Molecular Dynamics of Solid Solution and Coexisting Liquid

Tadashi Akamatsu, Katsuyuki Kawamura

Research output: Contribution to journalArticle

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
Publication statusPublished - 1999
Externally publishedYes

Fingerprint

Molecular Dynamics
Molecular dynamics
Solid solutions
solid solutions
Liquid
molecular dynamics
Liquids
liquids
Minor
Crystal
liquid-solid interfaces
crystal lattices
Binary System
Sweep
Chemical analysis
Period of time
Crystal lattices
Molecular Dynamics Simulation
causes
cells

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Akamatsu, T., & Kawamura, K. (1999). Molecular Dynamics of Solid Solution and Coexisting Liquid. Molecular Simulation, 21(5-6), 387-399.

Molecular Dynamics of Solid Solution and Coexisting Liquid. / Akamatsu, Tadashi; Kawamura, Katsuyuki.

In: Molecular Simulation, Vol. 21, No. 5-6, 1999, p. 387-399.

Research output: Contribution to journalArticle

Akamatsu, T & Kawamura, K 1999, 'Molecular Dynamics of Solid Solution and Coexisting Liquid', Molecular Simulation, vol. 21, no. 5-6, pp. 387-399.
Akamatsu, Tadashi ; Kawamura, Katsuyuki. / Molecular Dynamics of Solid Solution and Coexisting Liquid. In: Molecular Simulation. 1999 ; Vol. 21, No. 5-6. pp. 387-399.
@article{c6100f6eeb5c40958298fecc3c4298b8,
title = "Molecular Dynamics of Solid Solution and Coexisting Liquid",
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.",
keywords = "MgO-CaO, NaCl-KCl, Partitioning of elements, Solid-liquid interface, Two-phase molecular dynamics",
author = "Tadashi Akamatsu and Katsuyuki Kawamura",
year = "1999",
language = "English",
volume = "21",
pages = "387--399",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor and Francis Ltd.",
number = "5-6",

}

TY - JOUR

T1 - Molecular Dynamics of Solid Solution and Coexisting Liquid

AU - Akamatsu, Tadashi

AU - Kawamura, Katsuyuki

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

KW - MgO-CaO

KW - NaCl-KCl

KW - Partitioning of elements

KW - Solid-liquid interface

KW - Two-phase molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=0005785009&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0005785009&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0005785009

VL - 21

SP - 387

EP - 399

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 5-6

ER -