Investigation of the structural stability, mechanical, and thermodynamic properties of Hf5BSi3 silicide with vacancies defects

Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM2Si2Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

“…Moreover, the value of bonded electrons at Fermi level is of great significance for analyzing the phase stability of the compounds. [ 24 ] The shape of the total density of states curve at the Fermi level is similar to TM‐d curve of the partial density of states for ternary compounds. Table 1 and Figure 4 show that the phase stability of binary silicides is lower than that of ternary silicides, which indicates that the TM‐d states increases the structural stability of these compounds.…”

“…The thermodynamical stability depends on formation enthalpy (Δ H ) with the following formula: [ 24 ] …”

“…[ 20, 21 ] In this work, the phonon dispersions are performed using the finite displacement method with Phonon code. [ 22–24 ]…”

“…The thermodynamical stability depends on formation enthalpy (ΔH) with the following formula: [24] ΔH ¼…”

“…[20,21] In this work, the phonon dispersions are performed using the finite displacement method with Phonon code. [22][23][24] 3 | RESULTS AND DISCUSSION crystallize in the tetragonal structure with I4/mmm (no. 139) space group.…”