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Surface Science

Phase diagrams of semi-infinite systems by renormalization group theory and Monte Carlo simulation

O. Elgarraoui, Hasnae Saadi, Mohamed Monkade, N. Hachem, M. El Bouziani

Published Aug 8, 2023• 7 citations
Publisher
DOI
10.1016/j.susc.2023.122369

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We investigated a three-dimensional semi-infinite spin-1/2 system bounded by a spin-1 surface using a Monte Carlo simulation based on the Metropolis algorithm. The exchange interactions and crystal field effects on phase diagrams, magnetizations, and susceptibilities were investigated. The phase diagrams in three planes were presented due to the competition between specific system parameters. The system demonstrated ordinary, extraordinary, surface, and special second-order phase transitions, as well as a surface first-order phase transition. Furthermore, tricritical and critical end-points were discovered.
We study the special point in the phase diagram of a semi-infinite system where the bulk transition is in the three-dimensional Ising universality class. To this end we performed a finite-size-scaling study of the improved Blume-Capel model on the simple cubic lattice with two different types of surface interaction. In order to check for the effect of leading bulk corrections we also simulated the spin-1/2 Ising model on the simple cubic lattice. We accurately estimated the surface enhancement coupling at the special point of these models. We find yt1=0.718(2){y}_{{t}_{1}}=0.718(2)yt1​​=0.718(2) and yh1=1.6465(6){y}_{{h}_{1}}=1.6465(6)yh1​​=1.6465(6) for the surface renormalization group exponents of the special transition. These results are compared with previous ones obtained by using field-theoretic methods and Monte Carlo simulations of the spin-1/2 Ising model. Furthermore, we study the behavior of the surface transition near the special point, and finally we discuss films with special boundary conditions at one surface and fixed ones at the other.