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Titolo:
Ab initio calculation of phase diagrams of oxides
Autore:
Lavrentiev, MY; Allan, NL; Barrera, GD; Purton, JA;
Indirizzi:
Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England Univ Bristol Bristol Avon England BS8 1TS Bristol BS8 1TS, Avon, England Univ Nacl Patagonia, SJB, Dept Quim, RA-9005 Comodoro Rivadavia, ArgentinaUniv Nacl Patagonia Comodoro Rivadavia Argentina RA-9005 avia, Argentina Daresbury Lab, Res Council, Cent Lab, Warrington WA4 4AD, Cheshire, England Daresbury Lab Warrington Cheshire England WA4 4AD 4AD, Cheshire, England
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 17, volume: 105, anno: 2001,
pagine: 3594 - 3599
SICI:
1520-6106(20010503)105:17<3594:AICOPD>2.0.ZU;2-E
Fonte:
ISI
Lingua:
ENG
Soggetto:
HYBRID MONTE-CARLO; MOLECULAR-DYNAMICS; LATTICE-DYNAMICS; ORDER-DISORDER; HIGH-PRESSURES; SIMULATION; TEMPERATURES; PEROVSKITE; ALLOYS; MGSIO3;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
25
Recensione:
Indirizzi per estratti:
Indirizzo: Allan, NL Univ Bristol, Sch Chem, Cantocks Close, Bristol BS8 1TS, Avon, England Univ Bristol Cantocks Close Bristol Avon England BS8 1TS England
Citazione:
M.Y. Lavrentiev et al., "Ab initio calculation of phase diagrams of oxides", J PHYS CH B, 105(17), 2001, pp. 3594-3599

Abstract

We show how Monte Carlo simulations with the explicit interchange of cations, the semigrand-canonical ensemble and configurational bias techniques, can be used to calculate phase diagrams for oxides, including both solid andliquid phases. We illustrate our approach with the system CaO/MgO where our techniques take full account of local structural distortion and clustering due to the large mismatch between the sizes of the two cations. All the characteristic features of the MgO/CaO phase diagram, including the eutecticpoint and the regions of Liquid-solid coexistence, are reproduced.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 09:48:17