Intrinsic brittleness of Mo5SiB2 and alloying effect on ductility studied by first-principles calculations

The ordered intermetallic Mo5SiB2 displays a ceramic-like brittleness at the ambient temperature. The state density, charge distribution and elastic parameters were calculated by first-principles, based on the density functional method. The results indicated that the two different kinds of covalent bonds were intricately woven into the refractory phase. The improved Peierls–Nabarro stress which is caused by this kind of distribution mode makes dislocations move difficultly, resulting in intrinsic brittleness. The effects of substitutional alloying on the ductility of Mo5SiB2 were also assessed by the calculations on the elastic properties and dislocation line energy. It was shown that the metal (Nb, Tc) alloying was not to enhance effectively its toughness, but to improve the brittle-to-ductile transition temperature.