January 20 2003

Multi-layer analysis for 2624 atoms (heating results for T>=1000K)

"Cone algorithm" has been called recursively to divide each configuration into surface layer, bulk and 4 sub-surface layers. Each configuration was processed individually without relation to other configuraitons. Potential energy for each atom has been calculated and averaged over all 100 configurations and all atoms in the same layer. Bond order parameters have been calculated over all the bonds in the same layer only and averaged over all 100 configurations.

Potential energy

Bond order parameters

Surface layer

Sub-layer 1

Sub-layer 2

Sub-layer 3

Sub-layer 4

Bulk