Please wait a minute...
Chin. Phys. B, 2017, Vol. 26(6): 066104    DOI: 10.1088/1674-1056/26/6/066104
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

Hui-Jie Zhang(张慧杰)1, Shi-Na Li(李世娜)1, Jing-Jing Zheng(郑晶晶)1, Wei-Dong Li(李卫东)1, Bao-Tian Wang(王保田)2,3
1 Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China;
2 Institute of High Energy Physics, Chinese Academy of Sciences(CAS), Beijing 100049, China;
3 Dongguan Neutron Science Center, Dongguan 523803, China
Abstract  The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined. The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.
Keywords:  first-principles      structural parameters      electronic structure      elastic constants  
Received:  06 December 2016      Revised:  09 March 2017      Accepted manuscript online: 
PACS:  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
  61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
  62.20.-x (Mechanical properties of solids)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11374197).
Corresponding Authors:  Bao-Tian Wang     E-mail:  wangbt@ihep.ac.cn

Cite this article: 

Hui-Jie Zhang(张慧杰), Shi-Na Li(李世娜), Jing-Jing Zheng(郑晶晶), Wei-Dong Li(李卫东), Bao-Tian Wang(王保田) Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium 2017 Chin. Phys. B 26 066104

[1] Prodan I D, Scuseria G E and Martin R L 2007 Phys. Rev. B 76 033101
[2] Atta Fynn R and Ray A K 2007 Phys. Rev. B 76 115101
[3] Zhang P, Wang B T and Zhao X G 2010 Phys. Rev. B 82 144110
[4] Wang B T, Zhang P, Lizárraga R, Marco I D and Eriksson O 2013 Phys. Rev. B 88 104107
[5] Ao B Y, Shi P, Guo Y and Gao T 2013 Chin. Phys. B 22 037103
[6] Yang R, Tang B, Gao T and Ao B Y 2016 Chin. Phys. B 25 067106
[7] Wang B T and Zhang P 2011 Chin. Phys. Lett. 28 047101
[8] Li L, Wang B T and Zhang P 2015 Chin. Phys. Lett. 32 037102
[9] Pfleiderer C 2009 Rev. Mod. Phys. 81 1551
[10] Santini P, Carretta S, Amoretti G, Caciuffo R, Magnani N and Lander G H 2009 Rev. Mod. Phys. 81 807
[11] Zhang X, Zhang H, Wang J, Felser C and Zhang S C 2012 Science 335 1464
[12] Akella J, Smith G S, Grover R, Wu Y and Martin S 1990 High Press. Res. 2 295
[13] Yoo C S, Cynn H, and Söderlind P 1998 Phys. Rev. B 57 10359
[14] Le Bihan T, Heathman S, Idiri M, Lander G H, Wills J M, Lawson A C and Lindbaum A 2003 Phys. Rev. B 67 134102
[15] Dewaele A, Bouchet J, Occelli F, Hanfland M and Garbarino G 2013 Phys. Rev. B 88 134202
[16] Söderlind P 2002 Phys. Rev. B 66 085113
[17] Richard N, Bernard S, Jollet S and Torrent M 2002 Phys. Rev. B 66 235112
[18] Yang J W, Gao T, Liu B Q, Sun G A and Chen B 2014 Eur. Phys. J. B 87 130
[19] Lawson A, Olsen C, Richardson J, Mueller M and Lander G 1988 Acta Cryst. B 44 89
[20] Wang B T, Zhang P, Liu H Y, Li W D and Zhang P 2011 J. Appl. Phys. 109 063514
[21] Souvatzis P, Eriksson O, Katsnelson M I and Rudin S P 2008 Phys. Rev. Lett. 100 095901
[22] Söderlind P, Eriksson O, Johansson B, Wills J M and Boring A M 1995 Nature 374 524
[23] Söderlind P, Grabowski B, Yang L and Landa A 2012 Phys. Rev. B 85 060301
[24] Fisher E S and McSkimin H G 1961 Phys. Rev. 124 67
[25] Crummett W P, Smith H G, Nicklow R M and Wakabayashi N 1979 Phys. Rev. B 19 6028
[26] Manley M E, Lander G H, Sinn H, Alatas A, Hults W L, McQueeney R J, Smith J L and Willit J 2003 Phys. Rev. B 67 052302
[27] Barrett C S, Mueller M H and Hitterman R L 1963 Phys. Rev. B 129 625
[28] Li J H, Chen Q B, Lu C H, Lu L, Dai Y and Liu B X 2012 J. Alloys Compd. 516 139
[29] Beeler B, Deo C, Baskes M and Okuniewski M 2013 J. Nucl. Mater. 433 143
[30] Beeler B, Deo C, Baskes M and Okuniewski M 2012 J. Phys.: Condens. Matter. 24 075401
[31] Chen Q Y, Tan S Y, Lai X C and Chen J 2012 Chin. Phys. B 21 087801
[32] Taylor C 2008 Phys. Rev. B 77 094119
[33] Bouchet J 2008 Phys. Rev. B 77 024113
[34] Fast L, Eriksson O, Johansson B, Wills J, Straub G, Roeder H and Nordstrom L 1998 Phys. Rev. Lett. 81 2978
[35] Raymond S, Bouchet J, Lander G H, Tacon M L, Garbarino G, Hoesh M, Rueff J P, Krisch M, Lashley J C, Schulze R K and Albers R C 2011 Phys. Rev. Lett. 107 136401
[36] Qiu R Z, Lu H Y, Ao B Y, Tang T and Chen P H 2016 Modelling Simul. Mater. Sci. Eng. 24 055011
[37] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[38] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[39] Monkhorst H J and Pack J D 1972 Phys. Rev. B 13 5188
[40] Nye J F 1985 Physical Properties of Crystals (Oxford: Clarendon Press) p. 135
[41] Voigt W 1928 Lehrburch der Kristallphysik (Leipzig: Teubner Verlag Leipzig) p. 739
[42] Reuss A and Angew Z 1929 Math. Mech. 9 49
[43] Hill R 1952 Proc. Phys. Soc. 65 349
[44] Wilson A and Rundle R 1949 Acta Cryst. 21 26
[45] Fisher E and McSkimin H 1958 J. Appl. Phys. 29 1473
[46] Pugh S F 1954 Philos. Mag. 45 823
[47] Shang S, Saengdeejing A, Mei Z, Kim D, Zhang H, Ganeshan S, Wang Y and Liu Z 2010 Comp. Mater. Sci. 48 813
[1] First-principles study of the bandgap renormalization and optical property of β-LiGaO2
Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2] Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN
Chao Wu(吴超), Chenhan Liu(刘晨晗). Chin. Phys. B, 2023, 32(4): 046502.
[3] Predicting novel atomic structure of the lowest-energy FenP13-n(n=0-13) clusters: A new parameter for characterizing chemical stability
Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[4] Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal
Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[5] High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride
Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[6] Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations
Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Chin. Phys. B, 2023, 32(3): 036803.
[7] Single-layer intrinsic 2H-phase LuX2 (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect
Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(3): 037306.
[8] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[9] First-principles prediction of quantum anomalous Hall effect in two-dimensional Co2Te lattice
Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(2): 027101.
[10] First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries
Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉), and Naigen Zhou(周耐根). Chin. Phys. B, 2022, 31(9): 096301.
[11] Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study
Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Chin. Phys. B, 2022, 31(8): 086802.
[12] Machine learning potential aided structure search for low-lying candidates of Au clusters
Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光). Chin. Phys. B, 2022, 31(7): 078402.
[13] Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies
Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[14] Measurement of electronic structure in van der Waals ferromagnet Fe5-xGeTe2
Kui Huang(黄逵), Zhenxian Li(李政贤), Deping Guo(郭的坪), Haifeng Yang(杨海峰), Yiwei Li(李一苇),Aiji Liang(梁爱基), Fan Wu(吴凡), Lixuan Xu(徐丽璇), Lexian Yang(杨乐仙), Wei Ji(季威),Yanfeng Guo(郭艳峰), Yulin Chen(陈宇林), and Zhongkai Liu(柳仲楷). Chin. Phys. B, 2022, 31(5): 057404.
[15] First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects
Zhuo-Cheng Hong(洪卓呈), Pei Yao(姚佩), Yang Liu(刘杨), and Xu Zuo(左旭). Chin. Phys. B, 2022, 31(5): 057101.
No Suggested Reading articles found!