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Exploration of Parameters of Ashcroft’s Potential Using Monovacancy Formation Energy and Different Exchange and Correlation Functions for some Trivalent FCC Metals

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Abstract:

A pseudopotential approach has been used to study the variation of the vacancy formation energy as a function of the parameter of Ashcroft's empty core model potential (AECMP) and nine different exchange and correlation functions (ECF) for some trivalent fcc metals, viz. Al, La, Sc, γ-Ce, Pr and Yb. The criterion used is that should be greater than the Bohr radius ( ). There is a systematic increase in the fitted value of in going from one ECF to another, as follows: KK < Sham < GV < Kle < Harr < VS < Tay < Hub < MD and it is difficult to assign a particular value of for all ECFs for a particular trivalent fcc metal. The inherent simplicity of AECMP makes it difficult to have a universal parameter for all types of atomic property calculations.

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Defects and Diffusion, Theory and Simulation View Preview

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Periodical:

Defect and Diffusion Forum (Volume 294)

Pages:

113-118

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.294.113

Citation:

Cite this paper

Online since:

December 2009

Authors:

Amitava Ghorai

Keywords:

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

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