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Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

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Figure

Figure 2. Excess free energy as a function of packing fractionlines with symbols are calculated from the FMT in this work
Figure 4. Pressureaxis is the concentration of species B (solid lines represent the phase diagram calculated from FMT with theWB functional, and the dashed lines represent the simulation one.−composition phase diagram at σ = 0.58 for AB13and AB2 structures
Figure 6. Normalized Gaussian parameterthe model hard sphere crystals in the Cu αidA2 as a function of η for−Zr system.
Figure 9. Exess free energy vs Gaussian parameter for the single-= 0.54= 0.704, 0.710, 0.716, and 0.73

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