Quantum mechanics

Anisotropy

Thermodynamics

Enthalpy

Materials science

Physics

Journal of the American Ceramic Society

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 that it is expected to be the most favorite structure for NbSi 2 . The results of the calculated elastic constants reveal that four NbSi 2 phases are mechanically stable. We further find that the mechanical properties of C54‐NbSi 2 are superior to those of the other NbSi 2 phases. The melting points of these NbSi 2 phases are calculated to examine their thermal stability. The elastic anisotropy is calculated and discussed using three patterns. The results prove that C54‐ and C40‐NbSi 2 have good elastic isotropy, as confirmed by the given three‐dimensional plots of el...

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

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