MOLECULAR-DYNAMICS OF TOPOLOGICAL AND CHEMICAL ORDERS IN LIQUID AL(1-X)MN(X) ALLOYS

Authors
DOPHUONG L MANH DN PASTUREL A
Citation
L. Dophuong et al., MOLECULAR-DYNAMICS OF TOPOLOGICAL AND CHEMICAL ORDERS IN LIQUID AL(1-X)MN(X) ALLOYS, Journal of physics. Condensed matter, 6(15), 1994, pp. 2853-2860
Citations number
16
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
6
Issue
15
Year of publication
1994
Pages
2853 - 2860
Database
ISI
SICI code
0953-8984(1994)6:15<2853:MOTACO>2.0.ZU;2-J
Abstract
We present an atomistic simulation of the structure of liquid Al1-xMnx alloys based on interatomic forces derived from quantum theory. Using the intra-atomic potentials calculated within the tight-binding bond approach, we study the structural properties of liquid Al80Mn20 and Al 60Mn40 alloys using molecular dynamics simulations. The results are in good agreement with the most accurate diffraction data. The correlati on of the structural trend with the characteristic variation in the el ectronic structure is established.