Structural disorder within computer-simulated crystalline clusters of alkali halides

A. Frenkel, E. Shasha, O. Gorodetsky, A. Voronel

Research output: Contribution to journalArticlepeer-review

Abstract

The method of molecular-dynamics (MD) simulation of alkali halides and computer code cluster were developed. The method was applied to calculate structural and kinetic characteristics of small clusters of RbBr, NaBr, NaI, NaCl, KI, and KCl from 10 K to their assumed melting points (Tm). The temperature dependence of relative mean-square vibrational amplitudes has a universal character and satisfies the Lindemann criterion of melting in the vicinity of Tm. In spite of the size effect the values of Tm for all the salts except NaI agree within the error bars of about 100 K with the bulk melting temperatures. The anomalous behavior of NaI at about 200 K below its experimental melting point is interpreted in terms of enhanced mobility of Na+ ions linked to the anomalous enhancement of conductivity observed previously for this salt.

Original languageEnglish
Pages (from-to)1283-1286
Number of pages4
JournalPhysical Review B-Condensed Matter
Volume48
Issue number2
DOIs
StatePublished - 1993

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