Helium Diffusion in Tungsten Studied by Molecular Dynamics Method

Xiao Lin Shu; Peng Tao

doi:10.4028/www.scientific.net/MSF.789.543

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HomeMaterials Science ForumMaterials Science Forum Vol. 789Helium Diffusion in Tungsten Studied by Molecular...

Helium Diffusion in Tungsten Studied by Molecular Dynamics Method

Abstract:

The interstitial helium (He) atom diffusion in tungsten (W) was studied by the Molecular Dynamics Simulation with the drag method, the Nudged Elastic Band method (NEB) and the mean square displacement (MSD) method. The diffusion barriers and the possible microscopic diffusion path were calculated by the drag method. It has the characteristics of simple, intuitive, and occupies less computer resources, but can't get the diffusion equation. The NEB method is more reasonable than the drag method to calculate the diffusion barriers, and determine the diffusion path which, but the former spends more computer resources than the latter, and it also can't get the diffusion equation. The diffusion equation is obtained by MSD method, including the diffusion per-factor and diffusion barriers. It is suggested that the mechanism of He diffusion changes with difference temperature, which spends the most computer resources among the three methods.

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Periodical:

Materials Science Forum (Volume 789)

Pages:

543-548

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.789.543

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Online since:

April 2014

Authors:

Xiao Lin Shu*, Peng Tao

Keywords:

Diffusion, Drag Method, Mean Square Displacement, NEB Method

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References

[1] D. Nishijima, M.Y.Ye, N. Ohno, S. Takamura, J. Nucl. Mater., 329-333 (2004) 1029.

Google Scholar

[2] S. Kajita, S. Takamura, N. Ohno, D. Nishijima, H. Iwakiri, N. Yoshida, Nucl. Fusion 47 (2007) 1358.

DOI: 10.1088/0029-5515/47/9/038

Google Scholar

[3] W.-Y Li, Y. Zhang, H.-B. Zhou, S. Jin, G.-H. Lu, Nucl. Instr. Meth. in Phys. Res. B, 269 (2011) 1731.

Google Scholar

[4] H.-B. Zhou, Y.-L. Liu, S. Jin, Y. Zhang, G.-H. Lu, G.-N. Luo, Nucl. Fusion 50 (2010) 025016.

Google Scholar

[5] Y.-L. Liu, Y. Zhang, H.-B. Zhou, G.-H. Lu, F. Liu, and G.-N. Lou, Physical Review B 79, (2009) 172103

Google Scholar

[6] X.-C. Li, F. Gao and G.-H. Lu, Nucl. Instr. Meth. in Phys. Res. B, 267 (2009) 3199

Google Scholar

[7] Y.-L. Liu, H.-B. Zhou, Y. Zhang, S. Jin, G.-H. Lu, Nucl. Instr. Meth. in Phys. Res. B, 267 (2009) 3193

Google Scholar

[8] D. Nishijima, H. Iwakiri, K. Amano, M.Y. Ye, N. Ohno, K. Tokunaga, et al., Nucl. Fusion 45 (2005) 669.

Google Scholar

[9] H.-B. Zhou, Y.-L. Liu, S. Jin, Y. Zhang, G. –N. Luo and G.-H. Lu, Nucl. Fusion 50 (2010) 115010.

Google Scholar

[10] Q. Xu, N. Yoshida, T. Yoshiie , J. Nucl. Mater., 367-370 (2007) 806.

Google Scholar

[11] T. Ono, T. Kawamura, T. Kenmotsu, Y. Yamamura, J. Nucl. Mater., 290-293 (2001) 140.

Google Scholar

[12] S. Becquart, C. Domain, U. Sarkar, A. DeBacker, M. Hou, J. Nucl. Mater., 403 (2010) 75.

Google Scholar

[13] G. Henkelman, B. P. Uberuaga, H. Jonsson, J. Chem. Phys. 113 (2000) 9901; J. Chem. Phys. 113 (2000) 9978.

Google Scholar

[14] X.-C. Li, X.-L. Shu, Y.-N. Liu, Y. Yu, F. Gao, G.-H. Lu, J. Nucl. Mater., 426 (2012) 31.

Google Scholar

[15] Xiaolin Shu, Peng Tao , Xiaochun Li, Yi Yu, et. al. Nucl. Instr. Meth. in Phys. Res. B, 313 (2013)

Google Scholar

[16] J. Amino, D. N. Seidman, J. Appl. Phys. 56 (1984)983.

Google Scholar

[17] C. S. Becquart, C. Domain, Phys. Rev. Lett. 97 (2006) 196402.

Google Scholar