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- W4285590683 abstract "Abstract Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent sintering behaviour. However, the quality and predictability of such analysis is strongly dependent on the performance of the underlying interatomic potentials. In this work, we investigate and benchmark four empirical interatomic potentials and discuss the resulting properties and drawbacks based on experimental and density functional theory data from the literature. The potentials, which have different origins and formulations, are then used in molecular dynamics (MD) simulations to perform a systematic study of the sintering process. To analyse the results, we develop a number of tailored data analysis approaches that are able to characterise and quantify the sintering process. Subsequently, the disparities in the sintering behaviour predicted by the potentials are critically discussed. Finally, we conclude by providing explanations for the differences in performance of the potentials, together with recommendations for MD sintering simulations of alumina." @default.
- W4285590683 created "2022-07-16" @default.
- W4285590683 creator A5007207635 @default.
- W4285590683 creator A5022752212 @default.
- W4285590683 creator A5058763172 @default.
- W4285590683 date "2022-08-12" @default.
- W4285590683 modified "2023-09-27" @default.
- W4285590683 title "Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis" @default.
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- W4285590683 doi "https://doi.org/10.1088/1361-651x/ac8172" @default.
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