HYBRID MONTE-CARLO AND LATTICE-DYNAMICS SIMULATIONS - THE ENTHALPY OFMIXING OF BINARY OXIDES

Authors
PURTON JA BLUNDY JD TAYLOR MB BARRERA GD ALLAN NL
Citation
Ja. Purton et al., HYBRID MONTE-CARLO AND LATTICE-DYNAMICS SIMULATIONS - THE ENTHALPY OFMIXING OF BINARY OXIDES, Chemical communications, (5), 1998, pp. 627-628
Citations number
12
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
5
Year of publication
1998
Pages
627 - 628
Database
ISI
SICI code
1359-7345(1998):5<627:HMALS->2.0.ZU;2-C
Abstract
We present two novel methods for the calculation of the enthalpies of mixing of oxides; both the sampling of many different configurations a nd the effects of ionic relaxation, which have been largely neglected in previous studies, are crucial.