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Using density functional theory, the structural parameters of α-U and bcc phases were obtained separately, in reasonable agreement with previous experimental and theoretical results. The enthalpy-pressure curve showed that the phase transition pressure was approximately 111 GPa. The structural behavior of γ-U under extreme loading conditions was exhibited by the ideal strength calculations. In addition, by analyzing the energy-strain relationship we found that the strain corresponding to the shear modulus c’ could decrease the total energy of U-Nb (6.25 at.%) alloy, indicating the instability of this structure.
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Keywords:
- uranium /
- phase transition /
- ideal strength /
- structure stability
[1] Lashley J C, Lang B E, Boerio-Goates J, Woodfield B F, Schmiedeshoff G M, Gay E C, McPheeters C C, Thoma D J, Hults W L, Cooley J C, Hanrahan R J, Jr Smith J L 2001 Phys. Rev. B 63 224510
[2] Le Bihan T, Heathman S, Idiri M, Lander G H, Wills J M, Lawson A C, Lindbaum A 2003 Phys. Rev. B 67 134102
[3] Akella J, Weir S, Wills J M, Söderlind P 1997 J. Phys.: Condens. Matter L549
[4] Crummett W P, Smith H G, Nicklow R M, Wakabayashi N 1979 Phys. Rev. B 19 6028
[5] Fisher E S 1994 J. Alloys Compd. 213/214 254
[6] Lander G H, Fisher E S, Bader S D 1994 Adv. Phys. 43 1
[7] Kotomin E A, Grimes R W, Mastrikov Y, Ashley N J 2007 J. Phys.: Condens. Matter 19 106208
[8] Söderlind P 1998 Adv. Phys. 47 959
[9] Jones M D, Boettger J C, Albers R C, Singh D J 2000 Phys. Rev. B 61 4644
[10] Söderlind P 2002 Phys. Rev. B 66 085113
[11] Fast L, Eriksson O, Johansson B, Wills J M, Straub G, Roeder H, Nordström L 1998 Phys. Rev. Lett. 81 2978
[12] Bouchet J 2008 Phys. Rev. B 77 024113
[13] Yoo C S, Cynn H, Söderlind P 1998 Phys. Rev. B 57 10359
[14] Li L, Wang Y 2001 Phys. Rev. B 63 245108
[15] Richard N, Bernard S, Jollet F, Torrent M 2002 Phys. Rev. B 66 235112
[16] Adak S, Nakotte H, de Châtel, Kiefer B 2011 Physica B 406 3342
[17] Xiang S, Huang H, Hsiung L M 2007 J. Nuc. Mater. 375 113
[18] Birch F 1952 J. Geophys. Res. 57 227
[19] Barett C S, Mueller M H, Hittermann R L 1963 Phys. Rev. 129 625
[20] Price D L, Cooper B R, Wills J M 1992 Phys. Rev. B 46 11368
[21] Ŝob M, Wang L G, Vetek V 1997 Mater. Sci. Eng. A 234 1075
[22] Ŝob M, Wang L G, Vetek V 1998 Philos. Mag. B 78 653
[23] Ogata S, Umeno Y, Kohyama M 2009 Model. Simul. Mater. Eng. 17 013001
[24] Ŝob M, Friák M, Legut D, Fiala J, Vitek V 2004 Mater. Sci. Eng. A 148 387
[25] Li J 2007 MRS Bull. 32 151
[26] Roundy D, Krenn C R, Cohen, M L, Morris J W 1999 Phys. Rev. Lett. 82 2713
[27] Roundy D, Krenn C R, Cohen M L, Morris J W 2001 Philos. Mag. A 81 1725
[28] Wang J, Qi J Y, Zhou X 2012 Mater. Sci. Eng. A 534 353
[29] Eckelmeyer K H, Roming A D, Weirick L J 1984 Metall. Trans. A 15 1319
[30] Shang S, Saengdeejing A, Mei Z, Kim D, Zhang H, Ganeshan S, Wang Y, Liu Z 2010 Comp. Mater. Sci. 48 813
[31] Wallace D C 1972 Theormodynamics of crystals (New York: Wiley)
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[1] Lashley J C, Lang B E, Boerio-Goates J, Woodfield B F, Schmiedeshoff G M, Gay E C, McPheeters C C, Thoma D J, Hults W L, Cooley J C, Hanrahan R J, Jr Smith J L 2001 Phys. Rev. B 63 224510
[2] Le Bihan T, Heathman S, Idiri M, Lander G H, Wills J M, Lawson A C, Lindbaum A 2003 Phys. Rev. B 67 134102
[3] Akella J, Weir S, Wills J M, Söderlind P 1997 J. Phys.: Condens. Matter L549
[4] Crummett W P, Smith H G, Nicklow R M, Wakabayashi N 1979 Phys. Rev. B 19 6028
[5] Fisher E S 1994 J. Alloys Compd. 213/214 254
[6] Lander G H, Fisher E S, Bader S D 1994 Adv. Phys. 43 1
[7] Kotomin E A, Grimes R W, Mastrikov Y, Ashley N J 2007 J. Phys.: Condens. Matter 19 106208
[8] Söderlind P 1998 Adv. Phys. 47 959
[9] Jones M D, Boettger J C, Albers R C, Singh D J 2000 Phys. Rev. B 61 4644
[10] Söderlind P 2002 Phys. Rev. B 66 085113
[11] Fast L, Eriksson O, Johansson B, Wills J M, Straub G, Roeder H, Nordström L 1998 Phys. Rev. Lett. 81 2978
[12] Bouchet J 2008 Phys. Rev. B 77 024113
[13] Yoo C S, Cynn H, Söderlind P 1998 Phys. Rev. B 57 10359
[14] Li L, Wang Y 2001 Phys. Rev. B 63 245108
[15] Richard N, Bernard S, Jollet F, Torrent M 2002 Phys. Rev. B 66 235112
[16] Adak S, Nakotte H, de Châtel, Kiefer B 2011 Physica B 406 3342
[17] Xiang S, Huang H, Hsiung L M 2007 J. Nuc. Mater. 375 113
[18] Birch F 1952 J. Geophys. Res. 57 227
[19] Barett C S, Mueller M H, Hittermann R L 1963 Phys. Rev. 129 625
[20] Price D L, Cooper B R, Wills J M 1992 Phys. Rev. B 46 11368
[21] Ŝob M, Wang L G, Vetek V 1997 Mater. Sci. Eng. A 234 1075
[22] Ŝob M, Wang L G, Vetek V 1998 Philos. Mag. B 78 653
[23] Ogata S, Umeno Y, Kohyama M 2009 Model. Simul. Mater. Eng. 17 013001
[24] Ŝob M, Friák M, Legut D, Fiala J, Vitek V 2004 Mater. Sci. Eng. A 148 387
[25] Li J 2007 MRS Bull. 32 151
[26] Roundy D, Krenn C R, Cohen, M L, Morris J W 1999 Phys. Rev. Lett. 82 2713
[27] Roundy D, Krenn C R, Cohen M L, Morris J W 2001 Philos. Mag. A 81 1725
[28] Wang J, Qi J Y, Zhou X 2012 Mater. Sci. Eng. A 534 353
[29] Eckelmeyer K H, Roming A D, Weirick L J 1984 Metall. Trans. A 15 1319
[30] Shang S, Saengdeejing A, Mei Z, Kim D, Zhang H, Ganeshan S, Wang Y, Liu Z 2010 Comp. Mater. Sci. 48 813
[31] Wallace D C 1972 Theormodynamics of crystals (New York: Wiley)
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