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The effect of chemical bonding on the mechanical properties of high-temperature materials remains a big challenge. In this paper, the relationship between Si concentration and mechanical properties for Nb–Si compounds was investigated by first-principles calculations. One previously unreported crystal structure of Nb2Si with Ta2Si-type structure was predicted. The elastic properties, hardness and...
The effect of vacancy on mechanical properties of α-Nb5Si3 is systematically investigated by first-principles calculations. Four different mono vacancies in this alloy are considered in detail. The vacancy formation energy, formation enthalpy, elastic modulus, hardness, B/G ratio, thermodynamic properties and electronic structure of α-Nb5Si3 with different vacancies are discussed. The calculated vacancy...
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