First-principles study of the high-temperature phase of Li2NH
On the basis of ab initio molecular dynamics simulations, we propose that the Fm3̄m symmetry of the high-temperature (above 356 K) phase of Li 2NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacancies. Still, most of the NH groups point tetr...
Hlavní autoři: | Miceli, G, Ceriotti, M, Angioletti-Uberti, S, Bernasconi, M, Parrinello, M |
---|---|
Médium: | Journal article |
Jazyk: | English |
Vydáno: |
2011
|
Podobné jednotky
-
Static disorder and structural correlations in the low temperature phase
of lithium imide
Autor: Miceli, G, a další
Vydáno: (2010) -
Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from
first principles
Autor: Ceriotti, M, a další
Vydáno: (2008) -
Solid-liquid interface free energy through metadynamics simulations
Autor: Angioletti-Uberti, S, a další
Vydáno: (2009) -
First-principles calculations into LiAl(NH2)4 and its derivative hydrides for potential sodium storage
Autor: Yingying Ren, a další
Vydáno: (2020-12-01) -
Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
Autor: Ceriotti, M, a další
Vydáno: (2009)