- Titel
- Determination of the parameters of Heine and Abarenkov model potential in hcp crystals
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-796777
- Quellenangabe
- Diffusion fundamentals - 33
Erscheinungsjahr: 2021
Jahrgang: 33
Seiten: 1-6
Artikelnummer: 3 - Erstveröffentlichung
- 2021
- Abstract (EN)
- Parameters of Heine and Abarenkov potential has been computed in this paper for twenty two hexagonal closed pack (hcp) crystals. From the minimization of structure dependent energy of the pure crystal the inter-relation between the two parameters of the potential is first determined. Calculation uses pseudopotential technique with nine different exchange and correlation functions and either only available experimental value of vacancy formation energy (E1vF) or that obtained from an empirical relation based on other experimental parameters (Melting temperature, cohesive energy or activation energy) as tool. The variation of E1vF with parameter A of HAP and different exchange and correlation functions (ECF) show sharp fall in E1vF near very small value of A after which it shows constancy for all hcp crystals. Comparison is made with parameter of Ashcroft model also. For Aschroft this variation is almost flat showing averageness while for Heine and Abarenkov sharp variations are there from one hcp crystal to other.
- Freie Schlagwörter (EN)
- Point defect, vacancy, Heine and Abarenkov model pseudopotential, bcc crystal, exchange and correlation function
- Klassifikation (DDC)
- 530
- Version / Begutachtungsstatus
- angenommene Version / Postprint / Autorenversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-796777
- Veröffentlichungsdatum Qucosa
- 21.06.2022
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0