Molecular Dynamics Simulations of Dislocations in TlBr Crystals under an Electrical Field
| Autor: | X. W. Zhou, Pin Yang, F. P. Doty, M. E. Foster |
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| Rok vydání: | 2016 |
| Předmět: |
Work (thermodynamics)
Materials science Thallium halides Field (physics) Condensed matter physics 010308 nuclear & particles physics Orders of magnitude (temperature) Mechanical Engineering Nanotechnology Condensed Matter Physics 01 natural sciences Crystallographic defect chemistry.chemical_compound Molecular dynamics chemistry Mechanics of Materials Electric field Vacancy defect 0103 physical sciences General Materials Science 010306 general physics |
| Zdroj: | MRS Advances. 1:2459-2464 |
| ISSN: | 2059-8521 |
| Popis: | TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. This discovery can lead to new understanding of TlBr aging mechanisms under external fields. |
| Databáze: | OpenAIRE |
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