Molecular dynamics of topological and chemical orders in liquid Al1-xMnxalloys
- 11 April 1994
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 6 (15) , 2853-2860
- https://doi.org/10.1088/0953-8984/6/15/008
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 Al60Mn40 alloys using molecular dynamics simulations. The results are in good agreement with the most accurate diffraction data. The correlation of the structural trend with the characteristic variation in the electronic structure is established.Keywords
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