Stress-Strain Response Of Rock-Forming Minerals By Molecular Dynamics Simulation

Yong Seok Seo, Yasuaki Ichikawa, Katsuyuki Kawamura

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We show a series of molecular dynamics (MD) simulation to determine material properties (i. e., the elastic moduli and the strength) of quartz, muscovite and albite under uniaxial compression and shearing. Note that these are major rock-forming minerals of granite, and are of anisotropic properties. Interatomic potentials are essentially important for the MD calculation, and we used a generalized potential function [1]. MD basic cells imposed are composed of 900 atoms for quartz, 936 atoms for albite and 1, 512 atoms for muscovite, respectively. Calculated results are agreeable compared with experimental data.

Original languageEnglish
Pages (from-to)13-20
Number of pages8
JournalZairyo/Journal of the Society of Materials Science, Japan
Volume48
DOIs
Publication statusPublished - 1999
Externally publishedYes

Fingerprint

Minerals
Molecular dynamics
Quartz
muscovite
Rocks
minerals
rocks
molecular dynamics
Atoms
Computer simulation
quartz
atoms
simulation
Granite
granite
shearing
Shearing
Materials properties
modulus of elasticity
Elastic moduli

Keywords

  • (NPT)-and (NVT)-ensembles
  • 2-body interatomic potential
  • Elastic compliance
  • Elastic stiffness
  • Molecular dynamics

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Stress-Strain Response Of Rock-Forming Minerals By Molecular Dynamics Simulation. / Seo, Yong Seok; Ichikawa, Yasuaki; Kawamura, Katsuyuki.

In: Zairyo/Journal of the Society of Materials Science, Japan, Vol. 48, 1999, p. 13-20.

Research output: Contribution to journalArticle

@article{bb145f3b746a413085801037d6cec1cf,
title = "Stress-Strain Response Of Rock-Forming Minerals By Molecular Dynamics Simulation",
abstract = "We show a series of molecular dynamics (MD) simulation to determine material properties (i. e., the elastic moduli and the strength) of quartz, muscovite and albite under uniaxial compression and shearing. Note that these are major rock-forming minerals of granite, and are of anisotropic properties. Interatomic potentials are essentially important for the MD calculation, and we used a generalized potential function [1]. MD basic cells imposed are composed of 900 atoms for quartz, 936 atoms for albite and 1, 512 atoms for muscovite, respectively. Calculated results are agreeable compared with experimental data.",
keywords = "(NPT)-and (NVT)-ensembles, 2-body interatomic potential, Elastic compliance, Elastic stiffness, Molecular dynamics",
author = "Seo, {Yong Seok} and Yasuaki Ichikawa and Katsuyuki Kawamura",
year = "1999",
doi = "10.2472/jsms.48.3Appendix_13",
language = "English",
volume = "48",
pages = "13--20",
journal = "Zairyo/Journal of the Society of Materials Science, Japan",
issn = "0514-5163",
publisher = "Society of Materials Science Japan",

}

TY - JOUR

T1 - Stress-Strain Response Of Rock-Forming Minerals By Molecular Dynamics Simulation

AU - Seo, Yong Seok

AU - Ichikawa, Yasuaki

AU - Kawamura, Katsuyuki

PY - 1999

Y1 - 1999

N2 - We show a series of molecular dynamics (MD) simulation to determine material properties (i. e., the elastic moduli and the strength) of quartz, muscovite and albite under uniaxial compression and shearing. Note that these are major rock-forming minerals of granite, and are of anisotropic properties. Interatomic potentials are essentially important for the MD calculation, and we used a generalized potential function [1]. MD basic cells imposed are composed of 900 atoms for quartz, 936 atoms for albite and 1, 512 atoms for muscovite, respectively. Calculated results are agreeable compared with experimental data.

AB - We show a series of molecular dynamics (MD) simulation to determine material properties (i. e., the elastic moduli and the strength) of quartz, muscovite and albite under uniaxial compression and shearing. Note that these are major rock-forming minerals of granite, and are of anisotropic properties. Interatomic potentials are essentially important for the MD calculation, and we used a generalized potential function [1]. MD basic cells imposed are composed of 900 atoms for quartz, 936 atoms for albite and 1, 512 atoms for muscovite, respectively. Calculated results are agreeable compared with experimental data.

KW - (NPT)-and (NVT)-ensembles

KW - 2-body interatomic potential

KW - Elastic compliance

KW - Elastic stiffness

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=84937838526&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84937838526&partnerID=8YFLogxK

U2 - 10.2472/jsms.48.3Appendix_13

DO - 10.2472/jsms.48.3Appendix_13

M3 - Article

AN - SCOPUS:84937838526

VL - 48

SP - 13

EP - 20

JO - Zairyo/Journal of the Society of Materials Science, Japan

JF - Zairyo/Journal of the Society of Materials Science, Japan

SN - 0514-5163

ER -