Theoretical study of point defects in crystalline zircon

Physics and Chemistry of Minerals

Volumn 27, Issue 2, 1999, Pages 138-143

  Crocombette, J P ^a  

^a DIF   (France)

Author keywords

First principles calculations; Point defects; Zircon

Indexed keywords

DEFECT; DIFFUSION; NUMERICAL METHOD; ZIRCON;

EID: 0033507951     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002690050250     Document Type: Article

References (13)

1. Carbonaro CM, Fiorentini V, Massida S (1997) Ab-initio study of oxygen vacancies in α-quartz. J Non-cryst Solids 221:89-96
2. Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys Rev Lett 45:566-569
3. Crocombette JP, Ghaleb D (1998) Modelling the structure of zircon: empirical potentials, ab initio electronic structure. J Nucl Mat 257:282-286
4. Ewing RC, Lutze W, Weber WJ (1995) Zircon: a host phase for the disposal of weapons plutonium. J Mater Res 10: 243-246
5. 2. Phys Rev Lett 81:3447-3450
6. Jomard G, Petit T, Magaud L, Pasturel A (1998) First-principles calculations to describe zirconia polymorphs. Materials Research Society Symposium Proc. vol. 492, pp 79-84
7. Laasonen K, Car R, Lee C, Vanderbilt D (1991) Implementation of ultrasoft pseudopotential in ab initio molecular dynamics. Phys Rev B 43:6796-6799
8. Meldrum A, Boatner LA, Weber WJ, Ewing RC (1998) A transient liquid-like phase in the displacement cascades of zircon, hafnon and thorite. Nature 395:56-58
9. Pickett WE (1989) Pseudopotential method in condensed matter applications. Computer Physics Reports 9:115-198
10. Robinson K, Gibbs GV, Ribbe PH (1971) The structure of zircon: a comparison with garnet. Am Mineral 56:782-790
11. Satta A, Willaime F, De Gironcoli S (1998) Vacancy self-diffusion parameters in tungsten: finite electron-temperature LDA calculations. Phys Rev B 57:11 184-11 192
12. Vanderbilt (1990) Soft self-consistent pseudopotentials in a generalized eigenvalues formalism. Phys Rev B 41:7892-7895
13. Watson EB, Cherniak DJ (1997) Oxygen diffusion in zircon. Earth Planet Sci Lett 148:527-544