Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations |
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| Affiliation: | 1. Department of Mechanical Engineering, University of Saskatchewan, Canada;2. Department of Physics and Engineering Physics, University of Saskatchewan, Canada;3. Information and Communications Technology, Research Computing, University of Saskatchewan, Canada;1. Department of Electrical and Computer Engineering, Virginia Commonwealth University, Richmond, VA, United States;2. Department of Physics, Virginia Commonwealth University, Richmond, VA, United States;3. Research Centre for Natural Sciences, Institute for Technical Physics and Materials Science, Hungarian Academy of Sciences, Budapest, Hungary;4. Department of Physics, Arizona State University, Tempe, AZ, United States;1. Faculty of Science, Jiangsu University, Zhenjiang, Jiangsu, 212013, China;2. Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China;3. State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou, 510275, China;4. The Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau, China;1. State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yet-Sen University, Guangzhou 510275, China;2. Department of Physics, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong;1. Department of Electrical and Computer Engineering, Virginia Commonwealth University, Richmond, VA, United States;2. CREOL, The College of Optics and Photonics, University of Central Florida, Orlando, FL, United States;3. Department of Physics, Virginia Commonwealth University, Richmond, VA, United States;1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;1. Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon S7N 5A9 Saskatchewan, Canada;2. Department of Physics and Engineering Physics, College of Art and Science, University of Saskatchewan, 116 Science Place, Saskatoon S7N 5E2 Saskatchewan, Canada;3. Westinghouse Electric Sweden, SE-721 63 Västerås, Sweden |
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| Abstract: | The structural, mechanical, thermal and thermodynamic properties of Beryllium oxide (BeO) in the zinc blende (ZB) and wurtzite (WZ) form have been calculated using the density functional theory (DFT) in the general gradient approximation (GGA). The ground state structural and elastic properties of wurtzite BeO (w-BeO) is calculated using the new GGA ultrasoft pseudopotentials for solids (pbesol); the simulated results have shown excellent agreement with the experiments. The thermodynamic properties are studied using quasi-harmonic approximation (QHA), and the predicted properties agree well for the WZ phase for which the experimental data are available, while for ZB phase it remains to be validated with future experiments. Both Boltzmann transport equation (BTE) and Slack model were used to calculate the lattice thermal conductivity of wurtzite BeO (w-BeO). Furthermore, the thermal conductivity along the crystallographic ‘a’ and ‘c’ axis of wurtzite BeO is investigated using BTE. Our calculation of w-BeO agrees well with the available experimental measurements. Apart from these studies on w-BeO, we have also compared the mechanical, structural and phonon dispersions of z-BeO with previously reported theoretical studies. Additionally we report the volume thermal expansion and the heat capacity at constant pressure of z-BeO for the first time and the bulk thermal conductivity of zinc blende BeO (z-BeO) using BTE. |
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