Abstract
In this work, the structural stability, elastic properties, ideal tensile strength directions, anisotropy, electronic properties of TiSi, Ti5Si3 and Ti5Si4 were investigated by the first-principles calculations within the density functional theory. The dynamical and thermodynamical data confirmed that TiSi, Ti5Si3 and Ti5Si4 displayed the structural stability. The elastic modulus, Poisson's ratio and hardness were calculated based on the single crystal elastic constants. Estimation of elastic anisotropy was carried out by elastic anisotropy index, surface constructions and projections. Ti5Si3 displays the highest anisotropy among three silicides. The order of the tensile strengths is TiSi > Ti5Si3 > Ti5Si4 along the [001] and [100] directions, respectively. Moreover, the charge density differences and density of states of TiSi, Ti5Si3 and Ti5Si4 explain the physical mechanism of the structural stability and mechanical properties for TiSi, Ti5Si3 and Ti5Si4.
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