Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge
A novel, non-radiative mechanism is reported by which Frenkel pairs of vacancies and interstitials are generated in molar concentrations far above thermal equilibrium. This mechanism is demonstrated in molecular dynamics (MD) simulations of an aluminum single crystal with a free surface. They sugges...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2018-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/aadd5a |
| _version_ | 1797750607022391296 |
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| author | M Jongmanns R Raj D E Wolf |
| author_facet | M Jongmanns R Raj D E Wolf |
| author_sort | M Jongmanns |
| collection | DOAJ |
| description | A novel, non-radiative mechanism is reported by which Frenkel pairs of vacancies and interstitials are generated in molar concentrations far above thermal equilibrium. This mechanism is demonstrated in molecular dynamics (MD) simulations of an aluminum single crystal with a free surface. They suggest that three conditions must be fulfilled: (i) lattice vibrations near the Brillouin zone edge are being excited, (ii) these vibrations proliferate at a sufficiently high rate, and (iii) the sample temperature is above the Debye temperature (but significantly below the melting point). The simulations employed an EAM potential for Al. We attempt to draw a confluence between our MD simulations and recent experiments on flash sintering of aluminum. The simulation results are also consistent with flash experiments on polycrystals and single crystals of zirconium and titanium oxides where the Debye temperature was discovered to be the lower limit for the onset of the flash. |
| first_indexed | 2024-03-12T16:35:17Z |
| format | Article |
| id | doaj.art-338f0bc7490945549c6649ee51123963 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:35:17Z |
| publishDate | 2018-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-338f0bc7490945549c6649ee511239632023-08-08T14:54:19ZengIOP PublishingNew Journal of Physics1367-26302018-01-0120909301310.1088/1367-2630/aadd5aGeneration of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edgeM Jongmanns0R Raj1D E Wolf2Department of Physics and CENIDE, Universität Duisburg-Essen , D-47057 Duisburg, Germany; Materials Science and Engineering Program, University of Colorado Boulder , Boulder, CO, United States of AmericaMaterials Science and Engineering Program, University of Colorado Boulder , Boulder, CO, United States of AmericaDepartment of Physics and CENIDE, Universität Duisburg-Essen , D-47057 Duisburg, GermanyA novel, non-radiative mechanism is reported by which Frenkel pairs of vacancies and interstitials are generated in molar concentrations far above thermal equilibrium. This mechanism is demonstrated in molecular dynamics (MD) simulations of an aluminum single crystal with a free surface. They suggest that three conditions must be fulfilled: (i) lattice vibrations near the Brillouin zone edge are being excited, (ii) these vibrations proliferate at a sufficiently high rate, and (iii) the sample temperature is above the Debye temperature (but significantly below the melting point). The simulations employed an EAM potential for Al. We attempt to draw a confluence between our MD simulations and recent experiments on flash sintering of aluminum. The simulation results are also consistent with flash experiments on polycrystals and single crystals of zirconium and titanium oxides where the Debye temperature was discovered to be the lower limit for the onset of the flash.https://doi.org/10.1088/1367-2630/aadd5adefect generationFrenkel defectsphononsmolecular dynamicsflash sintering |
| spellingShingle | M Jongmanns R Raj D E Wolf Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge New Journal of Physics defect generation Frenkel defects phonons molecular dynamics flash sintering |
| title | Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge |
| title_full | Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge |
| title_fullStr | Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge |
| title_full_unstemmed | Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge |
| title_short | Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge |
| title_sort | generation of frenkel defects above the debye temperature by proliferation of phonons near the brillouin zone edge |
| topic | defect generation Frenkel defects phonons molecular dynamics flash sintering |
| url | https://doi.org/10.1088/1367-2630/aadd5a |
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