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Titolo:
Molecular dynamics study of the self-diffusion of ions in B2O3 melt at high pressure
Autore:
Diefenbacher, J; McMillan, PF;
Indirizzi:
Arizona State Univ, Sci & Engn Mat Program, Tempe, AZ 85287 USA Arizona State Univ Tempe AZ USA 85287 gn Mat Program, Tempe, AZ 85287 USA Royal Inst Great Britain, Davy Faraday Res Labs, London W1S 4BS, England Royal Inst Great Britain London England W1S 4BS London W1S 4BS, England Univ London Univ Coll, Dept Chem, London WC1H OAJ, England Univ London Univ Coll London England WC1H OAJ , London WC1H OAJ, England
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 34, volume: 105, anno: 2001,
pagine: 7973 - 7978
SICI:
1089-5639(20010830)105:34<7973:MDSOTS>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
HIGH-TEMPERATURE SYNTHESES; BORON SUBOXIDE B6O; N-O SYSTEM; COMPUTER-SIMULATION; STRUCTURAL-CHANGES; LIQUID SILICATES; NA2SI4O9 LIQUID; VISCOSITY; GLASS; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Diefenbacher, J Arizona State Univ, Sci & Engn Mat Program, Tempe, AZ 85287 USA Arizona State Univ Tempe AZ USA 85287 Tempe, AZ 85287 USA
Citazione:
J. Diefenbacher e P.F. McMillan, "Molecular dynamics study of the self-diffusion of ions in B2O3 melt at high pressure", J PHYS CH A, 105(34), 2001, pp. 7973-7978

Abstract

Molecular dynamics (MD) simulations were carried out in order to investigate the structure and transport properties of boron oxide melt, as a function of pressure. The simulations show a rapid initial increase in the diffusion coefficients of boron and oxygen ions to similar to5-7 GPa, followed by a slower increase from 7 to 14 GPa, The increase in ion diffusivities is correlated with an increase in the proportion of BO4 to BO3 units. These results can be used to help rationalize an increase in growth rate of boron suboxide (B6O) crystals, observed from B2O3-B6O melts in the 0-4 GPa pressure range.

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Documento generato il 18/11/17 alle ore 03:44:03