Insight into the structures, melting points, and mechanical properties of NbSi₂ from first‐principles calculations

Studies are carried out on the equilibrium structural, mechanical properties, and melting points of NbSi 2 with four ground‐state crystal structures (C40, C11 b , C54, and C49) using first‐principles approach. By means of the calculated formation enthalpies and phonon dispersion, it is found that these NbSi 2 phases are thermodynamically and dynamically stable. C54‐NbSi 2 is uncovered to possess the lowest energy and formation enthalpy, implying...