caa a22 4500 388021594 CHVBK 20180307124926.0 cr unu---uuuuu 161130e199802 xx s 000 0 eng 10.1557/JMR.1998.0040 doi S0884291400042771 pii (NATIONALLICENCE)cambridge-10.1557/JMR.1998.0040 First-principles investigation on environmental embrittlement of TiAl [Elektronische Daten] 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. Copyright © Materials Research Society 1998 Liu Y. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China Y. K. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China Zhang J. H. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China Lu G. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China Hu Z. Q. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China Journal of Materials Research Cambridge University Press 13/2(1998-02), 290-301 0884-2914 13:2<290 1998 13 JMR https://doi.org/10.1557/JMR.1998.0040 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1557/JMR.1998.0040 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Y. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China NATIONALLICENCE 700 1- Y K. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China NATIONALLICENCE 700 1- Zhang J. H. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China NATIONALLICENCE 700 1- Lu G. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China NATIONALLICENCE 700 1- Hu Z. Q. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang 110015, People's Republic of China NATIONALLICENCE 773 0- Journal of Materials Research Cambridge University Press 13/2(1998-02), 290-301 0884-2914 13:2<290 1998 13 JMR CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-cambridge