Calculation of parameters of Heine and Abarenkov model potential for bcc crystals

Autor:	Ghorai, Amitava
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	Point defect vacancy Heine and Abarenkov model pseudopotential bcc crystal exchange and correlation function info:eu-repo/classification/ddc/530 ddc:530
Druh dokumentu:	Článek
Popis:	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.
Databáze:	Networked Digital Library of Theses & Dissertations
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