INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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Research Progress of Equation of State for Uranium and Uranium Dioxide |
JIAN Dan1,2, ZHU Xiegang1, LIU Yu2, SONG Haifeng2,3, LAI Xinchun1
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1 Institute of Materials, China Academy of Engineering Physics, Mianyang 621908, China 2 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100094, China 3 CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China |
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Abstract Uranium and uranium dioxide are important materials in nuclear science and nuclear engineering, and there has been no lack of research on their equations of state for a long time. The environment for their production, storage, and use is complex, covering extreme conditions such as wide temperature, wide pressure, strong radiation, surface radiation, and helium bubble evolution. It is necessary to experimentally and theoretically obtain the physical properties of materials at different temperatures and pressures, such as crystal structure, phase transition behavior, compression properties, elastic properties and transport properties. In addition, they are all strongly correlated electronic systems with rich phase diagrams and peculiar physical properties. Therefore, experimentally and theoretically studying their physical properties, such as equations of state, is extremely challenging and has always been a hot issue in frontier research. Over the past decades, various experimental methods have been used to measure the physical properties of uranium and uranium dioxide; however, due to the special properties of uranium and its compounds, there is a certain degree of difficulty in their experimental measurement. On the other hand, since the 1990s, with the development of first-principles methods, the calculation of the physical properties of uranium and ura-nium dioxide using the density functional theory (DFT) method has also emerged, which can be a useful addition to experimental data. With the development of computing power and calculation methods, correction methods based on the DFT method have been proposed, and the description of the uranium and uranium dioxide equations of state has become more accurate. Among them, the dynamical mean-field theory (DMFT), the mean-field potential (MFP) and other algorithms are worthy of our further attention. This article summarizes the research progress of experimental and theoretical equations of state of metallic uranium and uranium dioxide since the last century, summarizes the properties of crystal structure and phase transition behavior, quasi-static and impact adiabatic compression curve, elastic and transport properties of experimental measurement and theoretical calculation, respectively, and additionally discusses the uranium dioxide crystal defect behavior. At the same time, we use first-principles methods to make a brief calculation of the equations of state of uranium and uranium dioxide, verify the results in the existing public literature, and help subsequent related research.
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Published: 19 January 2021
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Fund:This work was financially supported by the Science Challenge Project (TZZT2019-D1, TZ2016004), and Foundation of SPC-Lab (WDZC201901). |
About author:: Dan Jian received his B.S. degree in material chemistry from University of Science and Technology of China in 2017. He is currently pursuing his M.S. at the Institute of Material, China Academy of Engineering Physics under the supervision of associate professor Xiegang Zhu and professor Haifeng Song. His research has focused on first principles calculation of f-electron materials. Xiegang Zhu received his B.E. degree in physics from Tsinghua University in 2006 and received his Ph.D. degree in physics from Tsinghua University in 2014. He is currently an associate professor in Institute of Materials, China Academy of Engineering Physics. His research interests include topological insulators, f-electron metals, heavy fermion systems, and their MBE growth and electronic structure characterization. Yu Liu received his B.E. degree from Wuhan University in 2007 and received his Ph.D. degree in condensed matter physics from Tsinghua University in 2013. He is currently an associate professor in Institute of Applied Physics and Computational Mathematics. His research interests include theoretical calculations and numerical simulations of equilibrium and dynamic physical properties of strongly correlated materials. |
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