Insights on Elastic Anisotropy and Thermal Properties of Mg–Ti–O Compounds from First‐Principles Calculations

Abstract

First‐principles calculations are employed to explore the elastic anisotropy and thermal properties of Mg–Ti–O compounds (MgTiO3, MgTi2O5, and Mg2TiO4). The structure parameters used in this work are in good agreement with other theoretical and experimental results. The mechanical stability and ductile nature are demonstrated. The elastic anisotropy is characterized by different anisotropy indexes, three‐dimensional (3D) surface constructions, and two‐dimensional (2D) projections of Young's modulus. Besides, the sound velocities, Debye temperature, and minimum thermal conductivity are also investigated from the elastic modulus. The obtained results can provide references for future experimental investigations and engineering applications of these Mg–Ti–O compounds.