First-principles calculations of mechanical and thermodynamic properties of YAlO3 |
| |
| Authors: | Zuocai Huang Jing Feng Wei Pan |
| |
| Affiliation: | 1. State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;2. Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and Key Lab of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China;1. Institute of Physics, Kazimierz Wielki University in Bydgoszcz, 2 Powstańców Wielkopolskich str., 85090 Bydgoszcz, Poland;2. Electronics Department, Ivan Franko National University of Lviv, 50 Dragomanov str., 79017 Lviv, Ukraine;3. European Synchrotron Radiation Facility (ESRF), 71 Avenue des Martyrs, 38000 Grenoble, France;4. Institute Lumière Matière, Université Claude Bernard Lyon 1-CNRS, UMR 5306, Université de Lyon, F-69622 Villeurbanne Cedex, France;5. Institute for Single Crystals, NAS of Ukraine, 60 Lenin av., 61178 Kharkiv, Ukraine;6. Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland;7. Lviv Polytechnic National University, 79646 Lviv, Ukraine;1. Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, Warsaw 02-668, Poland;2. Lviv Polytechnic National University, 12 Bandera, Lviv 79646, Ukraine;3. Institute of Electronic Materials Technology, 133 Wólczyńska Str., Warsaw 01-919, Poland;4. Institute of Physics, University of Bydgoszcz, Weyssenhoffa 11, Bydgoszcz 85-072, Poland;1. School of Physics Science and Engineering, Institute for Advanced Study, Tongji University, Shanghai, 200092, China;2. School of Materials Science and Engineering, Tongji University, Shanghai, 200092, China;3. Jiangsu Key Laboratory of Advanced Laser Materials and Devices, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China;4. Jiangsu Collaborative Innovation Center of Advanced Laser Technology and Emerging Industry, Jiangsu Normal University, Xuzhou, 221116, China;5. State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China;1. School of Material Science and Engineering, Harbin Institute of Technology, 150080 Harbin, China;2. National Key lab for Precision Heat Processing of Metal Harbin Institute of Technology, 150001 Harbin, China;3. Center for Composite Materials and Structures, Science and Technology on Advanced Composites in Special Environments Laboratory, Harbin Institute of Technology, 150080 Harbin, China |
| |
| Abstract: | First-principles calculations are performed to investigate the crystal structure, electronic properties, the elastic properties, hardness and thermodynamic properties of YAlO3. The calculated ground-state quantities such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existing experimental data. The elastic constants Cij, the aggregate elastic moduli (B, G, E), the Poisson’s ratio, and the elastic anisotropy have been investigated. YAlO3 exhibits a slight elastic anisotropy according to the universal elastic anisotropy index AU = 0.24. The estimated hardness for YAlO3 is consistent with the experimental value, and Al–O bond in AlO6 octahedra plays an important role in the high hardness. The Y–O bonds in YO12 polyhedra exhibit different characteristic. Using the quasi-harmonic Debye model considering the phonon effects, the temperature and pressure dependencies of bulk modulus, heat capacity and thermal expansion coefficient are investigated systematically in the ranges of 0–20 GPa and 0–1300 K. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
