Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite
| dc.contributor.author | Donadio, D. | |
| dc.contributor.author | Martoňák, R. | |
| dc.contributor.author | Raiteri, Paolo | |
| dc.contributor.author | Parrinello, M. | |
| dc.date.accessioned | 2017-01-30T10:37:28Z | |
| dc.date.available | 2017-01-30T10:37:28Z | |
| dc.date.created | 2014-09-09T20:01:04Z | |
| dc.date.issued | 2008 | |
| dc.identifier.citation | Donadio, D. and Martonňák, R. and Raiteri, P. and Parrinello, M. 2008. Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite. Physical Review Letters. 100: pp. 165502-1-165502-4. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/4233 | |
| dc.identifier.doi | 10.1103/PhysRevLett.100.165502 | |
| dc.description.abstract |
The role of temperature and anisotropy of the applied load in the pressure–induced transformations of α -cristobalite is investigated by means of first principles molecular dynamics combined with the metadynamics algorithm for the study of solid-solid phase transitions. We reproduce the transition to α-PbO2 as found in experiments and we observe that the transition paths are qualitatively different and yield different products when a nonhydrostatic load is applied, giving rise to a new class of metastable structures with mixed tetrahedral and octahedral coordination. | |
| dc.publisher | The American Physical Society | |
| dc.title | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite | |
| dc.type | Journal Article | |
| dcterms.source.volume | 100 | |
| dcterms.source.startPage | 165502 | |
| dcterms.source.endPage | 1 | |
| dcterms.source.issn | 00319007 | |
| dcterms.source.title | Physical Review Letters | |
| curtin.note |
Copyright © 2008 American Physical Society | |
| curtin.accessStatus | Open access |