Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite
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 t...
| Main Authors: | , , , |
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| Format: | Journal Article |
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The American Physical Society
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/4233 |
| _version_ | 1848744457954918400 |
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| author | Donadio, D. Martoňák, R. Raiteri, Paolo Parrinello, M. |
| author_facet | Donadio, D. Martoňák, R. Raiteri, Paolo Parrinello, M. |
| author_sort | Donadio, D. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:01:47Z |
| format | Journal Article |
| id | curtin-20.500.11937-4233 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:01:47Z |
| publishDate | 2008 |
| publisher | The American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-42332017-09-13T14:47:34Z Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite Donadio, D. Martoňák, R. Raiteri, Paolo Parrinello, M. 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. 2008 Journal Article http://hdl.handle.net/20.500.11937/4233 10.1103/PhysRevLett.100.165502 The American Physical Society fulltext |
| spellingShingle | Donadio, D. Martoňák, R. Raiteri, Paolo Parrinello, M. Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title_full | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title_fullStr | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title_full_unstemmed | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title_short | Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite |
| title_sort | influence of temperature and anisotropic pressure on the phase transitions in α-cristobalite |
| url | http://hdl.handle.net/20.500.11937/4233 |