SURFACE ENERGY OF NiAl ALLOY CALCULATED BY MOLECULAR DYNAMICS SIMULATION
NiAl表面能的分子动力学计算

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.