High-Temperature Mechanical and Dynamical Properties of γ -(U,Zr) Alloys
High-temperature body-centered cubic (BCC) γ-U is effectively stablized by γ-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on γ-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mech...
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Published in | Materials Vol. 16; no. 7; p. 2623 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
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26.03.2023
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Abstract | High-temperature body-centered cubic (BCC) γ-U is effectively stablized by γ-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on γ-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of γ-(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that γ-U, β-Zr, and γ-(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on γ-U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in γ-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that γ-U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. |
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AbstractList | High-temperature body-centered cubic (BCC) γ-U is effectively stablized by γ-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on γ-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of γ-(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that γ-U, β-Zr, and γ-(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on γ-U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in γ-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that γ-U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. High-temperature body-centered cubic (BCC) gamma-U is effectively stablized by gamma-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on gamma-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of gamma-(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that gamma-U, beta-Zr, and gamma-(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on ?-U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in gamma-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that gamma-U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. High-temperature body-centered cubic (BCC) γ -U is effectively stablized by γ -(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on γ -(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of γ -(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that γ -U, β -Zr, and γ -(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on γ -U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in γ -(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that γ -U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. |
Author | Han, Xue-Fen Eriksson, Olle Wang, Bao-Tian Cai, Xiao-Xiao Qiu, Ruizhi Ma, Jiang-Jiang Zhang, Ping |
AuthorAffiliation | 5 Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, China 6 Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden 4 University of Chinese Academy of Sciences (UCAS), Beijing 100049, China 8 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China 2 Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China 3 School of Physics and Information Engineering, Shanxi Normal University, Taiyuan 030031, China 1 Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China 7 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China |
AuthorAffiliation_xml | – name: 6 Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden – name: 7 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China – name: 1 Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China – name: 2 Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China – name: 8 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China – name: 5 Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, China – name: 4 University of Chinese Academy of Sciences (UCAS), Beijing 100049, China – name: 3 School of Physics and Information Engineering, Shanxi Normal University, Taiyuan 030031, China |
Author_xml | – sequence: 1 givenname: Jiang-Jiang surname: Ma fullname: Ma, Jiang-Jiang organization: School of Physics and Information Engineering, Shanxi Normal University, Taiyuan 030031, China – sequence: 2 givenname: Xue-Fen surname: Han fullname: Han, Xue-Fen organization: University of Chinese Academy of Sciences (UCAS), Beijing 100049, China – sequence: 3 givenname: Xiao-Xiao surname: Cai fullname: Cai, Xiao-Xiao organization: Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China – sequence: 4 givenname: Ruizhi surname: Qiu fullname: Qiu, Ruizhi organization: Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, China – sequence: 5 givenname: Olle surname: Eriksson fullname: Eriksson, Olle organization: Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden – sequence: 6 givenname: Ping surname: Zhang fullname: Zhang, Ping organization: Institute of Applied Physics and Computational Mathematics, Beijing 100088, China – sequence: 7 givenname: Bao-Tian orcidid: 0000-0002-4032-3344 surname: Wang fullname: Wang, Bao-Tian organization: Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China |
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CitedBy_id | crossref_primary_10_3390_ma16237484 crossref_primary_10_1016_j_vacuum_2023_112417 |
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Snippet | High-temperature body-centered cubic (BCC) γ-U is effectively stablized by γ-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However,... High-temperature body-centered cubic (BCC) γ -U is effectively stablized by γ -(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However,... High-temperature body-centered cubic (BCC) gamma-U is effectively stablized by gamma-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel.... High-temperature body-centered cubic (BCC) γ -U is effectively stablized by γ -(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However,... |
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SubjectTerms | Alloying Alloys Atoms & subatomic particles Crystal structure Debye temperature Diamond pyramid hardness dynamical structural factor Elastic properties gamma-(U Heat conductivity Heat resistant alloys High temperature Lattice parameters Mechanical properties Melting points Modulus of elasticity Molecular dynamics Nuclear fuels Nuclear reactors Phase diagrams Phase transitions Physical properties Room temperature Simulation Structure factor Symmetry Temperature thermodynamic stability Uranium base alloys Zirconium Zr γ-(U,Zr) |
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Title | High-Temperature Mechanical and Dynamical Properties of γ -(U,Zr) Alloys |
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