Dear all;
I am trying to simulate nucleation and cluster formation from Ti-Al
melt. During quenching, I want to use compute cluster/atom command.
Can anyone suggest a criteria for choosing cutoff distance? The
lattice constant is around 4 A, however the structure is in a glass
state after quenching not in a crystalline one. Thanks in advance.
Dear all;
I am trying to simulate nucleation and cluster formation from Ti-Al
melt. During quenching, I want to use compute cluster/atom command.
Can anyone suggest a criteria for choosing cutoff distance? The
lattice constant is around 4 A, however the structure is in a glass
state after quenching not in a crystalline one. Thanks in advance.
this is a perfect case for doing some experimentation with the "rerun"
command. in other words, do your simulation and record the trajectory.
then use the rerun command to do the analysis with different cutoffs
(on the same trajectory, so you can compare) and find the optimal
value for your purpose empirically.
axel.
One method of choosing the distance cutoffs is as follows:
1). use compute rdf to obtain pair distribution function (pdf),
2). from the pdf, determine the full width at half maximum (fwhm) of the first minimum pdf peak, and
3). use the upper limit (or mean value) of the fwhm as the cutoff.
Ray