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

【摘要】 <正> 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.更多还原

【Abstract】 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.更多还原