Theoretical Investigations on the Structure, Elastic and Thermal Conductivities of Li2MO3 (M = Sn, Zr and Ti) Ceramics

ABSTRACT: The structural, mechanical, and thermal properties of Li2MO3 (M = Sn, Zr, and Ti) ceramics are explored by using first-principles calculations. The elastic constants have been obtained to understand the mechanical behavior of these compounds. Based on these elastic constants, the values of elastic modulus, Possion’s ratio, B/G, hardness, sound velocity, and Debye temperature for Li2MO3 were calculated. The anisotropy in elastic modulus was also assessed by a universal index Au. The minimum thermal conductivity of Li2MO3 was evaluated by using three different models. The results can provide valuable references for further development and applications of Li2MO3 ceramics.