Abstract
The outstanding physical properties make TM5Si4 silicides become the potential silicon-based transition-metal ultrahigh-temperature materials. In present work, we adopt the first-principles scheme to explore the structural stability, mechanical properties and explain the hydrogenated mechanism of Ti5Si4, Zr5Si4 and Hf5Si4 using the electronic structures. And the investigation increases the theoretical support for the developments and applications of TM5Si4 silicides. Three hydrogenated models have shown that the hydrogen displays the stability for hydrogenated TM5Si4 compounds. Furthermore, the introduction of hydrogen occupation has weakened the elastic properties of TM5Si4. The metallic property of TM5Si4 and three hydrogenated models was confirmed by the electronic structures. The localized hybridization between hydrogen and TM5Si4 confirm the hydrogenated structural stability.
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