Based on the new ab initio molecular dynamics method by Kühne et al. [Phys. Rev. Lett. 98, 066401 (2007)], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li1+xAl 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=6.9×10-4 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<0.2
Cucinotta, C., Miceli, G., Raiteri, P., Krack, M., Kuehne, T., Bernasconi, M., et al. (2009). Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study. PHYSICAL REVIEW LETTERS, 103(12) [10.1103/PhysRevLett.103.125901].
Citazione: | Cucinotta, C., Miceli, G., Raiteri, P., Krack, M., Kuehne, T., Bernasconi, M., et al. (2009). Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study. PHYSICAL REVIEW LETTERS, 103(12) [10.1103/PhysRevLett.103.125901]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Presenza di un coautore afferente ad Istituzioni straniere: | Si | |
Titolo: | Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study | |
Autori: | Cucinotta, C; Miceli, G; Raiteri, P; Krack, M; Kuehne, T; Bernasconi, M; Parrinello, M | |
Autori: | ||
Data di pubblicazione: | 2009 | |
Lingua: | English | |
Rivista: | PHYSICAL REVIEW LETTERS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.103.125901 | |
Appare nelle tipologie: | 01 - Articolo su rivista |