2024 AIChE Annual Meeting
(393e) Growth of Hexagonal Boron Nitride Frommolten Nickel Solutions: A Reactive Moleculardynamics Study
Hexagonal boron nitride (hBN), is recognized for its exceptional attributes suitable for applications in electronics, catalysis, and nanosensor technology. Despite the potential, the atomic mechanisms underlying hBN formation, particularly through metal flux methods, still need to be explored. This study employs classical reactive molecular dynamics simulations to demystify the synthesis dynamics of hBN from liquid nickel, a process pivotal for high-quality hBN crystal formation. Our investigations reveal that hBN formation predominantly occurs at the liquid nickel surface, initiated by the interaction between N2 and nickel-solvated boron atoms. This interaction facilitates the emergence of intermediate species crucial for hBN nucleation. The study underscores the low solubility of N2 in bulk nickel and the consequential surface segregation of boron as critical factors influencing hBN synthesis. Furthermore, our findings highlight a temperature-dependent formation mechanism, offering insights into optimizing synthesis conditions for enhanced hBN quality and yield.
Our analysis elucidates the synthesis pathways, from the segregation of boron to the liquid nickel surface through to the formation of 1hBN, thereby providing a foundational understanding of the process. This study contributes to our understanding of hBN synthesis and provides opportunities for improved production techniques that will meet the increasing need for hBN in a range of high-tech applications. Chemical engineering benefits greatly from the novel approach we used and the important findings we produced, especially when creating cutting-edge materials.
Our analysis elucidates the synthesis pathways, from the segregation of boron to the liquid nickel surface through to the formation of 1hBN, thereby providing a foundational understanding of the process. This study contributes to our understanding of hBN synthesis and provides opportunities for improved production techniques that will meet the increasing need for hBN in a range of high-tech applications. Chemical engineering benefits greatly from the novel approach we used and the important findings we produced, especially when creating cutting-edge materials.