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• W4318823161 endingPage "e00792" @default.
• W4318823161 startingPage "e00792" @default.
• W4318823161 abstract "A comparative study on the structural, mechanical and electronic properties was carried out for orthorhombic Nb2X4Si5 (X = V, Nb, Ta, Cr, Mo, W) intermetallic compounds using first-principles calculations. Our computed structural parameters are excellent consistent with the experimental data. The obtained elastic constants of Nb2X4Si5 (X = V, Nb, Ta, Cr, Mo, W) compounds have been analyzed in detail for the first time, indicating that these ternary compounds are mechanically stable. The obtained formation enthalpies show that these compounds are thermodynamically stable. Nb2Cr4Si5 compound behaves in a brittle manner, while other compounds exhibit ductile nature. With stronger ductility and lower hardness, meanwhile, Nb2W4Si5 has more obvious elastic anisotropy than that of other compounds. Nb2Cr4Si5 possesses the highest Debye temperature and the best thermal conductivity. The band structures and DOS of Nb2X4Si5 (X = V, Nb, Ta, Cr, Mo, W) compounds have been calculated and analyzed, showing that they have mixtures of covalent and metallic characters." @default.
• W4318823161 created "2023-02-02" @default.
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• W4318823161 date "2023-06-01" @default.
• W4318823161 modified "2023-09-30" @default.
• W4318823161 title "Structural, mechanical and electronic properties of orthorhombic Nb2X4Si5 (X=V, Nb, Ta, Cr, Mo, W) compounds from first-principles calculations" @default.
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• W4318823161 doi "https://doi.org/10.1016/j.cocom.2023.e00792" @default.
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