Please wait a minute...
Chin. Phys. B, 2021, Vol. 30(12): 126105    DOI: 10.1088/1674-1056/ac0bac

Ab initio study of dynamical properties of U-Nb alloy melt

Yong-Peng Shi(时永鹏)1,2, Ming-Feng Liu(刘鸣凤)1,2, Yun Chen(陈云)1, Wen-Lin Mo(莫文林)3, Dian-Zhong Li(李殿中)1, Tao Fa(法涛)3, Bin Bai(白彬)3, Xiao-Lin Wang(汪小琳)3, and Xing-Qiu Chen(陈星秋)1,†
1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China;
3 Institute of Materials, China Academy of Engineering Physics, Jiangyou 621907, China
Abstract  The U-Nb alloy, as a kind of nuclear material with good corrosion resistance and mechanical properties, plays an important role in the nuclear industry. However, the experimental measurements and theoretical calculations of many parameters which are essential in describing the dynamical properties of this alloy melt, including density, diffusivity, and viscosity, have not been carried out yet. The lack of data on the dynamical properties of nuclear materials seriously hinders the high-performance nuclear materials from being developed and applied. In this work, the dynamical properties of the U-Nb alloy melt are systematically studied by means of ab initio molecular dynamics simulations and their corresponding mathematical models are established, thereby being able to rapidly calculate the densities, diffusion coefficients, viscosities, and their activation energies in the whole U-Nb liquid region. This work provides a new idea for investigating the dynamical properties of binary alloy melts, thereby promoting the development of melt research.
Keywords:  U-Nb alloy melt      dynamical properties      ab initio study  
Received:  13 January 2021      Revised:  13 May 2021      Accepted manuscript online:  16 June 2021
PACS:  61.20.Qg (Structure of associated liquids: electrolytes, molten salts, etc.)  
  61.25.-f (Studies of specific liquid structures)  
  61.25.Mv (Liquid metals and alloys)  
Fund: Project supported by the Science Challenging Project, China (Grant No. TZ2016004) and the National Natural Science Foundation of China (Grant No. 51701193).
Corresponding Authors:  Xing-Qiu Chen     E-mail:

Cite this article: 

Yong-Peng Shi(时永鹏), Ming-Feng Liu(刘鸣凤), Yun Chen(陈云), Wen-Lin Mo(莫文林), Dian-Zhong Li(李殿中), Tao Fa(法涛), Bin Bai(白彬), Xiao-Lin Wang(汪小琳), and Xing-Qiu Chen(陈星秋) Ab initio study of dynamical properties of U-Nb alloy melt 2021 Chin. Phys. B 30 126105

[1] Takamichi I I D A and Roderick I L G 1993 The physical properties of liquid metals (Oxford:Clarendon Press)
[2] Zhang B, Griesche A and Meyer A 2010 Phys. Rev. Lett. 104 035902
[3] Santodonato L J, Zhang Y, Feygenson M, Parish C M, Gao M C, Weber R J K, Neuefeind J C, Tang Z and Liaw P K 2015 Nat. Commun. 6
[4] Chen S, Wang S, Liang H, Ma J and Sun B 2020 Acta Mater. 188 344
[5] Kresse G and Hafner J 1993 Phys. Rev. B 48 13115
[6] Ribeiro F G and Cohen M L 2003 Phys. Rev. B 68 035423
[7] Sugino O and Car R 1995 Phys. Rev. Lett. 74 1823
[8] Wang S Y, Kramer M J, Xu M, Wu S, Hao S G, Sordelet D J, Ho K M and Wang C Z 2009 Phys. Rev. B 79 144205
[9] Shi Y P, Liu M F, Chen Y, Wang X, Mo W L, Li D Z, Fa T, Bai B, Wang X L and Chen X Q 2019 J. Alloys Compd. 787 267
[10] Shi Y P, Liu M F, Wang J T, Ma H, Li R H, Chen Y, Mo W L, Li D Z, Bai B, Wang X L, Fa T and Chen X Q 2021 Nucl. Mater. Energy 26 100915
[11] Yang W and Ayers P W 2003 Density-Functional Theory:Computational Medicinal Chemistry for Drug Discovery (CRC Press) p. 103
[12] Gross E K and Dreizler R M 2013 Spr. Sci. Bus. Media 337
[13] Becke A D 1993 J. Chem. Phys. 98 1372
[14] Kresse G 1996 Phys. Rev. B 54 11169
[15] Hafner J 2008 J. Comput. Chem. 29 2044
[16] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1993 Phys. Rev. B 48 4978
[17] Perdew J P and Yue W 1986 Phys. Rev. B 33 8800
[18] Wang Y and Perdew J P 1991 Phys. Rev. B 44 13298
[19] Hoover W G 1985 Phys. Rev. A 31 1695
[20] Nosé S 1984 J. Chem. Phys. 81 511
[21] Rogers B A, Atldns D E, Manthos E J and Kirkpatrick M E 1958 Trans. Metall. Soc. AIME 212 387
[22] Hui X, Fang H Z, Chen G L, Shang S L, Wang Y, Qin J Y and Liu Z K 2009 Acta Mater. 57 376
[23] Gu T, Bian X, Qin J and Xu C 2005 Phys. Rev. B 71 104206
[24] Sun M H and Niu L 2013 Introduction to liquid physics (Beijing:Science Press)
[25] Mei Z G, Stan M and Yang J 2014 J. Alloys Compd. 603 282
[26] Zhang Y Z, Zhou Z J, Lan J H, Bo T, Ge C C, Chai Z F and Shi W Q 2017 J. Appl. Phys. 122 115109
[27] Söderlind P, Landa A and Turchi P E A 2014 Phys. Rev. B 90 157101
[28] Söderlind P, Sadigh B, Lordi V, Landa A and Turchi P E A 2014 J. Nucl. Mater. 444 356
[29] Kang S Y, Gao T and Tian X F 2012 Phys. Rev. B 407 748
[30] Kniznik L, Alonso P R, Gargano P H, Forti M D and Rubiolo G H 2012 Proc. Mater. Sci. 1 514
[31] Mei Z G and Abdellatif 2019 Comp. Mater. Sci. 158 26
[32] Hu H Q 2000 Principles of metal solidification (Beijing:China Machine Press)
[33] Sze M C S 1995 Surf. Sci. 330 313
[34] Postovalov V G, Romanov E P, Kondrat'Ev V P and Kononenko V I 2003 High Temp. 41 762
[35] Kirillov P L 2006 Thermophysical Properties of Materials for Nuclear Engineering (Obninsk) p. 182
[1] An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound
M A Ali, M T Nasir, M R Khatun, A K M A Islam, S H Naqib. Chin. Phys. B, 2016, 25(10): 103102.
[2] Defect stability in thorium monocarbide: An ab initio study
Wang Chang-Ying, Han Han, Shao Kuan, Cheng Cheng, Huai Ping. Chin. Phys. B, 2015, 24(9): 097101.
[3] Effects of non-Gaussian noise on the dynamical properties of a logistic system
Wang Can-Jun. Chin. Phys. B, 2013, 22(6): 060502.
[4] Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
E. Deligoz, K. Colakoglu, Y. O. Ciftci. Chin. Phys. B, 2012, 21(10): 106301.
[5] Dynamical analysis and circuit simulation of a new three-dimensional chaotic system
Wang Ai-Yuan, Ling Zhi-Hao. Chin. Phys. B, 2010, 19(7): 070506.
[6] Molecular dynamics simulation of thermodynamical properties of copper clusters
Wang Xin-Qiang, Yang Yuan-Yuan, Wu Zhi-Min. Chin. Phys. B, 2007, 16(2): 405-410.
No Suggested Reading articles found!