Abstract.
Combining molecular dynamics (MD) simulation with modified analytic embedded-atom method (MAEAM), the formation, migration and activation energies of the point defects for six-kind migration mechanisms in B2-type TaW alloy have been investigated. The results showed that the anti-site defects TaW and WTa were easier to form than Ta and W vacancies owing to their lower formation energies. Comparing the migration and activation energies needed for six-kind migration mechanisms of a Ta (or W) vacancy, we found that one nearest-neighbour jump (1NNJ) was the most favourable because of its lowest migration and activation energies, but it would lead to a disorder in the alloy. One next-nearest-neighbour jump (1NNNJ) and one third-nearest-neighbour jump (1TNNJ) could maintain the ordered property of the alloy but required higher migration and activation energies. So the 1NNNJ and 1TNNJ should be replaced by straight [100] six nearest-neighbor cyclic jumps (S[100]6NNCJ) (especially) or bent [100] six nearest-neighbour cyclic jumps (B[100]6NNCJ) and [110] six nearest-neighbor cyclic jumps ([110]6NNCJ), respectively.
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References
Y J Liu, Y Ge, D Yu, T Y Pan and L J Zhang, J. Alloy Compounds 470, 176 (2009)
S Mrowec and Z Grzesik, J. Phys. Chem. Solids 65, 1651 (2004)
C Ratsch, A Zangwill, P Smilauer and D D Vedensky, Phys. Rev. Lett. 72, 3194 (1994)
M S Daw and M I Baskes, Phys. Rev. B29, 6443 (1984)
M Menon, E Richter, A Mavrandonakis, G Froudakis and A N Andriotis, Phys. Rev. B69, 115322 (2004)
V Blum and A Zunger, Phys. Rev. B69, 020103 (2004)
Y C Ma, P O Lehtinen, A S Foster and R M Nieminen, Phys. Rev. B72, 085451 (2005)
F C Zhang, Z Y Zhang, W H Zhang, J F Yan and J N Yun, Chin. Phys. Lett. 26, 016105 (2009)
Y J Cho, C H Kim, H S Kim, J Park, H C Choi, H J Shin, G H Gao and H S Kang, Chem. Mater. 21, 136 (2009)
B Baumeier, P Krüger and J Pollmann, Phys. Rev. B76, 085407 (2007)
I J Wu and G Y Guo, Phys. Rev. B76, 035343 (2007)
C Jiang, C Wolverton, Jorge Sofo, L Q Chen and Z K Liu, Phys. Rev. B69, 214202 (2004)
C Bercegeay, G Jomard and S Bernard, Phys. Rev. B77, 104203 (2008)
P E A Turchi, A Gonis, V Drchal and J Kudrnovský, Phys. Rev. B64, 085112 (2001)
B W Zhang and Y F Ouyang, Phys. Rev. B48, 3022 (1993)
B W Zhang, Y F Ouyang, S Z Liao and Z P Jin, Physica B262, 218 (1999)
W Y Hu, B W Zhang, S Z Liao and B Y Huang, J. Alloy Compounds 287, 159 (1999)
Y Xie and J M Zhang, Can. J. Phys. 86, 801 (2008)
J M Zhang, X M Wei and H Xin, Appl. Surf. Sci. 243, 1 (2005)
J M Zhang, Y Yang, K W Xu and V Ji, Can. J. Phys. 86, 935 (2008)
J M Zhang, X L Song, X J Zhang, K W Xu and V Ji, Surf. Sci. 600, 1277 (2006)
J M Zhang, G X Chen and K W Xu, Physica B390, 320 (2007)
G X Chen, J M Zhang and K W Xu, J. Alloy Compounds 430, 102 (2007)
H R Gong, L T Kong, W S Lai and B X Liu, Phys. Rev. B66, 104204 (2002)
E A Brandes, Smithells metals reference book, 6th edn (Butterworths, London, 1983)
R A Johnson, Phys. Rev. B39, 12554 (1989)
M I Pascuet, R C Pasianot and A M Monti, J. Mol. Catal. A167, 165 (2001)
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LIN, ZL., ZHANG, JM., ZHANG, Y. et al. Atomistic simulation of the point defects in TaW ordered alloy. Pramana - J Phys 76, 127–138 (2011). https://doi.org/10.1007/s12043-011-0005-7
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DOI: https://doi.org/10.1007/s12043-011-0005-7