First principles calculation of electronic structure, bonding and chemical stability of TiB2, NbB2 and their ternary alloy Ti0.5Nb0.5B2

Ultra-high temperature ceramics: Materials for extreme environments

“…For example, hardness and elastic constants have been predicted computationally in the search for ultra-hard, incompressible materials. 6,[71][72][73][74] Some initial studies of phase stability and deformation have been reported along with simulations related to thermal properties. [75][76][77][78] Challenges for computational investigations include definingaccurate interatomic potentials for UHTC systems, identifying properties that reflect intrinsic behavior of the materials rather than extrinsic factors for model validation, and extending simulations to ultra-high temperatures.…”

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

“…Besides binary phases, some activity is initiated in theoretical simulations of ternary borides such as solid solutions (SSs) Ti 0.5 Nb 0.5 B 2 [254], where the main attention is focused now on their electronic structure, bonding nature, and chemical stability. Some other examples of ternary SSs will be given further.…”

Macroscale Robust Superlubricity on Metallic NbB2

“…As a typical transition‐metal diborides, NbB 2 shows the characteristics of strong chemical inertness, oxidation resistance and thermodynamic stability. [ 71 , 72 ] In ordinary atmospheric conditions, it is difficult to accelerate the oxidation process of NbB 2 only by changing the water content of the surrounding environment. Due to the existence of the strong covalent bonds in NbB 2 , when oxygen in the environment diffuses into NbB 2 bulk, there is a very high energy cost for B/O exchange to remove B, hindering further oxidation.…”