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Structure of phase boundaries

1977; American Institute of Physics; Volume: 66; Issue: 8 Linguagem: Inglês

10.1063/1.434420

1520-9032

Ryoichi Kikuchi,

Quantum many-body systems

The boundary between plus and minus spin phases of the Ising model is studied for the bcc 〈110〉 boundary. The iterative calculation due to Weeks and Gilmer is interpreted as a modification of the Natural Iteration computation (with subsidiary conditions) for deriving a free energy minimum. A tetrahedron is used as the basic cluster in the cluster-variation scheme for this problem. Two formulations are presented: one uses the scalar-product formulation and the other the boundary sum method. Previous results of an order–disorder type phase transition within the boundary are confirmed. Results of calculations on the boundary excess free energy and the boundary profile are compared for the pair and the tetrahedron treatments.