首页|Temperature-driven stabilization of fcc-ThH2 from first-principles theory coupled with lattice dynamics
Temperature-driven stabilization of fcc-ThH2 from first-principles theory coupled with lattice dynamics
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NSTL
Elsevier
In this paper， using volume-conserving tetragonal Bain distortion， we have calculated the total energy of ThH2 as a function of c/a and have shown that its face-centered cubic (fcc) structure should be energetically unstable at zero temperature。 In order to find satisfactory explanation for existence of the fcc arrangement in reality， phonon spectrum at finite temperature has been explored by the self-consistent ab initio lattice dynamics method in combination with the force calculation from the first-principles theory。 Our phonon spectrum results clearly show that the temperature-induced anharmonic effects can drive the fcc ThH2 dynamically stable。 (C) 2014 Elsevier B。V。 All rights reserved。
First-principles calculationPhonon dispersion
Wang, Bao-Tian、Liu, Jun-Bing、Liang, Jiu-Qing
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Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Peoples R China
NSTL
Elsevier
