Molecular Dynamics of Solid Solution and Coexisting Liquid

Tadashi Akamatsu, Katsuyuki Kawamura

Research output: Contribution to journalConference article

6 Citations (Scopus)

Abstract

Two-phase molecular dynamics (MD) simulations of coexisting solid and liquid were performed for binary systems MgO-CaO and NaCl-KCl. Solid solution crystal and its melt having the same composition were placed in a basic cell, and the compositional change of solid and liquid during MD calculation was observed. The starting compositions were Mg-rich (Mg0.875, Ca0.125)O, Ca-rich (Mg0.125, Ca0.875)O, Na-rich (Na0.875, K0.125)Cl, and K-rich (Na0.125, K0.875)Cl. The concentration of "minor element" in the liquid was detected for some calculations where solid-liquid interface was maintained for a long period of time, more than 400 ps (= 200 × 103 steps). These minor elements were swept out into liquid during the growth of the crystal lattice, because of the mismatch of cationic size. It was easier to cause the differentiation in MgO-CaO system than in NaCl-KCl system.

Original languageEnglish
Pages (from-to)387-399
Number of pages13
JournalMolecular Simulation
Volume21
Issue number5-6
DOIs
Publication statusPublished - Jan 1 1999
EventProceedings of the 1997 11th Symposium on Molecular Simulation of Japan - Kurashiki, Japan
Duration: Dec 11 1997Dec 13 1997

    Fingerprint

Keywords

  • MgO-CaO
  • NaCl-KCl
  • Partitioning of elements
  • Solid-liquid interface
  • Two-phase molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this