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First-principles study of structural, mechanical, and electronic properties of W alloying with Zr |
Ning-Ning Zhang(张宁宁)1, Yu-Juan Zhang(张玉娟)1, Yu Yang(杨宇)2, Ping Zhang(张平)2, Chang-Chun Ge(葛昌纯)1 |
1 School of Materials Science and Engineering, University of Science and Technology Beijing(USTB), Beijing 100083, China;
2 LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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Abstract The structural, mechanical and electronic properties of W1-xZrx (x=0.0625, 0.125, 0.1875, 0.25, 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W-Zr binary substitutional solid solution remaining bcc structure can be formed at an atom level. In addition, the derived bulk modulus (B), shear modulus (G), Young's modulus (E) for each of W-Zr alloys decrease gradually with the increase of Zr concentration, suggesting that W alloying with higher Zr concentration becomes softer than pure W metal. Based on the mechanical characteristic B/G ratio, Poisson's ratio ϒ and Cauchy pressure C', all W1-xZrx alloys are regarded as ductile materials. The ductility for each of those materials is improved with the increase of Zr concentration. The calculated density of states indicates that the ductility of W1-xZrx is due to the fact that the bonding in the alloy becomes more metallic through increasing the Zr concentration in tungsten. These results provide incontrovertible evidence for the fact that Zr has a significant influence on the properties of W.
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Received: 06 October 2018
Revised: 14 February 2019
Accepted manuscript online:
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PACS:
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63.20.dk
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(First-principles theory)
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64.70.kd
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(Metals and alloys)
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87.19.rd
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(Elastic properties)
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Fund: Project supported by the Beijing Municipal Natural Science Foundation, China (Grant No. 2182042) and the National Natural Science Foundation of China (Grant Nos. 11875004, 11505006, and 11604008). |
Corresponding Authors:
Yu-Juan Zhang, Chang-Chun Ge
E-mail: zhangyujuan@ustb.edu.cn;ccge@mater.ustb.edu.cn
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Cite this article:
Ning-Ning Zhang(张宁宁), Yu-Juan Zhang(张玉娟), Yu Yang(杨宇), Ping Zhang(张平), Chang-Chun Ge(葛昌纯) First-principles study of structural, mechanical, and electronic properties of W alloying with Zr 2019 Chin. Phys. B 28 046301
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[1] |
Ren C, Fang Z Z, Koopman M, Butler B, Paramore J and Middlemas S 2018 Int. J. Reercat. Met. H. 75 170
|
[2] |
Barabash V, Federici G, Matera R, Raffray A R and ITER Home Teams 1999 Phys. Scr. T81 74
|
[3] |
Federici G, Anderl R A, Andrew P and ITER Home Teams 1999 J. Nucl. Mater. 266-269 14
|
[4] |
Federici G, Wuerz H, Janeschitz G and Tivey R 2002 Fusion Eng. 61-62 81
|
[5] |
Liu R, Xie Z, Hao T, Zhou Y, Wang X, Fang Q and Liu C 2014 J. Nucl. Mater. 451 35
|
[6] |
Xie Z, Liu R, Fang Q, Zhou Y, Wang X and Liu C 2014 J. Nucl. Mater. 444 175
|
[7] |
Xie Z, Liu R, Zhang T, Fang Q, Liu C, Liu X and Luo G 2016 Mater. Des. 107 144
|
[8] |
Xie Z, Liu R, Miao S, Yang X, Zhang T, Wang X, Fang Q, Liu C, Luo G, Lian Y and Liu X 2015 Sci. Rep. 5 16014
|
[9] |
Wu X, Kong X S, You Y W, Liu C S, Fang Q F, Chen J L, Luo G N and Wang Z 2014 J. Nucl. Mater. 455 151
|
[10] |
Wu X, Kong X S, You Y W, Liu C S, Fang Q F, Chen J L, Luo G N and Wang Z 2013 Nucl. Fusion 53 073049
|
[11] |
Kong X S, Wu X B, You Y W, Liu C S, Fang Q F, Chen J L, Luo G N and Wang Z G 2014 Acta Materialia 66 172
|
[12] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[13] |
Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
|
[14] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
[15] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
[16] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[17] |
Hu Y J, Fellinger M R, Bulter B G, Wang Y, Darling K A, Kecskes L, Kecskes L J, Trinkle D R and Liu Z K 2017 Acta Mater. 141 304
|
[18] |
Wu X, Kong X S, You Y W, Liu C S, Fang Q F, Chen J L, Luo G N and Wang Z G 2013 Nucl. Fusion. 53 073049
|
[19] |
Rasch K D, Siegel R W and Schultz H 1980 Philos. Mag. A 41 91
|
[20] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[21] |
Zhao J J, Winey J M and Gupta Y M 2007 Phys. Rev. B 75 094105
|
[22] |
Wallace D C 1970 Solid State Phys. 25 301
|
[23] |
Voigt W 1889 Ann. Phys. 274 573
|
[24] |
Reuss A 1929 Zamm-Z. Angew. Math. Mech. 9 49
|
[25] |
Hill R 1963 J. Mech. Phys. Solids 11 357
|
[26] |
Zhai D, Wei Z, Feng Z F, Shao X H and Zhang P 2014 Acta Phys. Sin. 63 206501 (in Chinese)
|
[27] |
Soderlind P, Eriksson O, Wills J and Boring A 1993 Phys. Rev. B 48 5844
|
[28] |
Einarsdotter K, Sadigh B, Grimvall G and Ozolins V 1997 Phys. Rev. Lett. 79 2073
|
[29] |
Liu W, Li B S, Wang L P, Zhang J Z and Zhao Y S 2008 Appl. Phys. 104 076102
|
[30] |
Momida H, Yamashita T and Oguchi T 2014 J. Phys. Soc. Jpn. 83 124713
|
[31] |
Vegard L 1921 Z. Phys. 5 17
|
[32] |
Wei Z, Zhai D, Shao X H and Zhang P 2015 Chin. Phys. B 24 043102
|
[33] |
Hotje U, Rose C and Binnewies M 2003 Solid State Sci. 5 1259
|
[34] |
Jiang D Y, Ouyang C Y and Liu S Q 2016 Fusion Eng. 106 34
|
[35] |
Jiang D, Zhou Q, Xue L, Wang T and Hu J F 2018 Fusion Eng. 130 56
|
[36] |
Wei X, Chen Z, Zhong J, Wang L, Wang Y P and Shu Z L 2018 J. Magn. Mater. 456 150
|
[37] |
Li C M, Hu Q M, Yang R, Johansson B and Vitos L 2010 Phys. Rev. B 82 094201
|
[38] |
Zhu L F, Friák M, Dick A, Grabowski B, Hickel T, Liot F, Holec D, Schlieter A, Kühn U, Eckert J, Ebrahimi Z, Emmerich H and Neugebauer J 2012 Acta Mater. 60 1594
|
[39] |
Pugh S F 1954 London Edinburgh Dublin Philos. Mag. J. Sci. 45 823
|
[40] |
Yoo H M, Takasugi T, Hanada S and Izumi O 1990 Mater. Trans. JIM 31 435
|
[41] |
Kamran S, Chen K Y and Chen L 2009 Phys. Rev. B 79 024106
|
[42] |
Söderlind P, Eriksson O, Wills J M and Boring A M 1993 Phys. Rev. B 48 5844
|
[43] |
Wei N, Jia T, Zhang X, Liu T, Zeng Z and Yang X Y 2014 AIP Adv. 4 057103
|
[44] |
Ikehata H, Nagasako N, Furuta T, Fukumoto A, Miwa K and Saito T 2004 Phys. Rev. B 70 174113
|
[45] |
Turchi P E A and Gonis A 2001 Phys. Rev. B 64 085112
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