Atomistic investigation on the structure–property relationship during thermal spray nanoparticle impact

Influence of microstructure on the cutting behaviour of silicon

“…Atoms at the outermost boundary of the model were fixed to keep the workpiece in place, while boundary atoms of the cutting tool were rigidly moved at constant velocity. Provided a suitable potential energy function is employed, MD simulation is a powerful research tool to understand the tribology, plasticity and wear behaviour of a range of materials [26][27][28][29]. Accordingly, the newly proposed potential energy function (a screened version [15] of the Si-II (silicon) developed by Erhart et al [14]) was used in this study.…”

Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper

“…Such erosion phenomenon indicates that for the high spraying velocity conditions, that exceeds the critical velocity [33], the mechanical properties of the coating material should be taken into account [25].…”

“…Several MD studies for the spraying of metallic coatings have been reported recently. Cu particles coated on the metallic glass CuZr [31], nano-scale Cu cluster coated on Cu [33], high-temperature, high-speed Al droplets [39] coated on Al, as well as Ti thin films [32] synthesized by thermal spray have been simulated to study the relationship between processing parameters and the formed microstructures. Furthermore, the formation of denser coatings in thin film of molybdenum has been observed with increasing spraying velocities at a magnitude of several [30].…”

“…Copper is chosen as a model material for the current simulations, because the basic structure formation has been studied experimentally [6], [7] and in small scale simulations [10], [33] before, and thus this material is a suitable benchmark system representing face-centered-cubic metals in thermal spraying studies. Particles of size of up to 30 are used, which are approximately three times larger in radius, and thus about 25 to 30 times larger in volume, than those used in previously works [31] , [33], [39]. Although in general the particle size in the thermal spraying process is of the order of 1100, which is still beyond standard computational possibilities for atomistic simulations, particle sizes of several nanometer are used in air plasma spraying and are thus comparable to the particle sizes used in the work presented here.…”

“…Several studies have been conducted in order to investigate formation processes using various modeling techniques ranging from the atomistic to the continuum scale, including ab-initio techniques [28], Molecular Dynamics (MD) [29], [30], [31], [32], [33], [34], kinetic Monte Carlo [12], Smoothed Particle Hydrodynamics [35] and multiple methods on the continuum scale [10], [36], [37]. Especially the required coupling of solidification and thermo-mechanical phenomena, e.g.…”