Theoretical prediction of the structure and hardness of TiB<sub>4</sub> tetraborides from first-principles calculations
Yong Pan
Abstract
A novel orthorhombic ( Cmcm ) TiB 4 superhard material is found based on the first-principles calculations.
Topics & Concepts
Orthorhombic crystal systemCovalent bondCrystallographyBorideMaterials scienceBond lengthTetragonal crystal systemBond strengthBoronBond orderChemistryCrystal structureMetallurgyNanotechnologyAdhesiveOrganic chemistryLayer (electronics)Boron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsAdvanced ceramic materials synthesis