Partial structure factors of alloys by molecular dynamics: influence of the size rate for three systems of alkali metals

J.-F. Wax; N. Jakse; J.-L. Bretonnet

doi:10.1117/12.299603

1 January 1998 Partial structure factors of alloys by molecular dynamics: influence of the size rate for three systems of alkali metals

J.-F. Wax, N. Jakse, J.-L. Bretonnet

Author Affiliations +

Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299603
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

Abstract

Molecular dynamics simulation is used to predict the structure factor of metallic alloys in the liquid state. Whereas the experiment does not easily and cheaply allow one to determine the partial structure factors, numerical simulation is able to get them provided the interaction potentials are known. The effective ion-ion forces are deduced from the electron-ion interaction. Then, the partial structure factors of Na-K, Na-Rb and Na-Cs are calculated, at equiatomic composition, and the influence of the size rate between the atoms of each component is studied.

Citation Download Citation

J.-F. Wax, N. Jakse, and J.-L. Bretonnet "Partial structure factors of alloys by molecular dynamics: influence of the size rate for three systems of alkali metals", Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); https://doi.org/10.1117/12.299603

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