Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

doi:10.1088/1674-1056/22/10/106109

Abstract Stability and diffusion of chromium (Cr) in vanadium (V), the interaction of Cr with vacancies, and the ideal mechanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test (FPCTT) shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable {110}<111> slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy (γ_cl) and simultaneously increase the unstable stacking fault energy (γ_us) in comparison with the ideal V case. The reduced ratio of γ_cl/γ_us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.

Keywords: vanadium chromium structure mechanical properties first-principles

Received: 20 January 2013
Revised: 23 May 2013
Accepted manuscript online:

PACS:	61.82.Bb
	62.20.-x	(Mechanical properties of solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51061130558) and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2011AM014).

Corresponding Authors: Liu Yue-Lin, Lü Guang-Hong
E-mail: liuyl@ytu.edu.cn;lgh@buaa.edu.cn

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Gui Li-Jiang (桂漓江), Liu Yue-Lin (刘悦林), Wang Wei-Tian (王伟田), Zhang Ying (张颖), Lü Guang-Hong (吕广宏), Yao Jun-En (姚骏恩) Effects of chromium on structure and mechanical properties of vanadium：A first-principles study 2013 Chin. Phys. B 22 106109

[1]	Wang C, Zhang Y M and Zhang Y M 2007 Chin. Phys. 16 1417
[2]	Yang X Y, Hu W Y, Yuan X J and Cai X H 2008 Chin. Phys. B 17 2633
[3]	Wang T, Jiang Y D, Yu H, Wu Z M and Zhao H N 2011 Chin. Phys. B 20 038101
[4]	Satou M, Abe K and Kayano H 1991 J. Nucl. Mater. 179-181 757
[5]	Rowcliffe A F, Zinkle S J and Hoelzer D T 2000 J. Nucl. Mater. 283-287 508
[6]	Kurtz R J and Hamilton M L 2000 J. Nucl. Mater. 283-287 628
[7]	Dyomina E V, Fenici P, Kolotov V P and Zucchetti M 1998 J. Nucl. Mater. 258-263 1784
[8]	Jones R H, Heinisch H L and McCarthy K A 1999 J. Nucl. Mater. 271-272 518
[9]	Taylor N P, Forty C B A, Petti D A and McCarthy K A 2000 J. Nucl. Mater. 283-287 28
[10]	Bloom E E, Conn R W, Davis J W, Gold R E, Little R, Schultz K R, Smith D L and Wiffen F W 1984 J. Nucl. Mater. 122 17
[11]	Smith D L 1985 Fus. Technol. 81 10
[12]	Kirillov I R, Danilov I V, Sidorenkov S I, Strebkov Y S, Mattas R F, Gohar Y, Hua T Q and Smith D L 1998 Fus. Eng. Des. 39-40 669
[13]	Gohar Y, Majumdar S and Smith D L 2000 Fus. Eng. Des. 49-50 551
[14]	Muroga T, Chen J M, Chernov V M, Fukumoto K, Hoelzer D T, Kurtz R J, Nagasaka T, Pint B A, Satou M, Suzuki A and Watanabe H 2007 J. Nucl. Mater. 367-370 780
[15]	Sato T, Okita T and Sekimura N 2002 J. Nucl. Mater. 307-311 385
[16]	Loomis B A, Smith D L and Garner F A 1991 J. Nucl. Mater. 179-181 771
[17]	Loomis B A and Smith D L 1992 J. Nucl. Mater. 191-194 84
[18]	Li X Q, Zhang C, Zhao J J and Johansson B 2011 Comput. Mater. Sci. 50 2727
[19]	Kresse G and Hafner J, 1993 Phys. Rev. B 47 558
[20]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[21]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[22]	Blochl P E 1994 Phys. Rev. B 50 17953
[23]	Kittel C 1996 Introduction to Solid State Physics, 7th edn. (New York: Wiley)
[24]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[25]	Willaime F 2003 J. Nucl. Mater. 323 205
[26]	Fu C C, Willaime F and Ordejon P 2004 Phys. Rev. Lett. 92 175503
[27]	Nagasako N, Jahnatek M, Asahi R and Hafne J 2010 Phys. Rev. B 81 094108
[28]	Harrod D L and Gold R E 1980 Int. Mater. Rev. 25 162
[29]	Rice J R 1992 J. Mech. Phys. Solids 40 239
[30]	Fu C L, 1990 J. Mater. Res. 5 971
[31]	Gong H R 2009 Intermetallics 17 562
[32]	Vitek V 1968 Phil. Mag. 18 773
[33]	Christian J W and Vitek V 1970 Rep. Prog. Phys. 33 307
[34]	Wei Y, Zhang Y, Zhou H B, Lu G H and Xu H B 2012 Intermetallics 22 41
[35]	Wei Y, Zhang Y, Lu G H and Xu H B 2012 Intermetallics 31 105
[36]	Pan F S, Luo S Q, Tang A T, Peng J and Lu Y 2011 Progress in Natural Science: Materials International 21 485
[37]	Loomis B A, Chung H M, Nowicki L J and Smith D L 1994 J. Nucl. Mater. 212-215 799

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Effects of chromium on structure and mechanical properties of vanadium：A first-principles study

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