Letter to the Editor: Ab Initio Molecular Dynamics Simulation of Liquid Nasn Alloy

G. Seifert, G. Pastore, R. Car

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

A first-principles molecular-dynamics study of liquid NaSn alloy is presented. The structural properties (static structure factor, bond angle distribution) are discussed. The calculated static structure factor is in good agreement with that from neutron diffraction experiments. The calculations show a tendency of network formation of threefold and fourfold coordinated tin atoms in the liquid. Tetrahedral Sn4 complexes-Zintl anions [Sn44]-which are typical structural units in solid NaSn are nearly absent in the liquid. As a consequence of the network formation there is an indication of a ‘bimodal’ bond angle distribution for the tin atoms.

Original languageEnglish (US)
Pages (from-to)L179-L183
JournalJournal of Physics Condensed Matter
Volume4
Issue number11
DOIs
StatePublished - Mar 16 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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