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Comparison of aluminum oxide empirical potentials from cluster to nanoparticle
Physical Review B ( IF 3.7 ) Pub Date : 2020-01-22 , DOI: 10.1103/physrevb.101.045427
Gaétan Laurens , David Amans , Julien Lam , Abdul-Rahman Allouche

Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of the alumina phases requires the use of empirical potentials that are reliable over a large range of system sizes going from a few atoms to several hundred thousand atoms. In this work, we confronted four different empirical potentials that are currently employed for bulk alumina. We found that only two of them are correct at the molecular level when compared to density functional theory calculations. Furthermore, the two potentials remain the best at the nanoscale as they reproduce one or two phase transitions that were observed experimentally: from amorphous solid to cubic crystal (γ) and from cubic to hexagonal (α, i.e., corundum) crystal.

中文翻译:

从团簇到纳米颗粒的氧化铝经验势的比较

氧化铝纳米颗粒在众多技术应用中越来越多地寻求。但是,随着纳米颗粒在合成过程中的生长,发生了两个相变。在纳米级,氧化铝相稳定性的数值模拟需要使用经验电势,该经验电势在从几个原子到几十万个原子的较大系统尺寸范围内都是可靠的。在这项工作中,我们面对了目前用于块状氧化铝的四种不同的经验潜力。我们发现与密度泛函理论计算相比,其中只有两个在分子水平上是正确的。此外,这两种电势在纳米级上仍保持最佳状态,因为它们会重现通过实验观察到的一到两个相变:从无定形固体到立方晶体(γ)以及从立方到六边形(α,即刚玉)晶体。
更新日期:2020-01-23
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