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First-principles investigation on environmental embrittlement of TiAl

Published online by Cambridge University Press:  31 January 2011

Y. Liu ,
K. Y. ,
J. H. Zhang ,
G. Lu  and
Z. Q. Hu
Y. Liu
Affiliation:
State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China
K. Y.
Affiliation:
State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China
J. H. Zhang
Affiliation:
State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China
G. Lu
Affiliation:
State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China
Z. Q. Hu
Affiliation:
State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China
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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.

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Articles
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Journal of Materials Research , Volume 13 , Issue 2 , February 1998 , pp. 290 - 301
Copyright
Copyright © Materials Research Society 1998

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