Boron nitride nanotube precursor formation during high-temperature synthesis: kinetic and thermodynamic modelling.

We performed integrated modelling of the chemical pathways of formation for boron nitride nanotube (BNNT) precursors during high-temperature synthesis in a B/Nmixture. Integrated modelling includes quantum chemistry, Quantum-classical molecular dynamics, thermodynamic modelling, and kinetic approaches. We demonstrate that BN compounds are formed via the interaction of molecular nitrogen with small boron clusters, rather than through interactions with less reactive liquid boron.