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Hydrogen embrittlement of C40 transition-metal disilicides

  • Novel Synthesis and Processing of Metals
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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.

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Acknowledgments

This work is supported by the Sichuan Provincial College’s Sate Key Laboratory of Oil and Gas Reservoir Project (X151518KCL26) and the National Natural Science Foundation of China (No. 51274170). We acknowledge the help from Lady Yun Zheng and Runxi Pan.

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  1. School of Materials Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, China

    Yong Pan & Delin Pu

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  1. Yong Pan
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Correspondence to Yong Pan.

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Pan, Y., Pu, D. Hydrogen embrittlement of C40 transition-metal disilicides. Journal of Materials Research 34, 3163–3172 (2019). https://doi.org/10.1557/jmr.2019.199

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