Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level.

Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si-B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride.