First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W

doi:10.1088/1674-1056/21/12/126103

Abstract The diffusion behaviours of hydrogen (H), deuterium (D), and tritium (T) from W(110) surface into bulk and in bulk W are investigated using a first-principles calculations combined with simplified models. The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface, along with a much reduced barrier of 0.06 eV for the reverse diffusion process. After H enters into the bulk, its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener, the diffusion pre-exponential factor of H is calculated to be 1.57×10^-7 m²·s^-1, and it is quantitatively in agreement with experimental value of 4.1×10^-7 m²·s^-1. Subsequently, according to mass dependence (√1/m ) of H isotope effect, the diffusion pre-exponential factors of D and T are estimated to be 1.11×10^-7 m²·s^-1 and 0.91×10^-7 m²·s^-1, respectively.

Keywords: W hydrogen isotopes diffusion

Received: 15 March 2012
Revised: 10 June 2012
Accepted manuscript online:

PACS:	61.80.Az	(Theory and models of radiation effects)
	67.63.-r	(Hydrogen and isotopes)
	66.30.-h	(Diffusion in solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

Corresponding Authors: Liu Yue-Lin
E-mail: liuyl@ytu.edu.cn

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Liu Yue-Lin (刘悦林), Lu Wei (芦苇), Gao An-Yuan (高安远), Gui Li-Jiang (桂漓江), Zhang Ying (张颖) First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W 2012 Chin. Phys. B 21 126103

[1]	Liu X Y, Wang C Y, Tang Y J, Sun W G and Wu W D 2010 Chin. Phys. B 19 036103
[2]	Ruan W, Xie A D, Yu X G and Wu D L 2011 Chin. Phys. B 20 043104
[3]	Liu Y L, Zhang Y, Luo G N and Lu G H 2009 J. Nucl. Mater. 390-391 1032
[4]	Liu X C, Shu X, Liu Y N, Yu Y, Gao F and Lu G H 2012 J. Nucl. Mater. 426 31
[5]	Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N and Lu G H 2010 Nucl. Fusion 50 115010
[6]	Luo G N, Umstadter K, Shu W M, Wampler W and Lu G H 2009 Nucl. Instrum. Methods Phys. Res. B 267 3041
[7]	Condon J B and Schober T J 1993 J. Nucl. Mater. 207 1
[8]	Causey R A, Wilson K, Venhaus T and Wampler W R 1999 J. Nucl. Mater. 266-269 467
[9]	Luo G N, Shu W M and Nishi M 2005 J. Nucl. Mater. 347 111
[10]	Yang Z, Yang Y M, Lu G H and Luo G N 2009 J. Nucl. Mater. 390 136
[11]	Liu Y L, Jin S and Zhang Y 2012 Chin. Phys. B 21 016105
[12]	Liu X C, Shu X, Liu Y N, Gao F and Lu G H 2011 J. Nucl. Mater. 408 12
[13]	Liu X C, Gao F and Lu G H 2011 Nucl. Instrum. Methods Phys. Res., Sect. B 267 3199
[14]	Yang Z, Xu Q, Liao J, Lu G H and Luo G N 2009 Nucl. Instrum. Methods Phys. Res. B 267 3144
[15]	Moore G E and Unterwald F C 1964 J. Chem. Phys. 40 2639
[16]	Ryabchikov L N 1964 Ukr. Fiz. Zh. 9 293
[17]	Frauenfelder R 1969 J. Vac. Sci. Technol. 6 388
[18]	Zakharov A P, Sharapov V M and Evko E I 1973 Fiz. Khim. Mekh. 9 29
[19]	Benamati G, Serra E and Wu C H 2000 J. Nucl. Mater. 283-287 1033
[20]	Macrander A T and Seidman D N 1984 J. Appl. Phys. 56 1623
[21]	Panitz J A 1977 J. Vac. Sci. Technol. 14 502
[22]	Wert C and Zener C 1949 Phys. Rev. 76 1169
[23]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[24]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[25]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[26]	Blochl P E 1994 Phys. Rev. B 50 17953
[27]	Lassner E and Schubert W D 1999 Tungsten: Properties, Chemistry, Technology of the Element, Alloys, and Chemical Compounds (New York: Kluwer Academic)
[28]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[29]	Kittel C 1996 Introduction to Solid State Physics 7th edn. (New York: Wiley)
[30]	Huber K P 1979 American Institute of Physics Handbook (New York: McGraw-Hill)
[31]	Jonsson H, Mills G and Jacobsen K W 1998 Classical and Quantum Dynamics in Condensed Phase Simulations (New Jersey/London: World Scientific) p. 385
[32]	Herlt H J and Bauer E 1986 Surf. Sci. 175 336
[33]	Kwak K W, Chou M Y and Troullier N 1996 Phys. Rev. B 53 13735
[34]	Willaime F 2003 J. Nucl. Mater. 323 205
[35]	Flynn C P and Stoneham A M 1970 Phys. Rev. B 1 3966
[36]	Fukai Y 1993 The Metal-Hydrogen System (Berlin: Springer)
[37]	Grabert H and Schober H R 1997 in Hydrogen in Metals III ed. H. Wipf (Berlin: Springer) p. 5
[38]	Yamashita J and Kurosawa T 1958 J. Phys. Chem. Solids 5 34
[39]	Holstein T 1959 Ann. Phys. 8 325

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First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W

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