In this paper, the transferability of a pseudopotential proposed by Fiolhais et al. is assessed. This model, developed for simple metals in the solid state, is used to predict the behavior of these elements in the liquid state by means of molecular dynamic simulations. Comparisons between simulation predictions and experimental results for static structural properties, as well as available self-diffusion coefficients demonstrate its adequacy for the description of the interatomic interactions of all the alkali and alkaline-earth metals, as well as of the polyvalent metals Al, Tl, and Pb, and alloys of alkali metals.

Date Published: 5 April 2004
PDF: 7 pages
Proc. SPIE 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 April 2004); doi: 10.1117/12.555438

Published in SPIE Proceedings Vol. 5400:
Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)