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

doi:10.1088/1674-1056/26/6/066104

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

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

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