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Accurate Interatomic Potentials for Ni, Al and Ni3Al

Published online by Cambridge University Press:  26 February 2011

Arthur F. Voter and
Shao Ping Chen
Arthur F. Voter
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Shao Ping Chen
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

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.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 82: Symposium I – Characterization of Defects in Materials , 1986, 175
Copyright
Copyright © Materials Research Society 1987

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References

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