May 17 2004
Max local curvature distribution for the average shape
of the liquid
The maximal local curvature distribution of the average shape of the liquid
with 2624 atoms at 1100K has a broad distribution
(KM = 0.052 +/- 0.0056), while
the sphere looks like a perfect sphere (R = 20.7 +/- 0.2 A). We
verify by the following results that it's because the algorithm is sensitive
to small dislocations of the average positions in each solid angle.
The sphere colored by maximal local curvature (0.04, 0.08)
The cutoff is 3.8. The warmer the color, the larger the curvature.
The histogram for the icosahedral symmetry code sphere
The distribution is very narrow for the ideal sphere, which verifies
the algorithm is correct.
The histograms with cutoff=3.8 and 7.6
The plots show that the algorithm is sensitive to the local dislocations.
Including more neighboring atoms by increasing the cutoff smeared the
dislocations.
