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The structural, mechanical, and thermal properties of Li 2 MO 3  (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 Li 2 MO 3  were calculated. The anisotropy in elastic modulus was also assessed by a universal index  A u .  The minimum thermal conductivity of Li 2 MO 3  was evaluated by using three different models. The results can provide valuable references for further development and applications of Li 2 MO 3  ceramics.

Theoretical Investigations on the Structure, Elastic and Thermal Conductivities of Li 2 MO 3 (M = Sn, Zr and Ti) Ceramics