problem with amorphization

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1

Dear all,

Previously, I followed a series of melt and quench procedure to obtain an amorphous structure from the crystalline one, and it works perfectly with Tersoff potential. Now, I need to switch to born/coul/wolf potential. However when I use the exact same input file with new potential, it doesn’t go to amorphous phase and remains crystalline despite quenching to 5000K which means there is an issue with my simulation. The interesting part is that I believe potential is implemented correctly since it gives me correct lattice constant and PE/atom energy for crystalline phase. Do you have any thoughts how it is possible ?
Many thanks in advance,
Shargh

2

The question at hand would be: was this potential parameterized and tested to represent an amorphous phase?
The fact that it represents the crystalline phase correctly is not relevant in that respect.

Axel.

3

Dear Axel and Eliar,

My apology for the late response, I was out of town for holidays. Axel: Yes, the potential was calibrated to mimic amortization. However, the melting temperature upon melt and quench process was not documented for the later potential, and when I used same temperature as the former potential it didn’t amorphize. Long story short, By increasing that temperature I successfully reproduce the reported data in the paper.
Regards,
Shargh