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Interatomic Potentials for Al and Ni From Experimental Data and AB Initio Calculations

Published online by Cambridge University Press:  10 February 2011

Y. Mishin ,
D. Farkas ,
M. J. Mehl  and
D. A. Papaconstantopoulos
Y. Mishin
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061-0237
D. Farkas
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061-0237
M. J. Mehl
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5345
D. A. Papaconstantopoulos
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5345
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Abstract

New embedded-atom potentials for Al and Ni have been developed by fitting to both experimental data and the results of ab initio calculations. The ab initio data were obtained in the form of energies of different alternative computer-generated crystalline structures of these metals. The potentials accurately reproduce basic equilibrium properties of Al and Ni such as the elastic constants, phonon dispersion curves, vacancy formation and migration energies, stacking fault energies, and surface energies. The equilibrium energies of various alternative structures not included in the fitting database are calculated with these potentials. The results are compared with predictions of total-energy tight-binding calculations for the same structures. The embedded-atom potentials correctly reproduce the structural stability trends, which suggests that they are transferable to different local environments encountered in atomistic simulations of lattice defects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 535
Copyright
Copyright © Materials Research Society 1999

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