September 23 2003

1. Animation of instantaneous configurations at T=1070K

   • Long run

     They are 10 instantaneous configurations sampling evenly from the equilibrium run of 430ps.

     

   • Short run

     Totally 100 configurations have been saved from an equilibrium run of 430ps. Every 4 configurations have been averaged to get 97 averaged configurations. The first 20 of them are shown here.

     

2. Caloric curve of potential energy

   File: ep.dat

   At each temperature 10000 points have been sampled from 10^7 steps (43ns) running. The potential energies are the average values of these 10000 points except for T=1075K, for which first 6000 points are solid and the rest 4000 points are liquid, and they have been averaged seperately to get two points.

   

3. Bond order parameters with error bars

   Files:
   • body.1.bop -- Interior Q4
   • body.2.bop -- Interior Q6
   • body.3.bop -- Interior W4
   • body.4.bop -- Interior W6
   • surf.1.bop -- Surface Q4
   • surf.2.bop -- Surface Q6
   • surf.3.bop -- Surface W4
   • surf.4.bop -- Surface W6

   Plots:

   Inerior:
   

   Surface:
   

4. Interlayer diffusion

   File: trace.dat

   Plot:
   

5. Mean squared displacements of surface atoms

   File: msd.dat

   Plot:
   

6. Diffusion coefficient

   File: surf.diff

   Plots:

   Linear axis:
   

   Logrithmic Y axis:
   

7. Average shapes of 600K, 900K, 1060K and 1100K Files:

   • 600K.cntr.eps -- Shaded surface image of average shape
   • 900K.cntr.eps -- Shaded surface image of average shape
   • 1060K.cntr.eps -- Shaded surface image of average shape
   • 1100K.cntr.eps -- Shaded surface image of average shape
   • 600K.ellipse.eps -- Ellipsoid representation of surface atom movements (100 confs.)
   • 900K.ellipse.eps -- Ellipsoid representation of surface atom movements (100 confs.)
   • 1060K.ellipse.eps -- Ellipsoid representation of surface atom movements (100 confs.)
   • 1100K.ellipse.eps -- Ellipsoid representation of surface atom movements (100 confs.)
   • 600K.color.eps -- surface image of average shape with ih symmetric points
   • 900K.color.eps -- surface image of average shape with ih symmetric points
   • 1060K.color.eps -- surface image of average shape with ih symmetric points
   • 1100K.color.eps -- surface image of average shape with ih symmetric points
   • 600K.hist.dat -- The histogram of the average local curvatures given by ih-point plots
   • 900K.hist.dat -- The histogram of the average local curvatures given by ih-point plots
   • 1060K.hist.dat -- The histogram of the average local curvatures given by ih-point plots
   • 1100K.hist.dat -- The histogram of the average local curvatures given by ih-point plots

   T(K)	Shaded	Ellipsoid	Ih Points	Histrogram
   600
   900
   1060
   1100

Darker picture of the ellipsoid representation at 600K

File: 600K-dark.ellipse.eps