Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics

We have employed thermodynamics and first-principles density-functional calculations to investigate the structural stability and mechanical properties of fifty-six quinary high-entropy metal carbides composed of carbon and Groups IVB, VB, and VIB refractory transition metals, Ti, Zr, Hf, V, Nb, Ta, Mo, and W, thirty-eight of which have not yet been synthesized. To determine the stability of the quinary high-entropy metal carbides, we have constructed a three-dimensional phase diagram in terms of the average melting point, mixing enthalpy, mixing entropy, and lattice size difference, from which we predict that it is feasible to synthesize 38 new high-entropy metal carbides. We have further found that all the 56 metal carbides would have unique mechanical properties of high hardness and high fracture toughness. In addition, our study suggests that the brittleness of high-entropy metal carbides steadily decreases with the increase of the valence electron concentration.

Automated summary

Thermodynamics and first-principles calculations were used to investigate the structural stability and mechanical properties of fifty-six quinary high-entropy metal carbides, predicting the synthesis of thirty-eight new compounds. All the metal carbides were found to possess unique mechanical properties of high hardness and high fracture toughness, with the brittleness decreasing as the valence electron concentration increases.