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A Study of the Variation of Monovacancy Formation Energy with the Parameter of Ashcroft's Potential and Different Exchange and Correlation Functions for Some Group-IIa and Group-VIII FCC Metals in the Active Divalent State

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Abstract:

Graphs of monovacancy formation energy ( ) versus the parameter, , of Ashcroft's empty-core model potential (AECMP) and nine different exchange and correlation functions (ECF) are shown for two different group-IIa divalent fcc metals (Ca and Sr) and seven group-VIII divalent fcc metals in an active valence state (γ-Fe, β-Co, Rh, Ir, Ni, Pd and Pt). The criterion used is that is greater than the Bohr radius. There is a systematic increase and decrease in the fitted value of , and the calculated value of , respectively, in going from one ECF to other, as follows: Sham

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Defects and Diffusion in Metals XI View Preview

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Periodical:

Defect and Diffusion Forum (Volume 293)

Pages:

11-18

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.293.11

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Online since:

August 2009

Authors:

Amitava Ghorai

Keywords:

Correlation Function, Exchange Function, FCC Metals, Model Pseudopotential, Point Defect, Vacancy

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© 2009 Trans Tech Publications Ltd. All Rights Reserved

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