To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.

Accurate Interatomic Potentials for Ni, Al and Ni3Al

The deformation behaviour of intermetallic superlattice compounds

The physical and mechanical metallurgy of Ni3Al and its alloys is reviewed Emphasis is on developments within the past five years, a period of extremely rapid growth in research on the behaviour of this unusually interesting intermetallic compound This review is particularly concerned with solute effects on properties such as diffusion rates, ductility, fatigue resistance, and environmental stability, subjects that only recently have received much attention Novel processing techniques, including rapid solidification and powder processing, are shown to have played a key role in providing Ni3Al-base alloys with improved properties An assessment of needed areas of research to hasten commercial applications of Ni3Al alloys concludes the review

A.F. Voter

Papers

Computer simulation of grain boundaries in Ni3Al: The effect of grain boundary composition