Mechanical properties of transition metals doped Mo：a first-principals study

Guo Yuan-Jun; Liu Rui-Ping; Yang Zhi; Li Xiu-Yan

doi:10.7498/aps.63.087102

Abstract

For Mo doped with the transition metals W, Ti, Cu and Fe with the molar percentages of 2.08% and 4.17%, the generalized-stacking-fault energies and the cleavage energies along the direction [111] in (110) plane are calculated by the first principles method based on the density functional theory, and the shear information and the brittle-ductile influences of the transition metals on the Mo material are investigated. It is found that doping W and Ti atoms can make the shear deformation difficult to happen and the brittleness of Mo enhanced, however, doping Cu and Fe atoms can make the shear deformation easy to happen and the ductility of Mo enhanced. Moreover, with the increase of doping concentration, the influences of W and Fe atoms are more obvious. Doping W atoms can make the shear deformation more difficult to happen and the brittleness of Mo stronger. Doping Fe atoms can make the shear deformation easier to happen and the ductility of Mo stronger.

Keywords:

Authors and contacts

1.
College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11104199) and the Natural Science Foundation of Shanxi Province, China (Grant No. 2012011021-3).

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Cited By

[1]	Bai X Y, Chi A L 2012 Non-Ferrous Mining and Metallurgy 28 54 (in Chinese) [白小叶, 迟爱玲 2012 有色矿冶 28 54]
[2]	Cao W C, Liu J, Ren Y X 2006 Rare Metals Lett. 8 25 (in Chinese) [曹维成, 刘静, 任宜霞 2006 稀有金属快报 8 25]
[3]	Liu G, Zhang G J, Jiang F, Ding X D, Sun Y J, Sun J, Ma E 2013 Nat. Mater. 12 344
[4]	Perepezko J H 2009 Science 326 1068
[5]	Dimiduk D M, Perepezko J H 2003 Mater. Res. Soc. Bull. 9 639
[6]	Liu H, Ju J H, Zhang J L, Cui S, Xia M X 2011 China Molybdenum Industry 35 26 (in Chinese) [刘辉, 巨建辉, 张军良, 崔顺, 夏明星 2011 中国钼业 35 26]
[7]	Wadsworth J, Nieh T G, Stephens J J 1988 Int. Mater. Rev. 33 131
[8]	Cockeram B V 2009 Metall. Mater. Trans. 40A 2843
[9]	Schneibel J H, Brady M P, Kruzic J J, Ritchie R O 2005 Z. f\"ur Metall. 96 632
[10]	Cockeram B V, Smith R W, Hashimoto N, Snead L L 2011 J. Nucl. Mater. 418 121
[11]	Byun T S, Li M, Cockeram B V, Snead L L 2008 J. Nucl. Mater. 376 240
[12]	Cockeram B V 2010 Mater. Sci. Eng. A 528 288
[13]	Sturm D, Heilmaier M, Schneibel J H, Jéhanno P, Skrotzki B, Saage H 2007 Mater. Sci. Eng. A 463 107
[14]	Trinkle D R, Woodward C 2005 Science 310 1665
[15]	Medvedeva N I, Gornostyrev Y N, Freeman A J 2005 Phys. Rev. B 72 134107
[16]	Medvedeva N I, Gornostyrev Y N, Freeman A J 2007 Phys. Rev. B 76 212104
[17]	Vitek V 1968 Philos. Mag. A 18 773
[18]	Vitek V 1974 Cryst. Lattice Defects 5 1
[19]	Joós B, Ren Q, Duesbery M S 1994 Phys. Rev. B 50 5890
[20]	Hartford J, von Sydow B, Wahnstr G, Lunquiet B I 1998 Phys. Rev. B 58 2487
[21]	Brandl C, Derlet P M, Swygenhoven H V 2007 Phys. Rev. B 76 054124
[22]	Thomson R 1995 Phys. Rev. B 52 7214
[23]	Sun Y, Kaxiras E 1997 Philos. Mag. A 75 1117
[24]	Yan J A, Wang C Y, Wang S Y 2004 Phys. Rev. B 70 174105
[25]	Chen L Q, Wang C Y, Yu T 2006 Acta Phys. Sin. 55 5980 (in Chinese) [陈丽群, 王崇愚, 于涛 2006 55 5980]
[26]	Yun Y, Kwon S C, Kim W W 2007 Comput. Phys. Commun. 177 49
[27]	Chen L Q, Yu T, Wang C Y, Qiu Z C 2008 Acta Phys. Sin. 57 443 (in Chinese) [陈丽群, 于涛, 王崇愚, 邱正琛 2008 57 443]
[28]	Mei J F, Li J W, Ni Y S, Wang H T 2011 Acta Phys. Sin. 60 066104 (in Chinese) [梅继法, 黎军顽, 倪玉山, 王华滔 2011 60 066104]
[29]	Frederiksen S L, Jacobsen K W 2003 Philos. Mag. 83 365
[30]	Wang S F 2006 Chin. Phys. 15 1301
[31]	Chen L Q, Wang C Y, Yu T 2008 Chin. Phys. B 17 0662
[32]	Zhang Y, Xie L J, Zhang J M, Xu K W 2011 Chin. Phys. B 20 026102
[33]	Watanabe R 2007 Strength, Fracture and Complex 5 13
[34]	Zhang J M, Wu J X, Huang Y J, Xu K W 2006 Acta Phys. Sin. 55 393 (in Chinese) [张建民, 吴军喜, 黄育红, 徐可为 2006 55 393]
[35]	Wei X M, Zhang J M, Xu K W 2007 Appl. Surf. Sci. 254 1489
[36]	Hohenberg P C, Kohn W 1964 Phys. Rev. 136 B864
[37]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[38]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[39]	Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[40]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[41]	Wang C, Wang C Y 2008 Surf. Sci. 602 2604
[42]	Rice J R 1992 J. Mech. Phys. Solids 40 239
[43]	Fu C L 1990 J. Mater. Res. 5 971
[44]	Gong H R 2009 Intermetallics 17 562
[45]	Rice J R, Thomson R 1974 Philos. Mag. 29 73

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Vol. 63, Issue 8 - 2014-04-20

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