Skip to main content Accessibility help

First-principles investigation on environmental embrittlement of TiAl

  • Y. Liu (a1), K. Y. (a1), J. H. Zhang (a1), G. Lu (a1) and Z. Q. Hu (a1)...


To investigate the hydrogen embrittlement and Mn ductilization effects in TiAl, the electronic structures of pure, H-doped, Mn-doped, and Mn, H-codoped TiAl have been studied by the first-principles discrete variational Xa calculations. Local environmental total bond order (LTBO), which is developed for the description of the cohesive properties in a local atom environment involving impurities, should be regarded as a new microscopic criterion for embrittlement. The larger LTBO presents the stronger cohesion and the better ductility of the system. Our results show that H obviously decreases LTBO while Mn increases it, which suggests H as an embrittler while Mn as a ductilizer. It is of key importance to understand hydrogen embrittlement in which hydrogen causes the weakening of its surrounding metal-metal bonds.



Hide All
1.Huang, S.C. and Chesnutt, J. C., in Intermetallic Compounds, edited by Westbrook, J.H. and Fleischer, R. L. (Wiley, New York, 1994), Vol. 2, p. 73.
2.Kawabata, T., Kanai, T., and Izumi, O., Acta Metall. 33, 1355 (1985).
3.Hug, G., Loiseau, A., and Lasalmonie, A., Philos. Mag. A 54, 47 (1986).
4.Hug, G., Loiseau, A., and Veyssière, P., Philos. Mag. A 57, 499 (1988).
5.Hug, G. and Veyssière, P., in Int. Symp. on ElectronicMicroscopy in Plasticity and Fracture Research of Materials (Dresden, October 1989).
6.Court, S.A., Vasudevan, V.K., and Fraser, H. L., Philos. Mag. A 61, 141 (1990).
7.Greenberg, B.A. and Gornostirev, Yu. N., Scripta Metall. 22, 853 (1988).
8.Greenberg, B.A., Anisimov, V. I., Gornostirev, Yu.N., and Taluts, G.G., Scripta Metall. 22, 859 (1988).
9.Anisimov, V. I., Ganin, G.V., Galakhov, V. R., and Kurmayev, E. Z., Phys. Met. Metall. 63, 192 (1987).
10.Chubb, S.R., Papaconstantopoulous, D.A., and Klein, B.M., Phys. Rev. B 38, 12120 (1988).
11.Morinaga, M., Saito, J., Yukawa, N., and Adachi, H., Acta Metall. 38, 25 (1990).
12.Fu, C. L. and Yoo, M.H., Philos. Mag. Lett. 62, 159 (1990).
13.Woodward, C., MacLaren, J.M., and Rao, S., J. Mater. Res. 7, 1735 (1992).
14.Song, Y., Tang, S. P., Xu, J.H., Mryasov, O.N., Freeman, A. J., Woodward, C., and Dimiduk, D.M., Philos. Mag. B 70, 987 (1994).
15.Nakamura, M., Hashimoto, K., and Tsujimoto, T., J. Mater. Res. 8, 68 (1993).
16.Averill, F.W. and Ellis, D. E., J. Chem. Phys. 59, 6412 (1973).
17.Ellis, D. E., Benesh, G.A., and Byrom, E., Phys. Rev. B 20, 1198 (1979).
18.Delley, B., Ellis, D. E., and Freeman, A. J., Phys. Rev. B 27, 2132 (1983).
19.Press, M.R. and Ellis, D. E., Phys. Rev. B 35, 4438 (1987).
20.von Barth, U. and Hedin, L., J. Phys. C 5, 1629 (1972).
21.Mulliken, R. S., J. Chem. Phys. 23, 1833, 1841, 2338, and 2343 (1955).
22.Brandes, E.A. (editor), Smithells Metals Reference Book, 6th ed., edited by Brandes, E.A. (Butterworths, London, 1983).
23.Huang, S.C. and Hall, E. L., Metall. Trans. 22A, 2619 (1991).
24.Huang, S.C. and Hall, E. L., Acta Metall. Mater. 39, 1053 (1991).
25.Jund, P., Zhong, W., and Tomanek, D., Phys. Rev. B 51, 9569 (1995).
26.Eberhart, M. E., Latanision, R.M., and Johnson, K.H., Acta Metall. 33, 1769 (1985).
27.Eberhart, M. E., Johnson, K.H., Messmer, R. P., and Briant, C. L., Atomistics of Fracture, edited by Latanision, R.M. and Pickens, J. R. (Plenum, New York, 1983), p. 255.
28.Liu, Y., Chen, K.Y., Zhang, J.H., Hu, Z.Q., Lu, G., and Kioussis, N., J. Phys.: Condens. Matter 9, 9829 (1997).
29.Stoloff, N. S. and Johnston, T. L., Acta Metall. 11, 251 (1963)
30.Westwood, A.R.C., Preece, C.M., and Kamdar, M.H., Trans. ASM 60, 723 (1967).
31.Westwood, A.R.C. and Kamdar, M.H., Philos. Mag. 8, 804 (1963).
32.Lynch, S. P., J. Mater. Sci. 21, 692 (1986).
33.Beachem, C.D., Metall. Trans. 3, 437 (1972).
34.Tabata, T. and Birnbaum, H.K., Scripta Metall. 18, 231 (1984).
35.Bond, G.M., Robertson, I.M., and Birnbaum, H.K., Acta Metall 35, 2289 (1987).
36.Vogelsang, L.B. and Schijve, J., Fat. Engine. Mater. Struct. 3, 85 (1980).
37.Briant, C. L. and Messmer, R. P., Philos. Mag. B 42, 569 (1980).
38.Messmer, R. P. and Briant, C. L., Acta Metall. 30, 457 (1982).
39.Briant, C. L. and Messmer, R. P., Acta Metall. 30, 1811 (1982).
40.Wu, R., Freeman, A. J., and Olson, G. B., Science 265, 376 (1994).
41.Liu, Y., Chen, K.Y., Lu, G., Zhang, J.H., and Hu, Z.Q., Acta Mater. 45, 1837 (1997).

First-principles investigation on environmental embrittlement of TiAl

  • Y. Liu (a1), K. Y. (a1), J. H. Zhang (a1), G. Lu (a1) and Z. Q. Hu (a1)...


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed