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An embedded atom analysis of Au and Pt substitutional atoms in Ni

Published online by Cambridge University Press:  31 January 2011

P. Ruppa  and
C. M. Gilmore
P. Ruppa*
Affiliation:
School of Engineering and Applied Science, The George Washington University, Washington, DC 20052
C. M. Gilmore
Affiliation:
School of Engineering and Applied Science, The George Washington University, Washington, DC 20052
*
a)Present address: Universitat Stuttgart, Stuttgart, West Germany.
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Abstract

The Embedded Atom Model (EAM) was utilized to analyze the energy and strain surrounding Au and Pt atoms substituted into a Ni crystal. Au substituted into Ni has a large positive size difference and a positive heat of mixing; Pt substituted into Ni has a large positive size difference and a negative heat of mixing. The EAM predicted highly anisotropic strain fields around the substitutional atom with large positive strains in the [110] direction and small or negative strains in the [100] and [111] directions. This is in contrast to the normal assumption that the strain around a substitution atom is spherically symmetric. The cohesive energy of the atoms around the substitutional atom was found to depend upon the crystallographic direction relative to the substitutional atom in addition to the radial distance from the substitutional atom. The EAM predicted an energy increase for Au substituted into Ni and an energy decrease for Pt substituted into Ni. The EAM results were compared with an elastic analysis.

Type
Articles
Information
Journal of Materials Research , Volume 4 , Issue 3 , June 1989 , pp. 552 - 556
Copyright
Copyright © Materials Research Society 1989

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