8th RIPT, 6-8 December 2017, Limoges, France

Molecular Dynamics Simulation of Thermal Spray Coating Formation

Jordan Davidson1, Nadimul Faisal, John Steel
School of Engineering, Robert Gordon University, Garthdee Road, Aberdeen, AB10 7GJ, UK

Abstract
This work for the first time presents a molecular dynamics (MD) approach to study three
physical phenomena during thermal spray of aluminium-to-aluminium particle-substrate
interactions: (a) splat topography during normal and inclined particle impact, (b) atomic shear
strain during splat formation of multiple particle impacts, and (c) phase transformations during
impact of varying nanoparticle sizes (e.g. Fig. 1). To evaluate importance of processing
parameters during normal impact, temperature and velocity were varied between 500 m/s to
1000 m/s and 500 K to 1000 K, respectively. The topography was studied using two flattening
metrics. It indicates that for specified velocity and temperature intervals, velocity is a critical
parameter for splat formation of particles when analysed via attening diameter ratio and
attening aspect ratio models. Deviating the angles of impact from 90 to 45 was observed to
produce greater attening, due to increased momentum transfer along the substrate surface. A
von Mises atomic shear strain algorithm was used to compute the shear strain and it was
observed that the maximum strain is concentrated along the surface and centrally underneath
the splat. Finally, phase transformations during multi-particle spray impact were studied for
various impact velocities. The simulation could help define spray parameters for tailored
coating properties.

Graphical Abstract

(i) (ii)
Fig. 1. Molecular dynamics (MD) simulation using LAMMPS during thermal spray coating formation: (i) model snapshots
while spraying various powder size and multiple-particle spraying and (ii) cross-section of simulations, highlighting phase
transformations during spray impact using common neighbourhood analysis (CNA) algorithm.

1
Author: j.davidson7@rgu.ac.uk; n.h.faisal@rgu.ac.uk; j.a.steel@rgu.ac.uk;