Young's modulus prediction model for metal carbides based on first-principles calculations

The stability of metal carbides is calculated and the mechanical properties of stable metal carbides are presented. Primitive volume (V), electronegativity (& delta;) and number of valence electrons (N) of the metal element are chosen to predict Young's modulus (E) of polycrystalline metal carbides. A prediction equation is established (E = 982.822V-0.263 & delta;-0.831 + N2.610), which can accurately predict the E value of metal carbides with an R2 value of 0.90. It is interest of selecting an appropriate compositional design of carbides in terms of overall properties as well as elastic properties by using these three parameters.