Journal Article

FZJ-2022-03690

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis

Roy, S.FZJ* ; Prakash, A. ; Sandfeld, S. (Corresponding author)FZJ*

2022
IOP Publ. Bristol

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Please use a persistent id in citations: http://hdl.handle.net/2128/33719  doi:10.1088/1361-651X/ac8172

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.

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Contributing Institute(s):

1. Materials Data Science and Informatics (IAS-9)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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