Computational study of adhesion forces at ceramic interfaces relevant for metallurgical processes
Title: Computational study of adhesion forces at ceramic interfaces relevant for metallurgical processes
DNr: SNIC 2016/1-330
Project Type: SNIC Medium Compute
Principal Investigator: Andrey Karasev <karasev@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2016-08-01 – 2017-08-01
Classification: 10304
Keywords:

Abstract

The deposition of non-metallic particles in liquid metal flows represents very serious industrial problems. One kg of typical low carbon aluminum-killed steel contains about 10^8 non-metallic particles. These particles as well as ceramic nozzle wall materials are normally not wetted by the liquid steel and particles tend to stick to a ceramic refractory wall due to the interfacial force if they come close enough to the wall. The build-up of particles, such as Al2O3, CaS, TiN, Rare Earth Metal oxides and complex compounds like spinel, in molten steel onto a ceramic refractory walls could clog the steel flow path and disturb the process. We at KTH start a combined theoretical and experimental investigation of adhesion of ceramic particles to ceramic wall. We need to perform ab initio calculations to determine adhesion forces between surfaces of MgO and ZrO2, which are typical wall materials, and those of ceramic particles most commonly found in steels (CeO2, ZrO2, MgO, CaS, CaO, TiN, Al2O3). We will study the interfaces of these materials to determine adhesion energies and forces responsible for the stability of such interfaces. The calculations both at 0K (density functional theory) and at elevated temperature (ab initio molecular dynamics) will be performed. We need to carry out a significantly large number of calculations for large unit cells as we aim at the formation of data base, which can be further used in macro-modelling of clogging phenomena and compared to the results of carefully designed experiments.