Parameters of Heine and Abarenkov model potential (HAP) have been computed in this
paper for sixteen body centered cubic (bcc) closed pack crystals. From the minimization of
structure dependent energy of the pure crystal the inter-relation between the two parameters is
first determined. Calculation uses pseudopotential technique with nine different exchange and
correlation functions (ECF) and either only available experimental value of vacancy formation
energy (VFE) or that obtained from an empirical relation based on other experimental parameters
(Melting temperature, cohesive energy or activation energy) as tool. The variation of VFE with
one parameter of HAP and different ECF show sharp fall in VFE near very small value of it after
which it shows constancy for all bcc crystals. Comparison is made with parameter of Ashcroft
model also. For increase in valency this parameter of HAP increases and show distinct different
curves.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:79678 |
| Date | 24 June 2022 |
| Creators | Ghorai, Amitava |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/acceptedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | urn:nbn:de:bsz:15-qucosa2-796703, 2, qucosa:79670 |
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