Interatomic potentials for NiAl alloy and the calculation of point defects properties

• 作 者: 顾强 王月霞 王宝义 徐刚毅 王天民
• 机 构: Department of Materials Science, Lanzhou University,Lanzhou 730000,China,Department of Materials Sci
• 出 处: Science in China(Series E:Technological Sciences)
• 发表日期: 1996年05期
• 关键词: NiAl defects intermetallic fitting modulus neighbor ordered tight calculating co

The potential functions of the F-S model for ordered high-temperature intermetallic compound NiAl with a B2 structure are constructed by fitting the lattice constant,cohesive energy and the bulk modulus.And by using the pressure-volume (P-V) relation proposed by Rose et al,the potential functions are modified further.Based on the potentials and also for a testing of the potentials,the point defects properties have been studied by the molecular dynamics method.

The potential functions of the FS model for ordered high-temperature intermetallic compound NiAl with a B2 structure are constructed by fitting the lattice constant, cohesive energy and the bulk modulus. And by using the pressure-volume (PV) relation proposed by Rose et al , the potential functions are modified further. Based on the potentials and also for a testing of the potentials, the point dys properties have been studied by the molecular dynamics method.