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 language | English |
|---|---|
| Pages (from-to) | 13-20 |
| Number of pages | 8 |
| Journal | Zairyo/Journal of the Society of Materials Science, Japan |
| Volume | 48 |
| DOIs | |
| Publication status | Published - 1999 |
| Externally published | Yes |
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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 journal › Article
}
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 -