铝、硅和铁中纳米粒子和空腔的表面应力计算:压力的影响和 Young-Laplace 方程的有效性

Laurent Pizzagalli, Marie-Laure David
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引用次数: 0

摘要

本研究致力于确定纳米粒子和空腔在压力作用下的表面能和应力,并评估这些系统的 Young-Laplace 方程的准确性。针对铝、硅和铁三种不同材料,我们提出了从经典原子间势计算中提取这些量的程序。我们的研究首先揭示了纳米粒子的表面能和应力随压力变化而增加。相反,我们发现空穴的应力显著降低,这可能与高压下开始塑性变形有关。我们的研究表明,当拉普拉斯压力是以恒定的表面能值计算时,Young-Laplace 方程不应用于定量预测,文献中通常是这样做的。相反,使用与直径和压力有关的表面应力会有明显改善。在这种情况下,Young-Laplace 方程可以在低压下以合理的精度用于直径小至 4 nm 的纳米粒子和 2 nm 的空腔。在尺寸较小或压力较高的情况下,一个严重的限制因素是提取有意义的表面应力值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation

This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for these systems. Procedures are proposed to extract those quantities from classical interatomic potentials calculations, carried out for three distinct materials: aluminum, silicon, and iron. Our investigations first reveal the increase of surface energy and stress of nanoparticles as a function of pressure. On the contrary we find a significant decrease for cavities, which can be correlated to the initiation of plastic deformation at high pressure. We show that the Young-Laplace equation should not be used for quantitative predictions when the Laplace pressure is computed with a constant surface energy value, as usually done in the literature. Instead, a significant improvement is obtained by using the diameter and pressure-dependent surface stress. In that case, the Young-Laplace equation can be used with a reasonable accuracy at low pressures for nanoparticles with diameters as low as 4 nm, and 2 nm for cavities. At lower sizes, or high pressures, a severely limiting factor is the challenge of extracting meaningful surface stress values.

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期刊介绍: Journal of Materials Science: Materials Theory publishes all areas of theoretical materials science and related computational methods. The scope covers mechanical, physical and chemical problems in metals and alloys, ceramics, polymers, functional and biological materials at all scales and addresses the structure, synthesis and properties of materials. Proposing novel theoretical concepts, models, and/or mathematical and computational formalisms to advance state-of-the-art technology is critical for submission to the Journal of Materials Science: Materials Theory. The journal highly encourages contributions focusing on data-driven research, materials informatics, and the integration of theory and data analysis as new ways to predict, design, and conceptualize materials behavior.
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