Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

doi:10.1088/1674-1056/23/10/106107

Abstract We investigate the segregation behavior of alloying atoms (Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti) near Σ3 (111) [110] tilt symmetric grain boundary (GB) in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom's metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.

Keywords: grain boundary segregation strengthening and embrittling effect alloying atom first-principles calculations

Received: 07 November 2013
Revised: 04 April 2014
Accepted manuscript online:

PACS:	61.66.Dk	(Alloys )
	61.72.Mm	(Grain and twin boundaries)
	28.52.Fa	(Materials)

Fund: Project supported by the National Magnetic Confinement Fusion Program (Grant No. 2011GB108004), the National Natural Science Foundation of China (Grant Nos. 91026002 and 91126002), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant Nos. KJCX2-YW-N35 and XDA03010303), and by the Center for Computation Science, Hefei Institutes of Physical Sciences.

Corresponding Authors: Liu Chang-Song
E-mail: csliu@issp.ac.cn

About author: 61.66.Dk; 61.72.Mm; 28.52.Fa

Cite this article:

Li Zhi-Wu (李志武), Kong Xiang-Shan (孔祥山), Liu-Wei (刘伟), Liu Chang-Song (刘长松), Fang Qian-Feng (方前峰) Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects 2014 Chin. Phys. B 23 106107


[46]	Schmidt C, Ernst F, Finnis M W and Vitek V 1995 Phys. Rev. Lett. 75 2160

[47]	Grujicic M, Zhao H and Krasko G L 1997 Int. J. Refract. Met. Hard Mater. 15 341

[48]	Fuks D, Mundim K C, Liubich V and Dorfman S 1999 Surf. Sci. Rev. Lett. 6 705

[49]	Krasko G L 1993-1994 Int. J. Refract. Met. Hard Mater. 12 251

[50]	Dorfman S, Liubich V, Fuks D and Mundim K C 2001 J. Phys.: Condens. Matter 13 6719

[51]	Mikhailovskij I M, Sadanov E V, Mazilova T I, Dudka O V, Ksenofontov V A and Lugovska O I 2012 Mater. Lett. 70 60

[52]	Borovikov V, Tang X Z, Perez D, Bai X M, Uberuaga B P and Voter A F 2013 Nucl. Fusion 53 063001

[1]	van der Wiel W G, de Franceschi S, Elzerman J M, Fujisawa T, Tarucha S and Kouwenhoven L P 2002 Rev. Mod. Phys. 75 1

[53]	Lee H and Tomar V 2013 Comput. Mater. Sci. 77 131

[54]	Zhou Y M, He Y G, Lu A X and Wan Q 2009 Chin. Phys. B 18 3966

[2]	Walter S, Trauzettel B and Schmidt T L 2013 Phys. Rev. B 88 195425

[55]	Setyawan W and Kurtz R J 2012 Scripta Mater. 66 558

[3]	Illera S, Prades J D, Cirera A and Cornet A 2012 Europhys. Lett. 98 17003

[4]	Rinzan M, Jenkins G, Drew H D, Shafranjuk S and Barbara P 2012 Nano Lett 12 3097

[56]	Zhang L, Fu C C and Lu G H 2013 Phys. Rev. B 87 134107

[5]	Zheng X, Yan Y J and Ventra M D 2013 Phys. Rev. Lett. 111 086601

[57]	Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N and Lu G H 2010 Nucl. Fusion 50 025016

[6]	Dias da Silva L G G V, Vernek E, Ingersent K, Sandler N and Ulloa S E 2013 Phys. Rev. B 87 205313

[58]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558

[7]	Zhao L L, Zhao H K and Wang J 2012 Phys. Lett. A 376 1849

[8]	Lunde A M, López-Monís C, Vasiliadou I A, Bonilla L L and Platero G 2013 Phys. Rev. B 88 035317

[59]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169

[9]	Smit R H M, Noat Y, Untiedt C, Lang N D, van Hemert M C and van Ruitenbeek J M 2002 Nature 419 906

[60]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

[10]	Zhitenev N B, Meng H and Bao Z 2002 Phys. Rev. Lett. 88 226801

[61]	Kong X S, You Y W, Song C, Fang Q F, Chen J L, Luo G N and Liu C S 2012 J. Nucl. Mater. 430 270

[11]	Qiu X H, Nazin G V and Ho W 2004 Phys. Rev. Lett. 92 206102

[62]	Rasch K D, Siegel R W and Schultz H 1980 Philos. Mag. A 41 91

[63]	McLean D 1957 Grain Boundaries in Metals (London: Oxford University Press)

[64]	Bolt H, Barabash V, Krauss W, Linke J, Neu R, Suzuki S, Yoshida N and ASDEX Upgrade Team 2004 J. Nucl. Mater. 329-333 66

[12]	Steele G A, Hüttel A K, Witkamp B, Poot M, Meerwaldt H B, Kouwenhoven L P and van der Zant H S J 2009 Science 325 1103

[65]	Fukuzumi S, Yoshiie T, Satoh Y, Xu Q, Mori H and Kawai M 2005 J. Nucl. Mater. 343 308

[13]	Lassagne B, Tarakanov Y, Kinaret J, Garcia-Sanchez D and Bachtold A 2009 Science 325 1107

[66]	Rice J R and Wang J S 1989 Mater. Sci. Eng. 107 23

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Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

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