Week 2

Throughout the week I was able to run an RMC for every temperature for the Zr36Ni64 system. The top 20 Voronoi indices were obtained before and after outlier removal. Patterns were looked for by analyzing the trends in the Voronoi indices to obtain a basis for either state or even a general trend extending beyond the narrow temperature range of four temperatures per state. However, on Friday morning a hypothesis was tested that proved that the RMC program was being ran incorrectly. This lead to a complete redo. The liquid temperature RMC were redone and the Voronoi indices were obtained before and after outlier removal. The glasses were set up for a 24 hour run to get better results than the previous runs. The RMC details and the visual fits: Insert_1175 Insert_1254 Insert_1360 Insert_1444.The Voronoi indices for the liquid temperatures: Voronoi_1_1175 Voronoi_1_1254 Voronoi_1_1360 Voronoi_1_1444 Voronoi_2_1175 Voronoi_2_1254 Voronoi_2_1360 Voronoi_2_1444. The partial g(r)’s obtained from running the RMC were plotted out and the contents evaluated. The plots: Pg(r)1_LT . The plots look very similar to the overal g(r) plot however here there are some elements that can be more easily examined. The highest peaks are Zr-Zr which makes sense since Zirconium is bigger even though there is less Zr in the sample.The plots do not slowly rise to a peak but rather they have jumps that look rather discontinuous. Another error also arises when examining the 1175 C plots as there are atoms in the area where there should not be any. This does not make much sense as this fit looked quite good and the chi squared value was the lowest out of all of these liquids however another RMC might be in order to eliminate these impossibilities present in the partial g(r). In the near future a revision to the apparatus presentation will be uploaded to have a better flow and to show the most important part in detail not the extraneous details.