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Spatial Redistribution of Niobium Additives Near Nickel Surfaces
Published online by Cambridge University Press: 10 February 2011
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.
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- Copyright © Materials Research Society 1996
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