Sensitivity of the threshold displacement energy to temperature and time
The impact of temperature and time scale on the threshold displacement energy (Ed ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of Ed hav...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/14051 |
| _version_ | 1848748516579475456 |
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| author | Robinson, Marc Marks, Nigel Lumpkin, G. |
| author_facet | Robinson, Marc Marks, Nigel Lumpkin, G. |
| author_sort | Robinson, Marc |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The impact of temperature and time scale on the threshold displacement energy (Ed ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of Ed have been calculated at temperatures of 50, 300, 750, and 1200 K. In application to rutile TiO2, the thermal activation of Frenkel pairs at elevated temperatures is found to significantly reduce defect formation probability and cause an increase in the oxygen value of Ed . Relating the high-temperature, picosecond simulations to experimental measurement conditions, we find that thermally activated processes are responsible for discrepancies in values of Ed reported by various techniques. This work establishes that Ed is not an intrinsic material property but depends on the conditions in which it is measured and the context in which it is to be used. |
| first_indexed | 2025-11-14T07:06:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-14051 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:06:17Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-140512017-09-13T15:54:45Z Sensitivity of the threshold displacement energy to temperature and time Robinson, Marc Marks, Nigel Lumpkin, G. The impact of temperature and time scale on the threshold displacement energy (Ed ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of Ed have been calculated at temperatures of 50, 300, 750, and 1200 K. In application to rutile TiO2, the thermal activation of Frenkel pairs at elevated temperatures is found to significantly reduce defect formation probability and cause an increase in the oxygen value of Ed . Relating the high-temperature, picosecond simulations to experimental measurement conditions, we find that thermally activated processes are responsible for discrepancies in values of Ed reported by various techniques. This work establishes that Ed is not an intrinsic material property but depends on the conditions in which it is measured and the context in which it is to be used. 2012 Journal Article http://hdl.handle.net/20.500.11937/14051 10.1103/PhysRevB.86.134105 American Physical Society restricted |
| spellingShingle | Robinson, Marc Marks, Nigel Lumpkin, G. Sensitivity of the threshold displacement energy to temperature and time |
| title | Sensitivity of the threshold displacement energy to temperature and time |
| title_full | Sensitivity of the threshold displacement energy to temperature and time |
| title_fullStr | Sensitivity of the threshold displacement energy to temperature and time |
| title_full_unstemmed | Sensitivity of the threshold displacement energy to temperature and time |
| title_short | Sensitivity of the threshold displacement energy to temperature and time |
| title_sort | sensitivity of the threshold displacement energy to temperature and time |
| url | http://hdl.handle.net/20.500.11937/14051 |