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- W3175956044 abstract "Although the TM3Si silicides play an important role in transition metal silicides high-temperature materials, the hydrogenated mechanism of the cubic TM3Si is entirely unclear. To explore the hydrogenated mechanism, in this work, we apply the first-principles calculations to study the influence of hydrogen on the structural stability, mechanical and thermodynamic properties of TM3Si silicides. Based on the structural characteristic, four TM3Si silicides (Mo3Si, Nb3Si, Cr3Si and W3Si) and three hydrogen occupied models were considered. In particular, the influence of hydrogen on the stability, elastic properties, hardness, brittle-or-ductile behavior and Debye temperature of TM3Si was investigated. The result shows that the hydrogen is a thermodynamic stability in TM3Si because of the electronic interaction between hydrogen and TM3Si silicides. The thermodynamic stability of the hydrogenated TM3Si follows the order of Nb3Si<Cr3Si<Mo3Si<W3Si. Importantly, it is found that the hydrogen weakens the elastic properties and hardness of TM3Si because the introduction of hydrogen reduces the electronic interaction between TM atom and Si atom. On the contrary, the hydrogen improves the ductile behavior of TM3Si silicides. In addition, the hydrogen reduces the Debye temperature of TM3Si silicides." @default.
- W3175956044 created "2021-07-05" @default.
- W3175956044 creator A5056329584 @default.
- W3175956044 date "2021-08-01" @default.
- W3175956044 modified "2023-10-05" @default.
- W3175956044 title "Role of hydrogen on the structural stability, mechanical and thermodynamic properties of the cubic TM3Si silicides" @default.
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- W3175956044 doi "https://doi.org/10.1016/j.ijhydene.2021.06.038" @default.
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