Monte Carlo study of short-range order and displacement effects in disordered CuAu

Citation
O. Malis et al., Monte Carlo study of short-range order and displacement effects in disordered CuAu, PHIL MAG B, 79(6), 1999, pp. 869-879
Citations number
20
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
ISSN journal
1364-2812 → ACNP
Volume
79
Issue
6
Year of publication
1999
Pages
869 - 879
Database
ISI
SICI code
1364-2812(199906)79:6<869:MCSOSO>2.0.ZU;2-5
Abstract
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations ba sed on the effective medium theory of metallic cohesion. These simulations correctly reproduce the chemically specific nearest-neighbour distances in the random alloy across the entire CuxAu1-x concentration range. In the ran dom equiatomic CuAu alloy, the chemically specific pair distances depend st rongly on the local atomic environment (i.e. fraction of like/unlike neares t neighbours). In CuAu alloy with short-range order, the relationship betwe en local environment and displacements remains qualitatively similar. Howev er, the increase in short-range order causes the average Cu-Au distance to decrease below the average Cu-Cu distance, as it does in the ordered CuAuI phase. Many of these trends can be understood qualitatively from the differ ent neutral sphere radii and compressibilities of the Cu and Au atoms.