Dependence of Mono-Vacancy Formation Energy on the Parameter of Ashcroft's Potential |
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| Journal | Defect and Diffusion Forum (Volume 278) |
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| Volume | Defects and Diffusion in Metals |
| Edited by | David J. Fisher |
| Pages | 25-32 |
| DOI | 10.4028/www.scientific.net/DDF.278.25 |
| Citation | Amitava Ghorai, 2008, Defect and Diffusion Forum, 278, 25 |
| Online since | July, 2008 |
| Authors | Amitava Ghorai |
| Keywords | FCC Metal, Interstitial, Point Defect, Pseudopotential, Vacancy |
| Abstract | We show the calculation of the monovacancy formation energy ( v FH E1 ) for three different group-I monovalent fcc metals (Cu, Ag and Au) and two group-IV tetravalent fcc metals (Pb and Th) use a pseudopotential approach. Ashcroft's empty core model potential (AECMP) and nine different exchange and correlation functions (ECF) are used. The variation of v FH E1 with the parameter c r of AECMP for different ECF shows variations with the metals, and c r is observed to be greater than Bohr radius. |
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