High-pressure behaviour of GeO2: a simulation study.
In this work we study the high-pressure behaviour of liquid and glassy GeO(2) by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimenta...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2010
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| _version_ | 1826262321887969280 |
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| author | Marrocchelli, D Salanne, M Madden, P |
| author_facet | Marrocchelli, D Salanne, M Madden, P |
| author_sort | Marrocchelli, D |
| collection | OXFORD |
| description | In this work we study the high-pressure behaviour of liquid and glassy GeO(2) by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimental structural data very well. The character of the pressure-induced structural transition in the glassy system has been a matter of controversy. We show that our simulations and the experimental data are consistent with a smooth transition from a tetrahedral to an octahedral network with a significant number of pentacoordinated germanium ions appearing over an extended pressure range. Finally, the study of high-pressure, liquid germania confirms that this material presents an anomalous behaviour of the diffusivity as observed in analogous systems such as silica and water. The importance of pentacoordinated germanium ions for such behaviour is stressed. |
| first_indexed | 2024-03-06T19:34:35Z |
| format | Journal article |
| id | oxford-uuid:1e9aee2c-737d-45b4-b5db-fa64610693de |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:34:35Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:1e9aee2c-737d-45b4-b5db-fa64610693de2022-03-26T11:17:18ZHigh-pressure behaviour of GeO2: a simulation study.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:1e9aee2c-737d-45b4-b5db-fa64610693deEnglishSymplectic Elements at Oxford2010Marrocchelli, DSalanne, MMadden, PIn this work we study the high-pressure behaviour of liquid and glassy GeO(2) by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimental structural data very well. The character of the pressure-induced structural transition in the glassy system has been a matter of controversy. We show that our simulations and the experimental data are consistent with a smooth transition from a tetrahedral to an octahedral network with a significant number of pentacoordinated germanium ions appearing over an extended pressure range. Finally, the study of high-pressure, liquid germania confirms that this material presents an anomalous behaviour of the diffusivity as observed in analogous systems such as silica and water. The importance of pentacoordinated germanium ions for such behaviour is stressed. |
| spellingShingle | Marrocchelli, D Salanne, M Madden, P High-pressure behaviour of GeO2: a simulation study. |
| title | High-pressure behaviour of GeO2: a simulation study. |
| title_full | High-pressure behaviour of GeO2: a simulation study. |
| title_fullStr | High-pressure behaviour of GeO2: a simulation study. |
| title_full_unstemmed | High-pressure behaviour of GeO2: a simulation study. |
| title_short | High-pressure behaviour of GeO2: a simulation study. |
| title_sort | high pressure behaviour of geo2 a simulation study |
| work_keys_str_mv | AT marrocchellid highpressurebehaviourofgeo2asimulationstudy AT salannem highpressurebehaviourofgeo2asimulationstudy AT maddenp highpressurebehaviourofgeo2asimulationstudy |