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The influence of Cr-, Nb- and W-doping on the mechanical properties of C11b MoSi2 has been investigated using first-principles calculations. Firstly, the formation enthalpies of both C11b- and C40-structured MoSi2 with various doping concentrations are calculated and compared, revealing that the C11b structure can retain good structural stability at low doping concentrations of Cr, Nb or W up to ∼9...
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