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Ab Initio Molecular Dynamics - DOAJ

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Last Updated: 03 November 2022

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Ab Initio Molecular Dynamics Investigation of Prenucleation at Liquid–Metal/Oxide Interfaces: An Overview

Prenucleation refers to the phenomenon of atomic ordering in the liquid adjacent to a liquid/solid interface at temperatures higher than its nucleation temperature. They may serve as nucleation sites for future grain refinement. For understanding of heterogeneous nucleation during casting, knowing about prenucleation at liquid/oxide interfaces is crucial. We provide an overview of the latest findings on the prenucleation at the M/oxide interfaces using ab initio molecular dynamics simulation methods. We investigated a wide variety of interfacial chemical patterns and discovered the development of an ordered metal layer terminating the oxide substrates, such as MgO1 1 0 1 and u3b3-Al 2 O 3 1 1. The segregation of La atoms at the Al/U03b3-Al 2 O 3 interfaces is shown by the segregation of La atoms.

Source link: https://doi.org/10.3390/met12101618

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions