InBO3 and ScBO3 at high pressures: An ab initio study of elastic and thermodynamic properties |
| |
| Institution: | 1. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València, Spain;2. Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València, Spain;3. CINVESTAV-Departamento de Nanociencia y Nanotecnología, Unidad Queretaro, 76230 Queretaro, Mexico;4. Proyecto Curricular Licenciatura en Física, Universidad Distrital “Fco. Jose de Caldas”, Bogotá, Colombia;5. Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain;6. Departamento de Física, Instituto Univ. de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, 38205 La Laguna, Tenerife, Spain;1. Department of Physics, University of the Free State, Bloemfontein, ZA 9300, South Africa;2. Department of Physics, University of Khartoum, Khartoum, Sudan;3. Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden;1. School of Energy Research, Xiamen University, Xiamen 361005, China;2. School of Physics and Mechanical & Electrical Engineering, Xiamen University, Xiamen 361005, China |
| |
| Abstract: | We have theoretically investigated the elastic properties of calcite-type orthoborates ABO3 (A=Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we have obtained the elastic moduli (B, G and E), Poisson's ratio (ν), B/G ratio, universal elastic anisotropy index (AU), Vickers hardness, and sound wave velocities for both orthoborates. Our simulations show that both borates are more resistive to volume compression than to shear deformation (B>G). Both compounds are ductile and become more ductile, with an increasing elastic anisotropy, as pressure increases. We have also calculated some thermodynamic properties, like Debye temperature and minimum thermal conductivity. Finally, we have evaluated the theoretical mechanical stability of both borates at high hydrostatic pressures. It has been found that the calcite-type structure of InBO3 and ScBO3 becomes mechanically unstable at pressures beyond 56.2 and 57.7 GPa, respectively. |
| |
| Keywords: | Oxides Semiconductors High pressure Mechanical properties |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
