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Comparison of aluminum oxide empirical potentials from cluster to nanoparticle

par Laurens, Gaétan;Amans, David ;Lam, Julien ;Allouche, Abdul Rahman
Référence Physical Review B, 101, 4, 045427
Publication Publié, 2020-01

Article révisé par les pairs

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Résumé :

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.