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The electronic structures, elastic properties and thermodynamic properties of three different proportions of copper tungsten alloys (Cu3W, CuW, CuW3) at ground state, high temperature and high pressure are investigated by using the combined method of the first-principles calculation method based on density function theory. The calculated elastic constants indicate that Cu3W has an unstable structure and the CuW and CuW3 have the stable structures, which are in agreement with the phonon spectrum result. The metallic bond increases and the curve of the density of states moves toward the deep level with the increase of pressure. The quasi harmonic Debye model and the quasi harmonic approximation model are employed to calculate the bulk moduli, thermal expansion coefficients, Debye temperatures and specific heats of the Cu1-xWx alloys at different temperatures and different pressures.
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Keywords:
- CuW alloy /
- electronic structure /
- elastic constants /
- thermodynamic properties
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[1] Li Y P, Qu X H, Duan B H 2001 Ceme. Carb. 18 232 (in Chinese) [李云平, 曲选辉, 段柏华 2001 硬质合金 18 232]
[2] Mou K Q, Xu K D, Wei A B, Xu G L 1995 J. Iron Steel Res. 7 89 (in Chinese) [牟科强, 徐克玷, 韦昂邦, 徐桂兰 1995 钢铁研究学报 7 89]
[3] Kuang Y G, Mou K Q, Xu G L, Wei A B 1997 Rare Metal. Mat. Eng. 26 30 (in Chinese) [邝用庚, 牟科强, 徐桂兰, 韦昂邦 1997 稀有金属材料与工程 26 30]
[4] Liu B B, Xie J X, Chen J H 2009 China J. Non. Metal. 19 538 (in Chinese) [刘彬彬, 谢建新, 陈江华 2009 中国有色金属学报 19 538]
[5] Cai Y X, Liu B W, Tan L X 1997 Mat. Sci. Eng. Pow. Metal. 3 11 (in Chinese) [蔡一湘, 刘伯武, 谭立新 1997 粉末冶金材料科学与工程 3 11]
[6] Li D R, Cai Y X, Liu Z Y, Wang E D 2011 Chin. Tun. Ind. 26 35 (in Chinese) [李达人, 蔡一湘, 刘祖岩, 王尔德 2011 中国钨业 26 35]
[7] Johnson J L, German R M 1993 Metal. Mater. Trans. 24 02369
[8] Gasik M M, Kaj R 1994 Comp. Mater. Sci. 3 41
[9] Li J H, Dai X D, Liang S H, Tai K P, Kong Y, Liu, B X 2008 Phys. Rep. 455 1
[10] Li X F, Liu Z L, Peng W M, Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese) [李晓凤, 刘中利, 彭卫民, 赵阿可 2011 物理学报 60 076501]
[11] Yan X Z, Kuang X Y, Mao A J, Kuang F G, Wang Z H, Sheng X W 2013 Acta Phys. Sin. 62 107402 (in Chinese) [颜小珍, 邝小渝, 毛爱杰, 匡芳光, 王振华, 盛晓伟 2013 物理学报 62 107402]
[12] Shuo H, Chuan H Z, Jing S, Jiang S 2013 Chin. Phys. B 22 083401
[13] Sun X W, Zhang X Y, Zhang S H, Zhu Y, Wang L M, Zhang S L, Ma M Z, Liu R P 2013 Chin. Phys. B 22 107105
[14] Wang J F, Chen W Z, Jiang Z Y, Zhang X D, Si L 2012 Chin. Phys. B 21 077102
[15] Li Q, Huang D H, Cao Q L, Wang F H, Cai L C, Zhang X L, Jing F Q 2012 Chin. Phys. B 21 127102
[16] Slaughter W S 2002 The Linearized Theory of Elasticity (Berlin: Springer)
[17] Voigt W 1910 Lehrbuch der Kristallphysik: Mit Ausschluss der Kristalloptik (Leipzig: Teubner)
[18] Hashin Z, Shtrikman S 1962 J. Mech. Phys. Solids 10 343
[19] Lane A M, Thomas R G 1958 Rev. Mod. Phys. 30 257
[20] Lu Y, Li D F, Wang B T, Li R W, Zhang P 2011 J. Nucl. Mater. 408 136
[21] Sin'Ko G V, Smirnov N A 2002 J. Phys. Condens. Mat. 14 6989
[22] Siegel A, Parlinski K, Wdowik U D 2006 Phys. Rev. B 74 104116
[23] Zhang P, Wang B T, Zhao X G 2010 Phys. Rev. B 82 144110
[24] Lu L Y, Chen X R, Yu B R, Gou Q Q 2006 Chin. Phys. 15 802
[25] Blanco M A, Pendás A M, Francisco E, Recio J M, Franco R 1996 J. Mol. Struct. 368 245
[26] Flórez M, Recio J M, Francisco E, Blanco M A, Pendás A M 2002 Phys. Rev. B 66 144112
[27] Köster W, Franz H 1961 Metall. Rev. 6 1
[28] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[29] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Shein I R, Ivanovskii A L 2008 J. Phys. Condens. Mat. 20 415218
[32] Minisini B, Roetting J, Tsobnang F 2008 Compu. Matter. Sci. 43 821
[33] Wang B, Liu Y, Ye J W 2012 Acta Phys. Sin. 61 186501 (in Chinese) [王斌, 刘颖, 叶金文 2012 物理学报 61 186501]
[34] Jhi S H, Ihm J, Louie S G, Cohen M L 1999 Nature 399 132
[35] Wang B T, Li W D, Zhang P 2012 J. Nucl. Mater. 420 501
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