Citation
Nl. Allan et al., Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions, J MOL ST-TH, 506, 2000, pp. 45-53
Citations number
33
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280
→ ACNP
Volume
506
Year of publication
2000
Pages
45 - 53
Database
ISI
SICI code
0166-1280(20000714)506:<45:CLDAHM>2.0.ZU;2-Z
Abstract
We discuss two novel methods, configurational lattice dynamics and hybrid M
onte Carlo, recently proposed by us for the calculation of the thermodynami
c properties of solid solutions. Results are presented for the mixing of Mn
O/MgO, CaO/MgO, RbCl/KCl, ZrO2/CaO and MgSiO3/MnSiO3. It is crucial to samp
le many different configurations and allow explicitly for the relaxation of
the local environment of each ion. Our methods are readily generalised to
high temperatures and high pressures, and the study of phase transitions. (
C) 2000 Elsevier Science B.V. All rights reserved.