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68 CHAPTER4. RESULTSANDDISCUSSION 123 Figure 4.16: The three mixed Ru-Ti bulk oxide systems used to fit and benchmark the force field parameters. Green balls are Ru, grey balls are Ti and red balls are O. Table 4.2: Comparison between volumes and cell parameters for mixed oxide structures calculated using DFT and using the force field. The results when using Buckingham potential parameters based on a GA search, using atomic position and volumes in the DFT systems to evaluate the fitness, are also shown. System System 1 System 2 System 3 Param. V / A ̊ 3 x/Å y/Å z/Å V / A ̊ 3 x/Å y/Å z/Å V / A ̊ 3 x/Å y/Å z/Å PBEsol New FF 249.115 246.224 6.510 6.353 5.893 6.096 6.494 6.358 248.390 246.282 6.458 6.351 5.886 6.091 6.535 6.366 249.989 246.049 6.423 6.323 6.062 6.112 6.422 6.361 FF from GA search New FF for Ti-O, Ru-O from Battle et al. [233] 247.559 6.381 6.352 6.078 6.204 6.384 6.352 247.497 250.281 6.382 6.351 6.077 6.204 6.381 6.353 247.251 250.288 6.367 6.350 6.088 6.204 6.378 6.353 250.286 Table 4.3: Calculated energies (in eV) of the three mixed oxide systems. New FF for Ti-O, System System 1 System 2 System 3 PBEsol −212.071 −211.580 −211.927 GLLB-SC −212.233 −211.693 −212.191 New IP −968.624 −968.649 −968.541 Battle et al. [233] parameters for Ru-O −961.758 −961.778 −961.694PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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