calculation of surface energy has also been performed for fcc structure Ni with similar method, and the results coincide with the known experiments.

关 键 词：表面能 分子动力学 镍铝合金 

分 类 号：TG146.15[一般工业技术—材料科学与工程]