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Spatial Redistribution of Niobium Additives Near Nickel Surfaces

Published online by Cambridge University Press:  10 February 2011

Leonid S. Muratov  and
Bernard R. Cooper
Leonid S. Muratov
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506
Bernard R. Cooper
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506
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Abstract

The spatial redistribution of niobium atoms near the surface of pure nickel has been considered in the low niobium concentration limit. The calculation of free energy includes lattice relaxation around niobium atoms by using molecular dynamics (MD) incorporating atomistic potentials based on ab-initio quantum mechanical calculations and includes vibrational entropy phenomenologically within the local harmonic approximation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 407
Copyright
Copyright © Materials Research Society 1996

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