A Simplified Theory of Liquid-Solid Transitions. IV : With an Improved Mean Free Volume

概要

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An effective mean free volume is proposed to improve the expandable-lattice theory of liquid-solid transitions developed in previous papers by taking into account the correlation between the intracellular configurations of molecules. In another word, a new approximation called the (l_1, l_2) approximation is introduced, where l_1 and l_2 mean that in calculating the mean free volume, l_1 and l_2 neighboring molecules are fixed at the centers of their cells in the fluid and solid phase, respectively, whereas the other neighboring molecules are treated approximately to move in their cells correlatively with the molecule of the central cell. The freezing and melting points of the hard-core transition are given in the (2, 10) approximation by p/tρ_c=7.700, ρ_f/ρ_c=0.6442, ρm/ρ_c=0.7638, where t=kT/ε, p=Pr^3_0/ε, ρ=Nr^3_0/υ and ρ_c=√<2>, r_0 and ε being the core diameter and the energy parameter, respectively. The critical and triple points of the Lennard-Jones system are also calculated with the improved mean free volumes. The triple point is given in the (2, 10) approximation by t=0.7789, p=0.0055, ρ_g=0.0077, ρ_l=0.6990, ρ_m=0.8979, which agree fairly well with experiments on Argon.
理論物理学刊行会の論文
1973-10-25