Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/16975
Title: A first-principles study of the formation of atomically rough {111} MgO surface
Authors: Fang, C
Fan, Z
Keywords: Prenucleation;MgO{111} surface;Atomic roughness;Ab initio MD simulations
Issue Date: 2018
Citation: pp. 107 - 111
Abstract: Based on the recent studies of the effects of lattice misfit and substrate chemistry on prenucleation, we investigate the interface between liquid Mg and MgO{111} using an ab initio molecular dynamics simulation (AIMD) technique. Our study reveals the formation of an atomically rough Mg layer on the {111}MgO surface when MgO is in contact with Mg melt. This atomically rough substrate surface deteriorates significantly the atomic ordering in the liquid adjacent to the liquid/substrate interface. Consequently, it reduces the potency of MgO as a substrate for heterogeneous nucleation.
URI: http://bura.brunel.ac.uk/handle/2438/16975
Appears in Collections:Dept of Mechanical Aerospace and Civil Engineering Research Papers

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