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

Author:

Ma Jian-Li1ORCID,Zhang Yu1,Fan Zhi-Gang1,Wei Qun2,Zhou Jian-Ping3

Affiliation:

1. School of Mechanics and Optoelectronic Physics Anhui University of Science and Technology Huainan 232001 P. R. China

2. School of Physics Xidian University Xi'an 710071 P. R. China

3. School of Physics and Information Technology Shaanxi Normal University Xi'an 710062 P. R. China

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.

Publisher

Wiley

Subject

Condensed Matter Physics,Electronic, Optical and Magnetic Materials

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