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 language | English |
|---|---|
| Pages (from-to) | 1097-1099 |
| Number of pages | 3 |
| Journal | Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan |
| Volume | 104 |
| Issue number | 12 |
| Publication status | Published - 1996 |
| Externally published | Yes |
Fingerprint
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 journal › Article
}
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 -