Monte Carlo Study of Short-Range Order and Displacement Effects in Disordered CuAu

The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly reproduce the chemically-specific nearest-neighbor distances in the random alloy across the entire Cu\$_x\$Au\$_{1-x}\$ concentration range. In the random equiatomic CuAu alloy, the chemically specific pair distances depend strongly on the local atomic environment (i.e. fraction of like/unlike nearest neighbors). In CuAu alloy with short-range order, the relationship between local environment and displacements remains qualitatively similar. However the increase in short-range order causes the average Cu-Au distance to decrease below the average Cu-Cu distance, as it does in the ordered CuAuI phase. Many of these trends can be understood qualitatively from the different neutral sphere radii and compressibilities of the Cu and Au atoms.Comment: 9 pages, 5 figures, 2 table

Construction of transferable spherically-averaged electron potentials

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these potentials to construct the potential of a general system. To make contact to the reference system the neutral-sphere radius of each atom is used. The scheme can simplify calculations with partial wave methods in the atomic-sphere or muffin-tin approximation, since potential parameters can be precalculated and then for a general system obtained through simple interpolation formulas. We have applied the scheme to construct electron potentials of phonons, surfaces, and different crystal structures of silicon and aluminum atoms, and found excellent agreement with the self-consistent effective potential. By using an approximate total electron density obtained from a superposition of atom-based densities, the energy zero of the corresponding effective potential can be found and the energy shifts in the mean potential between inequivalent atoms can therefore be directly estimated. This approach is shown to work well for surfaces and phonons of silicon.Comment: 8 pages (3 uuencoded Postscript figures appended), LaTeX, CAMP-090594-

Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling

We calculate the widths, migration barriers, effective masses, and quantum tunneling rates of kinks and jogs in extended screw dislocations in copper, using an effective medium theory interatomic potential. The energy barriers and effective masses for moving a unit jog one lattice constant are close to typical atomic energies and masses: tunneling will be rare. The energy barriers and effective masses for the motion of kinks are unexpectedly small due to the spreading of the kinks over a large number of atoms. The effective masses of the kinks are so small that quantum fluctuations will be important. We discuss implications for quantum creep, kink--based tunneling centers, and Kondo resonances

The 3-edge-colouring problem on the 4-8 and 3-12 lattices

We consider the problem of counting the number of 3-colourings of the edges (bonds) of the 4-8 lattice and the 3-12 lattice. These lattices are Archimedean with coordination number 3, and can be regarded as decorated versions of the square and honeycomb lattice, respectively. We solve these edge-colouring problems in the infinite-lattice limit by mapping them to other models whose solution is known. The colouring problem on the 4-8 lattice is mapped to a completely packed loop model with loop fugacity n=3 on the square lattice, which in turn can be mapped to a six-vertex model. The colouring problem on the 3-12 lattice is mapped to the same problem on the honeycomb lattice. The 3-edge-colouring problems on the 4-8 and 3-12 lattices are equivalent to the 3-vertex-colouring problems (and thus to the zero-temperature 3-state antiferromagnetic Potts model) on the "square kagome" ("squagome") and "triangular kagome" lattices, respectively.Comment: 10 pages, 4 figures (2 in colour). Added discussion, 2 refs. in Sec.

Boundary conformal field theories and loop models

We propose a systematic method to extract conformal loop models for rational conformal field theories (CFT). Method is based on defining an ADE model for boundary primary operators by using the fusion matrices of these operators as adjacency matrices. These loop models respect the conformal boundary conditions. We discuss the loop models that can be extracted by this method for minimal CFTs and then we will give dilute O(n) loop models on the square lattice as examples for these loop models. We give also some proposals for WZW SU(2) models.Comment: 23 Pages, major changes! title change

Two-dimensional O(n) model in a staggered field

Nienhuis' truncated O(n) model gives rise to a model of self-avoiding loops on the hexagonal lattice, each loop having a fugacity of n. We study such loops subjected to a particular kind of staggered field w, which for n -> infinity has the geometrical effect of breaking the three-phase coexistence, linked to the three-colourability of the lattice faces. We show that at T = 0, for w > 1 the model flows to the ferromagnetic Potts model with q=n^2 states, with an associated fragmentation of the target space of the Coulomb gas. For T>0, there is a competition between T and w which gives rise to multicritical versions of the dense and dilute loop universality classes. Via an exact mapping, and numerical results, we establish that the latter two critical branches coincide with those found earlier in the O(n) model on the triangular lattice. Using transfer matrix studies, we have found the renormalisation group flows in the full phase diagram in the (T,w) plane, with fixed n. Superposing three copies of such hexagonal-lattice loop models with staggered fields produces a variety of one or three-species fully-packed loop models on the triangular lattice with certain geometrical constraints, possessing integer central charges 0 <= c <= 6. In particular we show that Benjamini and Schramm's RGB loops have fractal dimension D_f = 3/2.Comment: 40 pages, 17 figure

The Random-bond Potts model in the large-q limit

We study the critical behavior of the q-state Potts model with random ferromagnetic couplings. Working with the cluster representation the partition sum of the model in the large-q limit is dominated by a single graph, the fractal properties of which are related to the critical singularities of the random Potts model. The optimization problem of finding the dominant graph, is studied on the square lattice by simulated annealing and by a combinatorial algorithm. Critical exponents of the magnetization and the correlation length are estimated and conformal predictions are compared with numerical results.Comment: 7 pages, 6 figure