First-principles characterisation of new ternary heterodiamond BC2N phases

摘要: Abstract In order to discover the existence of new ultrahard materials, we have performed substitution some carbon atoms with boron and nitrogen in two different diamond forms: cubic hexagonal. The number substituted was fixed obtain BC2N heterodiamond phases isoelectronic diamond, which is hardest known material. After atom replacement, a full geometry relaxation first-principle pseudopotential (PP) method find fundamental electronic ground state. These hypothetical ternary compounds are expected be more thermally chemically stable than harder nitride. This possibility makes them most interesting class that can replace expensive many mechanical applications. present work, employ PP predict properties phases. An estimation hardness given calculation bulk shear moduli. relative stability between has also been studied by using both potential linearised augmented plane waves (FP-LAPW) methods. Further, help FP-LAPW approach, discussed means density-of-state (DOS) analysis.