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Insight into the new phase, electronic and mechanical properties of TMCrSi ternary silicides from first-principles calculations

Abstract

Transition metal silicides (TMSis) are attractive advanced functional materials due to the low electronic resistivity, high melting-point, excellent mechanical properties and thermal stability etc. However, the overall performances of binary silicides are still difficult to meet the multiple requirements of many applications. To solve those key problems, ternary silicide is a good path to adjust the balance between the overall performances because metallic bond plays a key role in electronic properties, TM-Si bond enhances the strength and alloying element (Cr) can effectively improve the oxidation and corrosion resistances. Therefore, we report the results of electronic, mechanical and thermodynamic properties of the stable TMCrSi ternary silicides by using the first-principles calculations. Firstly, we find that TMCrSi is a dynamical stability based on the phonon dispersion curves. Secondly, those ternary silicides exhibit better electronic properties because of the formation of TM-Cr metallic bond. Importantly, those ternary silicides not only show high strength but also have better ductility. Additionally, the Debye temperature and heat capacity of TMCrSi are discussed. Finally, our work proposes that TMCrSi ternary silicides are promising functional materials, which are regarded as the potential aerospace, microelectronic and energy storage systems.

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Publication details

The article was received on 10 Mar 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8CP01579A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Insight into the new phase, electronic and mechanical properties of TMCrSi ternary silicides from first-principles calculations

    Y. Pan, W. M. Guan and Y. Q. Li, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01579A

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