Molecular Dynamics of Solid Solution and Coexisting Liquid

Tadashi Akamatsu; Katsuyuki Kawamura

doi:10.1080/08927029908022077

Molecular Dynamics of Solid Solution and Coexisting Liquid

Tadashi Akamatsu, Katsuyuki Kawamura

Graduate School of Environmental and Life Science

Research output: Contribution to journal › Conference article › peer-review

1 Citation (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 (Mg_0.875, Ca_0.125)O, Ca-rich (Mg_0.125, Ca_0.875)O, Na-rich (Na_0.875, K_0.125)Cl, and K-rich (Na_0.125, K_0.875)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 language	English
Pages (from-to)	387-399
Number of pages	13
Journal	Molecular Simulation
Volume	21
Issue number	5-6
DOIs	https://doi.org/10.1080/08927029908022077
Publication status	Published - 1999
Event	Proceedings of the 1997 11th Symposium on Molecular Simulation of Japan - Kurashiki, Japan Duration: Dec 11 1997 → Dec 13 1997

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

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10.1080/08927029908022077

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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",

note = "Funding Information: This research was supported, in part, by Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan (Project No. 0721 121 1).; Proceedings of the 1997 11th Symposium on Molecular Simulation of Japan ; Conference date: 11-12-1997 Through 13-12-1997",

year = "1999",

doi = "10.1080/08927029908022077",

language = "English",

volume = "21",

pages = "387--399",

journal = "Molecular Simulation",

issn = "0892-7022",

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TY - JOUR

T1 - Molecular Dynamics of Solid Solution and Coexisting Liquid

AU - Akamatsu, Tadashi

AU - Kawamura, Katsuyuki

N1 - Funding Information: This research was supported, in part, by Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan (Project No. 0721 121 1).

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

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U2 - 10.1080/08927029908022077

DO - 10.1080/08927029908022077

M3 - Conference article

AN - SCOPUS:0005785009

SN - 0892-7022

VL - 21

SP - 387

EP - 399

JO - Molecular Simulation

JF - Molecular Simulation

IS - 5-6

T2 - Proceedings of the 1997 11th Symposium on Molecular Simulation of Japan

Y2 - 11 December 1997 through 13 December 1997

ER -

Molecular Dynamics of Solid Solution and Coexisting Liquid

Abstract

Keywords

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