84 impop freecam
These slabs were optimized, annealed at 1500 K, cooled down to 300 K within 2 ns and subsequently optimized using the Reax FF force field.
Three-dimensional slab models for DFT calculations were prepared by adding a vacuum gap of 15 Å followed by structural optimization at the DFT level.), non-bridging oxygen (NBO) and three-membered Si–O rings (3-ring)) of S1 and S2 with oxygen and hydrogen atoms.
For defective, hydroxyl-free glass surfaces the dispersion correction accounts for 35% of the total adhesion energy.
The effect is even more dramatic for hydroxylated glass surfaces, where adhesion energies are almost entirely due to dispersion interactions.
During the deposition process but also during off-line annealing or long-term operation thin metal films can disintegrate into particles, even upon annealing at temperatures well below the melting point, for example, through solid-state dewetting.
The most stable structure for each supercell size, denoted as G2–G8 (Two slab models of pristine glass surfaces (denoted as S1 and S2) were constructed by cutting two-dimensional, about 9 Å thick slabs out of the G2 model.
The present hypothesis is that voids, initiated by any nucleation center, grow towards the film surface.
The time needed for this process is called incubation time, ranging typically from some minutes to hours, depending on film thickness and annealing temperature.
Using MD simulations, each supercell was equilibrated at 8000 K for 175 ps.
At every 50 ps, 75 ps, 100 ps, 125 ps, 150 ps, and 175 ps a structure snapshot was taken.