Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations

Authors
Fracchia, RM Purton, JA Allan, NL Barron, THK Barrera, GD Blundy, JD
Citation
Rm. Fracchia et al., Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations, RADIAT EFF, 151(1-4), 1999, pp. 197-202
Citations number
11
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
RADIATION EFFECTS AND DEFECTS IN SOLIDS
ISSN journal
10420150 → ACNP
Volume
151
Issue
1-4
Year of publication
1999
Pages
197 - 202
Database
ISI
SICI code
1042-0150(1999)151:1-4<197:TOSSVL>2.0.ZU;2-3
Abstract
Two novel methods recently proposed by us for the calculation of the thermo dynamic properties of solid solutions are compared. Results are presented f or the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many differen t configurations and allow explicitly for the effects of ionic relaxation. Our methods are readily generalised to high temperatures and high pressures .