We consider an M×N periodic system of hard squares each of which prohibits the occupation of its nearest-neighbor sites by the other squares. An appropriate unitary transformation factors the matrix required in evaluating the grand canonical partition function into a direct sum of submatrices. Each submatrix belongs to a distinct irreducible representation of the dihedral group of order 2M. For an M×∞ system, only the submatrix belonging to the one-dimensional symmetric representation A1 must be considered. To investigate the possible existence of an order—disorder transition for a system infinite in both dimensions, detailed calculations are carried out with the M×∞ systems (M=2, 4, 6, ···, 18). All eigenvalues λi+ and eigenvectors of the submatrix are evaluated with eight-digit accuracy, and the various thermodynamic variables are expressed exactly in terms of the eigenvalues and eigenvectors. The result indicates that an order—disorder transition takes place continuously without any sharp break in a density (ρ)- vs-activity (z) plot, or a pressure (P)- vs-ρ plot. The transition point is characterized by the following set of numbers: zt=3.7966±0.0003, ρt/ρ0=0.73552±0.00001 (ρ0≡the close-packed density), and Pt/kT=0.7916±0.0001. Within numerical accuracy of the data, Pt/kT is equal to zt/(1+zt). The compressibility ρ−1dρ/dP appears to become infinite at the transition point, while the ratio λ1+/λ2+ of the two largest eigenvalues of the submatrix becomes unity. For a semi-infinite system in the neighborhood of zt, these two quantities exhibit, respectively, a maximum and a minimum given for large M by [(kTρ/ρ0)dρ/dP]max≃(0.0798±0.0001) lnM+(0.0910±0.0009) and [λ1+/λ2+]min≈exp[(6.25±0.04)/M]. We find that the activity z at [λ1+/λ2+]min converges rapidly to zt, thus providing a good means of locating the transition point. From the study of the eigenvalue spectrum over all densities, it appears that the transition point zt, the ordered (z>zt), and the disordered (z<zt) phases are, respectively, characterized by asymptotic degeneracy of order ∞, 2, and 0 in the modulus of the largest eigenvalue. The ordering of the hard-square lattice is investigated by introducing a radial distribution function g(l, ρ) (l is lattice spacing). The calculations of g(l, ρ) are carried out for the 4×4, 8×8, and 8×∞ systems. A long-range order parameter L(ρ) {≡liml→∞[g(l, ρ) −1], l: even} is introduced. For a two-dimensionally infinite system, all coefficients in the low-density expansion of L(ρ) vanish identically, while the first five terms of the high-density expansion of L(ρ) are computed. Therefore, the transition to an ordered state presumably takes place at density between 0 and ρ0.
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