Abstract:Herein, first‐principles calculations with density functional theory are used to investigate the structural, mechanical, and electronic properties of Fe–Si–Ti alloys, aiming to study the effects of Si and Fe in titanium alloys. The calculated lattice parameters are in good agreement with previous data. Alloying with Si/Fe can produce more brittle/ductile materials, due to the weaker/stronger metallic bonds. Furthermore, the effect of alloying with Si and Fe on the anisotropic properties is negligible. The incr… Show more
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