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Lattice stability and the effect of Co and Re on the ideal strength of Ni: First-principles study of uniaxial tensile deformation |
Minru Wen(文敏儒), Chong-Yu Wang(王崇愚) |
Department of Physics, Tsinghua University, Beijing 100084, China |
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Abstract Using first-principles density functional calculations, lattice stability of γ-Ni under [001], [110], and [111] uniaxial tensions and the effect of alloying elements Co and Re on the uniaxial tensile behavior of γ-Ni were studied in this paper. With elastic constants and phonon spectra calculations, we examined the mechanical stability and phonon stability of Ni during the uniaxial tensions along the three characteristic directions. The results show that the mechanical stability and phonon stability of a lattice occurs before the maximum stress-strain point under the [001] and [111] tension, respectively. The effects of Co and Re on the ideal tensile strength of γ-Ni show a significant directivity: Co and Re have little effect on the stresses in [001] and [111] directions, but increases the ideal strength of the system in the weakest uniaxial tensile direction. Moreover, the strengthening effect of Re is significantly better than that of Co. By further analyzing electronic structure, it is found that the effect of alloying elements on the uniaxial tensile behavior of γ-Ni comes from their interactions with host atoms.
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Received: 11 June 2017
Accepted manuscript online:
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PACS:
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31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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63.20.dk
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(First-principles theory)
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61.66.Dk
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(Alloys )
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62.20.F-
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(Deformation and plasticity)
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Fund: Project supported by Beijing Municipality Science and Technology Commission, China (Grant No. D161100002416001) and the National Key R&D Program of China (Grant No. 2017YFB0701502). |
Corresponding Authors:
Chong-Yu Wang
E-mail: cywang@mail.tsinghua.edu.cn
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Cite this article:
Minru Wen(文敏儒), Chong-Yu Wang(王崇愚) Lattice stability and the effect of Co and Re on the ideal strength of Ni: First-principles study of uniaxial tensile deformation 2017 Chin. Phys. B 26 093106
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[1] |
Kelly A and Macmillan N H 1986 Strong Solids, 3rd edn (Oxford: Clarendon Press)
|
[2] |
Pokluda J, Černý M, Šob M and Umeno Y 2015 Prog. Mater. Sci. 73 127
|
[3] |
Krenn C R, Roundy D, Morris J W and Cohen M L 2001 Mater. Sci. Eng.: A 319 111
|
[4] |
Chrzan D C, Sherburne M P, Hanlumyuang Y, Li T and Morris Jr J W 2010 Phys. Rev. B 82 184202
|
[5] |
Sawyer C A, Morris Jr J W and Chrzan D C 2013 Phys. Rev. B 87 134106
|
[6] |
Clatterbuck D M, Krenn C R, Cohen M L and Morris Jr J W 2003 Phys. Rev. Lett. 91 135501
|
[7] |
Ogata S, Li J and Yip S 2002 Science 298 807
|
[8] |
Clatterbuck D M, Chrzan D C and Morris J W 2003 Acta Mater. 51 2271
|
[9] |
Ogata S, Li J, Hirosaki N, Shibutani Y and Yip S 2004 Phys. Rev. B 70 104104
|
[10] |
Liu Y L, Zhang Y, Zhou H B, Lu G H and Kohyama M 2008 J. Phys.: Condens. Matter 20 335216
|
[11] |
Wu X and Wang C 2016 RSC Adv. 6 20551
|
[12] |
Shang S L, Wang W Y, Wang Y, Du Y, Zhang J X, Patel A D and Liu Z K 2012 J. Phys.: Condens. Matter 24 155402
|
[13] |
Liu Y L, Zhang Y, Hong R J and Lu G H 2009 Chin. Phys. B 18 1923
|
[14] |
Zhang C L, Han P D, Wang X H, Zhang Z X, Wang L P and Xu H X 2013 Chin. Phys. B 22 126802
|
[15] |
Born M and Fürth R 1940 MPCPS, pp. 454-465
|
[16] |
Born M 1940 MPCPS, pp. 160-172
|
[17] |
Pokluda J, Černý M, Šandera P and Šob M 2004 J. Comput. Aided Mater. Des. 11 1-28
|
[18] |
Hill R and Milstein F 1977 Phys. Rev. B 15 3087
|
[19] |
Milstein F 1971 Phys. Rev. B 3 1130
|
[20] |
Wang J, Li J, Yip S, Phillpot S and Wolf D 1995 Phys. Rev. B 52 12627
|
[21] |
Wang J, Yip S, Phillpot S R and Wolf D 1993 Phys. Rev. Lett. 71 4182
|
[22] |
Zhou Z and Joós B 1996 Phys. Rev. B 54 3841
|
[23] |
Morris J W and Krenn C R 2000 Philos. Mag. A 80 2827
|
[24] |
Breidi A, Fries S G and Ruban A V 2016 Phys. Rev. B 93 144106
|
[25] |
Milstein F and Farber B 1980 Phys. Rev. Lett. 44 277
|
[26] |
Řehák P, Černý M and Šob M 2015 Modell. Simul. Mater. Sci. Eng. 23 055010
|
[27] |
Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
|
[28] |
Zhao G L and Harmon B N 1992 Phys. Rev. B 45 2818
|
[29] |
Reháy P, Cerný M and Pokluda J 2012 J. Phys.: Condens. Matter 24 215403
|
[30] |
Miao L, Liu H J, Hu Y, Zhou X, Hu C Z and Shi J 2010 Chin. Phys. B 19 016301
|
[31] |
Reed R C 2006 The Superalloys: Fundamentals and Applications (New York: Cambridge university press)
|
[32] |
Reed R, Tao T and Warnken N 2009 Acta Mater. 57 5898
|
[33] |
Kim D, Shang S L and Liu Z K 2009 Comput. Mater. Sci. 47 254
|
[34] |
Wang Y, Wang J J, Zhang H, Manga V R, Shang S L, Chen L Q and Liu Z K 2010 J. Phys.: Condens. Matter 22 225404
|
[35] |
Shang S L, Kim D E, Zacherl C L, Wang Y, Du Y and Liu Z K 2012 J. Appl. Phys. 112 053515
|
[36] |
Wu X and Wang C 2015 J. Phys.: Condens. Matter 27 295401
|
[37] |
Wang Y and Wang C 2009 MRS Proceedings, pp. 1224-FF1205-1231
|
[38] |
Yeh A C and Tin S 2005 Scripta Mater. 52 519
|
[39] |
Tian C, Han G, Cui C and Sun X 2015 Mater. Des. 88 123
|
[40] |
Fleischmann E, Miller M K, Affeldt E and Glatzel U 2015 Acta Mater. 87 350
|
[41] |
Nye J F 1985 Physical Properties of Crystals: their Representation by Tensors and Matrices (New York: Oxford university press)
|
[42] |
Wallace D C 1998 Thermodynamics of Crystals (New York: Dover Publications)
|
[43] |
Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig Berlin: Ann Arbor, Mich)
|
[44] |
Wen M and Wang C Y 2016 RSC Adv. 6 77489
|
[45] |
Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
|
[46] |
Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
|
[47] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[48] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[49] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
[50] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[51] |
Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
|
[52] |
Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
|
[53] |
Togo A and Tanaka I 2015 Scripta Mater. 108 1
|
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