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Hydrogen embrittlement of C40 transition-metal disilicides

Published online by Cambridge University Press:  20 June 2019

Yong Pan Open the ORCID record for Yong Pan [Opens in a new window]  and
Delin Pu
Yong Pan*
Affiliation:
School of Materials Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China
Delin Pu
Affiliation:
School of Materials Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

The improvement of hydrogen embrittlement (HE) is a key problem for transition-metal silicides. Although C40 TMSi2 disilicides are attracted candidates for ultrahigh-temperature applications, the HE mechanism of TMSi2 is unclear. Importantly, the role of hydrogen on the structural configuration, elastic modulus, and hardness of TMSi2 is entirely unknown. To reveal the HE, we study the role of hydrogen in TMSi2 (TM = Nb, Mo, and W) based on the first-principles calculations. Four H-doped sites are considered in detail. The calculated results show that hydrogen is favorable to occupy the octahedral interstitial site because the C40 TMSi2 layered structure is favorable to absorb hydrogen. H-doping results in lattice expansion of c-axis compared with the a-axis and b-axis. H-doping obviously reduces the elastic modulus and hardness of TMSi2 due to the interaction between hydrogen and TMSi2. In addition, H-doping changes the electronic properties of MoSi2 and WSi2.

Keywords

elastic propertiesembrittlementhardness
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 18 , 30 September 2019 , pp. 3163 - 3172
Copyright
Copyright © Materials Research Society 2019 

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