Lattice dynamics of lithium oxide

Pramana

S L Chaplot¹  N Choudhury¹  Prabhatasree Goel1¹ 

[1] Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085, India$$

关键词: Lattice dynamics;    phonons;    thermodynamic properties.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

Li2O finds several important technological applications, as it is used in solid-state batteries, can be used as a blanket breeding material in nuclear fusion reactors, etc. Li2O exhibits a fast ion phase, characterized by a thermally induced dynamic disorder in the anionic sub-lattice of Li+, at elevated temperatures around 1200 K. We have carried out lattice-dynamical calculations of Li2O using a shell model in the quasi-harmonic approximation. The calculated phonon frequencies are in excellent agreement with the reported inelastic neutron scattering data. Thermal expansion, specific heat, elastic constants and equation of state have also been calculated which are in good agreement with the available experimental data.

【 授权许可】

Unknown