Week 3

At the beginning of the week the glass RMC’s were finished after 24 hours and the 1175C run was ran with an additional hour to finish moving out the atoms that were below the cutoff. The top 20 Voronoi indices were obtained. The partial g(r)’s were examined to see if there were any obvious physical inconsistencies. The Voronoi index counts were mapped against temperature to see how the structural Voronoi cells evolve across temperatures to hopefully gleam what happens as the liquid transitions into a glass.The partial g(r) at 1175 C had its earlier problem removed, but still retains that discontinuous jump that exist before the actual first peak. This jump id believed to have no physical meaning because it has an atom within the radius excluding other atoms. Why does the simulation do this? The glass partial g(r)’s look very nice. However the first peak happens at the same radius when it should differ between the different partials.The height of the first peak still corresponds as described in last week’s report. There is slight ruggedness to the fits and there still exist a small bump for the Ni-Ni partial g(r). Some of temperatures had their outliers removed and their top 20 Voronoi indices recorded. Note: for all of these glasses the AllStat.txt file was quite odd. The characters were repeated a consistent integer number of times. This integer ranged from 4-6 and the text file was edited so that the correct file was saved using the find and replace function. RMC and Fits: Insert_25 Insert_233 Insert_349 Insert_408 Insert_1175_2. Voronoi Indices: Voronoi_1_25 Voronoi_1_233 Voronoi_1_349 Voronoi_1_408 Voronoi_2_25 Voronoi_2_349 Voronoi_2_1175. Voronoi Index counts across Temperatures:

h_voronoi_index_counts_across_temperatures voronoi_index_counts_across_temperatures.

Partial g(r)’s for different temperatures and different partials: ni-ni_partial_grs_across_the_glass_temperatures ni-zr_partial_grs_across_the_glass_temperatures partial_grs_at_25_c partial_grs_at_233_c partial_grs_at_349_c partial_grs_at_408_c partial_grs_at_1175c_2 zr-zr_partial_grs_across_the_glass_temperatures.