Pressure-dependent structure,mechanical and thermodynamic properties of tetragonal AsTiZr arsenide: A density functional theory study |
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| Authors: | Haizhou Wang Yongzhong Zhan Mingjun Pang |
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| Institution: | 1. Key Laboratory of Coal Gasification and Energy Chemical Engineering of Ministry of Education, East China University of Science and Technology, Shanghai 200237, China;2. Shanghai Engineering Research Center of Coal Gasification, East China University of Science and Technology, Shanghai 200237, China;1. INFM and Dipartimento di Chimica e Chimica Industriale, Universita‘ di Genova, Via Dodecaneso 31, 16146 Genova, Italy;2. Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, ON, Canada L8S 4M1;3. Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992, Russia;5. Université Grenoble Alpes, Inst NEEL, BP166, F-38042 Grenoble, France;6. CNRS, Institut NEEL, 25 rue des martyrs, F-38042 Grenoble, France;1. College of Chemistry, Key Laboratory of Advanced Energy Material Chemistry (Ministry of Education) and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China;2. Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;3. Institute of Applied and Physical Chemistry, University of Bremen, Bremen 28359, Germany;4. Department of Physics, South University of Science and Technology of China, Shenzhen 518055, China;1. Department of Physics, Don State Technical University, Gagarin Sq. 1, 344010 Rostov-on-Don, Russian Federation;2. Physico-Mechanical Institute, National Academy of Sciences of Ukraine, 5 Naukova Street, UA-79601 Lviv, Ukraine;3. Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv, Ukraine |
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| Abstract: | Recent discoveries of the novel properties of arsenides prompt us to theoretically predict the tetragonal AsTiZr ternary compound under pressure, in order to exploit new functional materials. The structure, elastic and thermodynamic properties of AsTiZr have been investigated under various pressures, based on density functional theory (DFT). For the sake of consistency, the approach of the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) was used. The calculated structural data at zero pressure are in good agreement with previous report. The dependence of relative changes of lattice parameters (a0 and c0) and volume V0, elastic constants, bulk, shear and Young's modulus, and Debye temperature on pressure has been investigated. The thermodynamic properties like heat capacity C, enthalpy E, free energy F and entropy S with pressure are successfully obtained and discussed. |
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