Phase transition and thermodynamics of thorium from first-principles calculations |
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| Authors: | Cui-E Hu Zhao-Yi Zeng Lin Zhang Xiang-Rong Chen Ling-Cang Cai |
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| Institution: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;3. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China;1. Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martín, Buenos Aires, Argentina;2. Consejo Nacional de Investigaciones Científicas y Técnicas, (1025) Buenos Aires, Argentina;1. Samara National Research University, Samara, Russian Federation;2. Russian Academy of Sciences A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Moscow, Russian Federation;1. School of Science,Shenyang University of Technology, Shenyang 110870, China;2. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China;1. Faculty of Chemistry, Quy Nhon University, Quy Nhon, Viet Nam;2. Department of Chemistry, University of Leuven, B-3001 Leuven, Belgium |
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| Abstract: | We report on the first-principles study of the phase transition and thermodynamic properties of the thorium metal (Th) within the framework of quasiharmonic approximation. The structural properties of Th under pressure are well reproduced. It is found that the fcc–bct phase transition occurs at 70 GPa. Based on our calculated phonon dispersion curve that is in good agreement with experiment, the thermal equation of state and thermodynamic properties, such as thermal pressure, heat capacity and entropy are obtained. All the properties of Th under high pressure and high temperature are predicted successfully. |
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