Interaction between impurity nitrogen and tungsten: a first-principles investigation

doi:10.1088/1674-1056/21/1/016105

Abstract We investigate the stability, diffusion, and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method, and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site. A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV. The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10^-7exp (-0.72/kT). The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts' law. The concentration of the nitrogen impurity is found to be 4.82×10^-16 Å^-3 at a temperature of 600 K and a pressure of 1 Pa. A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site. There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV. We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten.

Keywords: tungsten nitrogen diffusion first-principles

Received: 05 May 2011
Revised: 21 July 2011
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	66.30.J-	(Diffusion of impurities ?)
	64.75.Bc	(Solubility)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 50871009 and 51101135) and the National Magnetic Confinement Fusion Program, China (Grant No. 2009GB106003).

Cite this article:

Liu Yue-Lin(刘悦林), Jin Shuo(金硕), and Zhang Ying(张颖) Interaction between impurity nitrogen and tungsten: a first-principles investigation 2012 Chin. Phys. B 21 016105

[1]	Domain C, Becquart C S and Foct J 2004 Phys. Rev. B 69 144112
[2]	Little E A and Harries D R 1970 Met. Sci. J. 4 188
[3]	Rubel M, Philipps V, Marot L, Petersson P, Pospieszczyk A and Schweer B 2010 J. Nucl. Mater. 415 5225
[4]	Liu Y L, Zhou H B, Jin S, Zhang Y and Lu G H 2010 Chin. Phys. Lett. 27 127101
[5]	Wang X L, Xu Y and Zeng Z 2009 Acta Phys. Sin. 58 72 (in Chinese)
[6]	Li X C, Shu X, Liu Y N, Gao F and Lu G H 2011 J. Nucl. Mater. 408 12
[7]	Little E A 1976 Int. Met. Rev. 204 25
[8]	Ruban A V, Baykov V I, Johansson B, Dmitriev V V and Blanter M S 2010 Phys. Rev. B 82 134110
[9]	Felton S, Cann B L, Edmonds A M, Liggins S, Cruddace R J, Newton M E, Fisher D and Baker J M 2009 J. Phys.: Condens. Matter 21 364212
[10]	Cruz M M, Silva R C, Franco N and Godinho M 2009 J. Phys.: Condens. Matter 21 206002
[11]	Yamanaka S, Kashiwara Y, Sugiyama H and Katsura M 1997 J. Nucl. Mater. 247 244
[12]	Hautala M, Anttila A and Hirvonen J 1982 J. Nucl. Mater. 105 172
[13]	Kainuma T, Iwao N, Suzuki T and Watanabe R 1979 J. Nucl. Mater. 80 339
[14]	Filius H A and van Veen A 1987 J. Nucl. Mater. 144 1
[15]	Choi D and Kumta P N 2007 J. Am. Ceram. Soc. 90 3113
[16]	Toth L E 1971 Transition Metal Carbides and Nitrides (New York: Academic Press) Vol. 7
[17]	Jhi S H, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132
[18]	Liu F, Qin Z X, Xu F J, Zhao S, Kang X N, Shen B and Zhang G Y 2011 Chin. Phys. B 20 67303
[19]	Wang H, Li Q, Li Y, Xu Y, Cui T, Oganov A R and Ma Y 2009 Phys. Rev. B 79 132109
[20]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[21]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[22]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[23]	Blochl P E 1994 Phys. Rev. B 50 17953
[24]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[25]	Kittel C 1996 Introduction to Solid State Physics (New York: Wiley) 7th ed.
[26]	Rosato V 1989 Acta Metall. 37 2759
[27]	Williamson G K and Smallmann R E 1953 Acta Crystallogr. 6 361
[28]	Puska M J, Nieminen R M and Manninen M 1981 Phys. Rev. B 24 3037
[29]	Norskov J K 1982 Phys. Rev. B 26 2875
[30]	Liu Y L, Zhang Y, Zhou H B, Liu F, Luo G N and Lu G H 2009 Phys. Rev. B 79 172103
[31]	Wert C and Zener C 1949 Phys. Rev. 76 1169

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Interaction between impurity nitrogen and tungsten: a first-principles investigation

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