Dresden 2020 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 59: Computational Materials Modelling - Potentials

MM 59.6: Vortrag

Donnerstag, 19. März 2020, 17:00–17:15, IFW A

Comparative Study of Interatomic Potentials for Atomistic Simulations of Sintering of α-Alumina — •Arun Prakash, Shyamal Roy, and Stefan Sandfeld — Micromechanical Materials Modelling (MiMM), Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg

Crystalline alumina (α-alumina) with a corundum structure exhibits excellent material properties and is usually processed via sintering. At the nanoscale, sintering and the properties of the sintered material are often determined by atomic scale processes. Atomistic simulations are ideally suited to study and gain valuable insights into such fundamental processes, but their accuracy is, however, determined by the interatomic potential used.

In this work, we perform a systematic study of different interatomic potentials for the sintering of α-Al2O3 via atomistic simulations. The compared potentials are: Vashishta, Buckingham/Matsui type, Born-Mayer-Huggins type and Charge Transfer Ionic + EAM (CTI+EAM). We first compare fundamental properties like e.g. surface energies, elastic constants etc. via molecular statics, and then simulate sintering of thin slab like structures via molecular dynamics. We analyze the simulations in terms of both global quantities and local mechanisms. The differences in the sintering simulations are correlated to the fundamental properties of the individual potentials. Finally, we discuss the consequences of the usage of such potentials for atomistic simulations

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