Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
Based on the new ab initio molecular dynamics method by Kuhne et al. [Phys. Rev. Lett. 98, 066401 (2007)], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li1xAl alloys by performing simulations at different temperatures for an overall simulation time of about 1 ns. Th...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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The American Physical Society
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/28706 |
| _version_ | 1848752608456474624 |
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| author | Cucinotta, C. Miceli, G. Raiteri, Paolo Krack, M. Kuhne, T. Bernasconi, M. Parinello, M. |
| author_facet | Cucinotta, C. Miceli, G. Raiteri, Paolo Krack, M. Kuhne, T. Bernasconi, M. Parinello, M. |
| author_sort | Cucinotta, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Based on the new ab initio molecular dynamics method by Kuhne et al. [Phys. Rev. Lett. 98, 066401 (2007)], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li1xAl alloys by performing simulations at different temperatures for an overall simulation time of about 1 ns. The dynamical simulations revealed the microscopic path for the diffusion of Li vacancies. The calculated activation energy (0.11 eV) and the prefactor (D0=6:9 x 10-4 cm2/s) for Li diffusivity via a vacancy-mediated mechanism are in good agreement with experimental NMR data. The calculation of the formation energies of different defects-Li and Al Frenkel pair and Li antisites- revealed that only Li vacancies and LiAl antisites are present in the stability range of the Zintl phase -0.1 <x<0.2. |
| first_indexed | 2025-11-14T08:11:20Z |
| format | Journal Article |
| id | curtin-20.500.11937-28706 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:11:20Z |
| publishDate | 2009 |
| publisher | The American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-287062017-09-13T15:56:36Z Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study Cucinotta, C. Miceli, G. Raiteri, Paolo Krack, M. Kuhne, T. Bernasconi, M. Parinello, M. Based on the new ab initio molecular dynamics method by Kuhne et al. [Phys. Rev. Lett. 98, 066401 (2007)], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li1xAl alloys by performing simulations at different temperatures for an overall simulation time of about 1 ns. The dynamical simulations revealed the microscopic path for the diffusion of Li vacancies. The calculated activation energy (0.11 eV) and the prefactor (D0=6:9 x 10-4 cm2/s) for Li diffusivity via a vacancy-mediated mechanism are in good agreement with experimental NMR data. The calculation of the formation energies of different defects-Li and Al Frenkel pair and Li antisites- revealed that only Li vacancies and LiAl antisites are present in the stability range of the Zintl phase -0.1 <x<0.2. 2009 Journal Article http://hdl.handle.net/20.500.11937/28706 10.1103/PhysRevLett.103.125901 The American Physical Society fulltext |
| spellingShingle | Cucinotta, C. Miceli, G. Raiteri, Paolo Krack, M. Kuhne, T. Bernasconi, M. Parinello, M. Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title_full | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title_fullStr | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title_full_unstemmed | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title_short | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study |
| title_sort | superionic conduction in substoichiometric lial alloy: an ab initio study |
| url | http://hdl.handle.net/20.500.11937/28706 |