Evolutionary search for new compounds in the Ti-Si system

摘要

In this work, the results of the evolutionary variable-composition search for binary compounds in the Ti-Si system are presented. The evolutionary algorithm did not find any new stable structures of silicides at 0 K and 0 GPa. On the other hand, many low-energy metastable and unstable structures are predicted. The 33 predicted and 10 known from literature but previously unstudied structures of compounds with low formation energies with respect to the ground-state line are analyzed. The mechanical properties, electronic band structures, densities of states, and temperature dependencies of thermodynamic stability of 17 dynamically stable previously unstudied structures are calculated.