First-Principles Structural Design Route To Cubic Phase Compounds

A great number of cubic phase compounds, such as BC3, BC5, and BC2N, with superior physical properties have been synthesizedThe experimental synthesis of many cubic phase compounds has been well documented, with the high symmetry of their cubic crystal structure attracting significant attention. Therefore, the diversity of theoretical methods to predict substance structures is essential for determining the feasibility and effectiveness of experimentally synthesized cubic phase structures. Here, we proposed an efficient methodology for designing cubic phase crystal structures based on given elemental types and their stoichiometry. The best candidate exhibiting the lowest enthalpy value among a series of cubic phase structures could emerge as a focal point. This approach is applicable to both binary and ternary compounds, which composed of specified elemental types and stoichiometry. We validated our approach by benchmarking it against typical cubic superhard systems, including binary B-C and ternary B-C-N compounds. The results demonstrated the reliability of our approach and its potential for designing novel cubic phase structures.while the crystal structures were not fully understood, especially for the atomic positions of these light elements due to their similaratomic radii.The prediction of the crystal structures of these appealing cubic compounds is thus highly required. Here, we proposedan efficient methodology to design cubic crystal structures with the input of given elemental types and their stoichiometry. Onthis basis, our further benchmarking results show the best candidate exhibits the lowest enthalpy value among a series of cubiccrystal structures. This method can be utilized to construct compounds composed of any type of atoms with cubic cells. The currentfindings demonstrated our approach provides a promising route to design novel cubic crystal structures.