Co Diffusion in a B2-Type Ordered NiAl Compound

Embedded-atom potential for B2-NiAl

An embedded-atom potential has been constructed for the intermetallic compound B2-NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2-NiAl, planar f...

Constitutional and thermal point defects in B2 NiAl

First-principles characterization of Ni diffusion kinetics in -NiAl

First-principles density functional theory calculations are performed to examine five postulated diffusion mechanisms for Ni in NiAl: next-nearest-neighbor NNN jumps, the triple defect mechanism, and three variants of the six-jump cycle. In contrast to most previous theoretical work, which employed empirical interatomic potentials, we provide a more accurate nonempirical description of the mech...

Equilibrium Point Defects in Nial and Similar B2 Intermetallics Studied by Pac

Point defects in NiAl and other structural intermetallics have been studied using perturbed angular correlation of gamma rays (PAC), by which signals are detected from antisite atoms and/or lattice vacancies in the first few atomic shells of probe atoms. For samples of quenched NiAl having 50 to 54 at.% Ni, site-fractions of Ni-vacancies (proportional to the vacancy concentration) were found to...

Site preference and effect of alloying on elastic properties of ternary B2 NiAl-based alloys