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 | Journal of the Ceramic Society of Japan |
| Volume | 104 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 1996 |
Keywords
- Molecular dynamics simulations
- Structural transformation
- α-quartz-type GeO
ASJC Scopus subject areas
- Ceramics and Composites
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry
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Kim, D. W., Kawamura, K., Enomoto, N., & Nakagawa, Z. E. (1996). Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation. Journal of the Ceramic Society of Japan, 104(12), 1097-1099. https://doi.org/10.2109/jcersj.104.1097