Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation

Dae Weon Kim, Katsuyuki Kawamura, Naoya Enomoto, Zenbe E. Nakagawa

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A molecular dynamic (MD) simulation with a new potential model has been performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of α-quartz-type GeO2 crystal was found over 6.0 GPa at 300 K. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.

Original languageEnglish
Pages (from-to)1097-1099
Number of pages3
JournalNippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
Volume104
Issue number12
Publication statusPublished - 1996
Externally publishedYes

Fingerprint

Quartz
Germanium
Molecular dynamics
germanium
quartz
molecular dynamics
Computer simulation
dioxides
coordination number
shrinkage
simulation
Phase transitions
Crystals
crystals
Experiments
germanium oxide

Keywords

  • α-quartz-type GeO
  • Molecular dynamics simulations
  • Structural transformation

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation. / Kim, Dae Weon; Kawamura, Katsuyuki; Enomoto, Naoya; Nakagawa, Zenbe E.

In: Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, Vol. 104, No. 12, 1996, p. 1097-1099.

Research output: Contribution to journalArticle

@article{6a90593e43834646aa06160aae532415,
title = "Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation",
abstract = "A molecular dynamic (MD) simulation with a new potential model has been performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of α-quartz-type GeO2 crystal was found over 6.0 GPa at 300 K. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.",
keywords = "α-quartz-type GeO, Molecular dynamics simulations, Structural transformation",
author = "Kim, {Dae Weon} and Katsuyuki Kawamura and Naoya Enomoto and Nakagawa, {Zenbe E.}",
year = "1996",
language = "English",
volume = "104",
pages = "1097--1099",
journal = "Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan",
issn = "1882-0743",
publisher = "Ceramic Society of Japan/Nippon Seramikkusu Kyokai",
number = "12",

}

TY - JOUR

T1 - Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation

AU - Kim, Dae Weon

AU - Kawamura, Katsuyuki

AU - Enomoto, Naoya

AU - Nakagawa, Zenbe E.

PY - 1996

Y1 - 1996

N2 - A molecular dynamic (MD) simulation with a new potential model has been performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of α-quartz-type GeO2 crystal was found over 6.0 GPa at 300 K. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.

AB - A molecular dynamic (MD) simulation with a new potential model has been performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of α-quartz-type GeO2 crystal was found over 6.0 GPa at 300 K. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.

KW - α-quartz-type GeO

KW - Molecular dynamics simulations

KW - Structural transformation

UR - http://www.scopus.com/inward/record.url?scp=0030379678&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030379678&partnerID=8YFLogxK

M3 - Article

VL - 104

SP - 1097

EP - 1099

JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

SN - 1882-0743

IS - 12

ER -