No Arabic abstract
Monte Carlo simulations, using the PERM algorithm, of interacting self-avoiding walks (ISAW) and interacting self-avoiding trails (ISAT) in five dimensions are presented which locate the collapse phase transition in those models. It is argued that the appearance of a transition (at least) as strong as a pseudo-first-order transition occurs in both models. The values of various theoretically conjectured dimension-dependent exponents are shown to be consistent with the data obtained. Indeed the first-order nature of the transition is even stronger in five dimensions than four. The agreement with the theory is better for ISAW than ISAT and it cannot be ruled out that ISAT have a true first-order transition in dimension five. This latter difference would be intriguing if true. On the other hand, since simulations are more difficult for ISAT than ISAW at this transition in high dimensions, any discrepancy may well be due to the inability of the simulations to reach the true asymptotic regime.
We numerically investigate the influence of self-attraction on the critical behaviour of a polymer in two dimensions, by means of an analysis of finite-size results of transfer-matrix calculations. The transfer matrix is constructed on the basis of the O($n$) loop model in the limit $n to 0$. It yields finite-size results for the magnetic correlation length of systems with a cylindrical geometry. A comparison with the predictions of finite-size scaling enables us to obtain information about the phase diagram as a function of the chemical potential of the loop segments and the strength of the attractive potential. Results for the magnetic scaling dimension can be interpreted in terms of known universality classes. In particular, when the attractive potential is increased, we observe the crossover between polymer critical behaviour of the self-avoiding walk type to behaviour described earlier for the theta point.
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by `switching one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to `gateway arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.
Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Greens function formalisms for boundary values in the associated lattice elasticity problems. The computational efficiency is further enhanced by using a superparticle surface coarsening approximation. Atomic hoppings simulating surface diffusion are sampled using a multi-step acceptance-rejection algorithm. It utilizes quick estimates of the atomic elastic energies from extensively tabulated values modulated by the local strain. A parameter controls the compromise between accuracy and efficiency of the acceptance-rejection algorithm.
We show how the directed-loop Monte Carlo algorithm can be applied to study vertex models. The algorithm is employed to calculate the arrow polarization in the six-vertex model with the domain wall boundary conditions (DWBC). The model exhibits spatially separated ordered and ``disordered regions. We show how the boundary between these regions depends on parameters of the model. We give some predictions on the behavior of the polarization in the thermodynamic limit and discuss the relation to the Arctic Circle theorem.
We present general arguments and construct a stress tensor operator for finite lattice spin models. The average value of this operator gives the Casimir force of the system close to the bulk critical temperature $T_c$. We verify our arguments via exact results for the force in the two-dimensional Ising model, $d$-dimensional Gaussian and mean spherical model with $2<d<4$. On the basis of these exact results and by Monte Carlo simulations for three-dimensional Ising, XY and Heisenberg models we demonstrate that the standard deviation of the Casimir force $F_C$ in a slab geometry confining a critical substance in-between is $k_b T D(T)(A/a^{d-1})^{1/2}$, where $A$ is the surface area of the plates, $a$ is the lattice spacing and $D(T)$ is a slowly varying nonuniversal function of the temperature $T$. The numerical calculations demonstrate that at the critical temperature $T_c$ the force possesses a Gaussian distribution centered at the mean value of the force $<F_C>=k_b T_c (d-1)Delta/(L/a)^{d}$, where $L$ is the distance between the plates and $Delta$ is the (universal) Casimir amplitude.