Monitoring the melting behavior of boron nanoparticles using a neural network potential

XY Chang and QZ Chu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12841-12853 (2023).

DOI: 10.1039/d3cp00571b

The melting behavior of metal additives is fundamental for various propulsion and energy-conversion applications. A neural network potential (NNP) is proposed to examine the size-dependent melting behaviors of boron nanoparticles. Our NNP model is proven to possess a desirable computational efficiency and retain ab initio accuracy, allowing investigation of the physicochemical properties of bulk boron crystals from an atomic perspective. In this work, a series of NNP-based molecular dynamics simulations were conducted and numerical evidence of the size-dependent melting behavior of boron nanoparticles with diameters from 3 to 6 nm was reported for the first time. Evolution of the intermolecular energy and the Lindemann index are used to monitor the melting process. A liquid layer forms on the particle surface and further expands with increased temperature. Once the liquid layer reaches the core region, the particle is completely molten. The reduced melting temperature of the boron nanoparticle decreases with its particle size following a linear relationship with reciprocal size, similar to other commonly used metals (Al and Mg). Additionally, boron nanoparticles are more sensitive to particle size than Al particles and less sensitive than Mg particles. These findings provide an atomistic perspective for developing manufacturing techniques and tailoring combustion performance in practical applications.

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