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(VR)","award":["2021A1515110587"],"award-info":[{"award-number":["2021A1515110587"]}]},{"name":"Swedish Research Council (VR)","award":["WDZC202101"],"award-info":[{"award-number":["WDZC202101"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["12204482"],"award-info":[{"award-number":["12204482"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["12074381"],"award-info":[{"award-number":["12074381"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["12075266"],"award-info":[{"award-number":["12075266"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["22176181"],"award-info":[{"award-number":["22176181"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["TZ2016001"],"award-info":[{"award-number":["TZ2016001"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["2021A1515110587"],"award-info":[{"award-number":["2021A1515110587"]}]},{"name":"Supercomputer Centre of the China Spallation Neutron Source","award":["WDZC202101"],"award-info":[{"award-number":["WDZC202101"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>High-temperature body-centered cubic (BCC) \u03b3-U is effectively stablized by \u03b3-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on \u03b3-(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 \u03b3-(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 \u03b3-U, \u03b2-Zr, and \u03b3-(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 \u03b3-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 \u03b3-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that \u03b3-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.<\/jats:p>","DOI":"10.3390\/ma16072623","type":"journal-article","created":{"date-parts":[[2023,3,27]],"date-time":"2023-03-27T02:18:27Z","timestamp":1679883507000},"page":"2623","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["High-Temperature Mechanical and Dynamical Properties of \u03b3-(U,Zr) Alloys"],"prefix":"10.3390","volume":"16","author":[{"given":"Jiang-Jiang","family":"Ma","sequence":"first","affiliation":[{"name":"Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China"},{"name":"Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China"},{"name":"School of Physics and Information Engineering, Shanxi Normal University, Taiyuan 030031, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xue-Fen","family":"Han","sequence":"additional","affiliation":[{"name":"Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China"},{"name":"Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China"},{"name":"University of Chinese Academy of Sciences (UCAS), Beijing 100049, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiao-Xiao","family":"Cai","sequence":"additional","affiliation":[{"name":"Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China"},{"name":"Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruizhi","family":"Qiu","sequence":"additional","affiliation":[{"name":"Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olle","family":"Eriksson","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ping","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China"},{"name":"Institute of Applied Physics and Computational Mathematics, Beijing 100088, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4032-3344","authenticated-orcid":false,"given":"Bao-Tian","family":"Wang","sequence":"additional","affiliation":[{"name":"Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China"},{"name":"Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"154251","DOI":"10.1016\/j.jnucmat.2023.154251","article-title":"Irradiation Effects on Stability of \u03b4-UZr2 phase in U-50 wt% Zr Alloy","volume":"576","author":"Sen","year":"2023","journal-title":"J. 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