First-principles calculations to investigate elastic properties, ideal tensile strength and electronic properties of TiSi, Ti5Si3 and Ti5Si4

In this work, the structural stability, elastic properties, ideal tensile strength directions, anisotropy, electronic properties of TiSi, Ti5Si3 and Ti(5)Si(4 )were investigated by the first-principles calculations within the density functional theory. The dynamical and thermodynamical data confirmed that TiSi, Ti5Si3 and Ti(5)Si(4 )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 con-structions and projections. Ti5Si3 displays the highest anisotropy among three silicides. The order of the tensile strengths is TiSi > Ti5Si3 > Ti(5)Si(4 )along the [001] and [100] directions, respectively. Moreover, the charge density differences and density of states of TiSi, Ti5Si3 and Ti(5)Si(4 )explain the physical mechanism of the structural stability and mechanical properties for TiSi, Ti5Si3 and Ti5Si4.

Automated summary

In this study, the structural stability, elastic properties, and mechanical properties of TiSi, Ti5Si3, and Ti(5)Si(4) were investigated using first-principles calculations. The results showed that these three silicides exhibit good structural stability and elastic anisotropy, with Ti5Si3 displaying the highest anisotropy and tensile strength.