Two-dimensional oriented self-avoiding walks with parallel contacts

Oriented self-avoiding walks (OSAWs) on a square lattice are studied, with binding energies between steps that are oriented parallel across a face of the lattice. By means of exact enumeration and Monte Carlo simulation, we reconstruct the shape of the partition function and show that this system features of first-order phase transition from a free phase to a tight-spiral phase at _s =log(), where -2.638 is the growth constant for SAWs. With Monte Carlo simulations we show that parallel contacts happen predominantly between a step close to the end of the OSAW and another step nearby; this appears to cause the expected number of parallel contacts to saturate at large lengths of the OSAW.     

Competing types of order in two-dimensional bose-fermi mixtures

Using a functional renormalization group approach we study the zero temperature phase diagram of two-dimensional Bose-Fermi mixtures of ultracold atoms in optical lattices, in the limit when the velocity of bosonic condensate fluctuations is much larger than the Fermi velocity. For spin-1/2 fermions we obtain a phase diagram, which shows a competition of pairing phases of various orbital symmetry (s, p, and d) and antiferromagnetic order. We determine the value of the gaps of various phases close to half filling, and identify subdominant orders as well as short-range fluctuations from the renormalization group flow. For spinless fermions we find that p-wave pairing dominates the phase diagram.     

Phase diagram of dipolar hard and soft spheres: manipulation of colloidal crystal structures by an external field

Phase diagrams of hard and soft spheres with a fixed dipole moment are determined by calculating the Helmholtz free energy using simulations. The pair potential is given by a dipole-dipole interaction plus a hard-core and a repulsive Yukawa potential for soft spheres. Our system models colloids in an external electric or magnetic field, with hard spheres corresponding to uncharged and soft spheres to charged colloids. The phase diagram of dipolar hard spheres shows fluid, face-centered-cubic (fcc), hexagonal-close-packed (hcp), and body-centered-tetragonal (bct) phases. The phase diagram of dipolar soft spheres exhibits, in addition to the above mentioned phases, a body-centered-orthorhombic (bco) phase, and it agrees well with the experimental phase diagram [Nature (London) 421, 513 (2003)]. Our results show that bulk hcp, bct, and bco crystals can be realized experimentally by applying an external field.     

Roughening and preroughening transitions in crystal surfaces with double-height steps

We investigate phase transitions in a solid-on-solid model where double-height steps as well as single-height steps are allowed. Without the double-height steps, repulsive interactions between up-up or down-down step pairs give rise to a disordered flat phase. When the double-height steps are allowed, two single-height steps can merge into a double-height step (step doubling). We find that the step doubling reduces repulsive interaction strength between single-height steps and that the disordered flat phase is suppressed. As a control parameter a step doubling energy is introduced, which is assigned to each step doubling vertex. From transfer matrix type finite-size-scaling studies of interface free energies, we obtain the phase diagram in the parameter space of the step energy, the interaction energy, and the step doubling energy.     

Stochastic ballistic annihilation and coalescence

We study a class of stochastic ballistic annihilation and coalescence models with a binary velocity distribution in one dimension. We obtain an exact solution for the density which reveals a universal phase diagram for the asymptotic density decay. By universal we mean that all models in the class are described by a single phase diagram spanned by two reduced parameters. The phase diagram reveals four regimes, two of which contain the previously studied cases of ballistic annihilation. The two new phases are a direct consequence of the stochasticity. The solution is obtained through a matrix product approach and builds on properties of a q-deformed harmonic oscillator algebra.     

Collapsed and Adsorbed States of a Directed Polymer Chain in Two Dimensions

A phase diagram for a surface-interacting long flexible partially-directed polymer chain in a two-dimensional poor solvent, where the possibility of collapse in the bulk exists, is determined using exact enumeration methods. We used a model of self-attracting self-avoiding walks and evaluated 30 steps in series. An intermediate phase between the desorbed collapsed and adsorbed expanded phases, having the conformation of a surface-attached globule, is found. The four phases, viz ., (i) desorbed expanded (DE), (ii) desorbed collapsed (DC), (iii) adsorbed expanded (AE), (iv) surface-attached globule (SAG), are found to meet at a multicritical point. These features are in agreement with those of an isotropic (or non-directed) polymer chain.     

Phase diagram of silicon from atomistic simulations

In this Letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond, liquid, beta-Sn, and Si34 clathrate phases are reported. We have employed efficient simulation techniques to calculate free energies and to numerically integrate the Clausius-Clapeyron equation, combined with a tight-binding model capable of an accuracy comparable to that of first-principles methods. The resulting phase diagram agrees well with the available experimental data.     

一维强相互作用极化费米子的相图

文章首先简要评述了目前强相互作用的极化冷费米原子体系的研究现状.在三维,人们对该体系基态存在着不同认识.为对这个问题有进一步了解,文章探讨了一维强相互作用极化费米气体.在均匀情况下,这是一个可积系统,可以得到该体系的一个严格相图.作者发现了一种非均匀的超流相在相空间占主导地位.在有外加束缚势的实验情况下,通过局域密度泛函近似,作者发现了两种新颖的相分离相.     

Disappearance of the gas-liquid phase transition for highly charged colloids

We calculate the full phase diagram of spherical charged colloidal particles using Monte Carlo free energy calculations. The system is described using the primitive model, consisting of explicit hard-sphere colloids and point counterions in a uniform dielectric continuum. We show that the gas-liquid critical point becomes metastable with respect to a gas-solid phase separation at colloid charges Q > or =20 times the counterion charge. Approximate free energy calculations with only one and four particles in the fluid and solid phases, respectively, are used to determine the critical line for highly charged colloids up to Q=2000. We propose the scaling law T*(c) approximately Q(1/2) for this critical temperature.     

Topological Mott insulators

We consider extended Hubbard models with repulsive interactions on a honeycomb lattice, and the transitions from the semimetal to Mott insulating phases at half-filling. Because of the frustrated nature of the second-neighbor interactions, topological Mott phases displaying the quantum Hall and the quantum spin Hall effects are found for spinless and spin fermion models, respectively. The mean-field phase diagram is presented and the fluctuations are treated within the random phase approximation. Renormalization group analysis shows that these states can be favored over the topologically trivial Mott insulating states.     

Ground state phase diagram of the infinite dimensional Hubbard model: A variational study

We use the Gutzwiller variational method to study the ground state phase diagram of the infinite dimensional Hubbard model, paying special attention to features associated with the Gaussian form of the tight binding band density of states. We only consider trial states for which the validity of the Gutzwiller approximation has been proven, i.e., the paramagnetic, ferromagnetic, and two-sublattice antiferromagnetic states. We map out the phase diagram numerically, and give approximate analytic arguments to explain the behaviour in the small-U, and large-U limits. We give two versions of the phase diagram: one restricted to homogeneous phases, and another when phase separation is allowed. In the latter case, a homogeneous antiferromagnetic state is found only at exact half-filling, where the state is also insulating. Off half-filling, four different regions are found: pure paramagnetic, and ferromagnetic states, as well as antiferromagnetic-paramagnetic, and antiferromagnetic-ferromagnetic mixed phases.Dedicated to Professor W. Brenig on the occasion of his 60th birthdayResearch performed within the program of the Sonderforschungsbereich 341 supported by the Deutsche Forschungsgemeinschaft     

Interacting walkers on the Cayley tree,and polymer statistics

We obtain the generating function for an ensemble of random walkers on the Cayley tree of coordination numberz. The pair interaction between walkers is taken into account. This forbids two walkers to occupy the same lattice point after an equal number of steps. Interacting polymer statistics results from this model if one associates time (or the number of steps) with an additional space coordinate. The limiting free energy appears in a form that corresponds to the phase transition of 3/2 order.     

The Phase Diagram of a Spin Glass Model

A spin glass problem on a Cayley tree with ferromagnetic interactions is solved rigorously. Using a level-I large deviation argument together with the martingale approach used by Buffet, Patrick and Pulé,⁽¹⁾ explicit expressions for the free energy are derived in different regions of the phase diagram. It is found that there are four phases: a paramagnetic phase, a spin-glass phase, a ferromagnetic phase and a mixed phase. The nature of the phase diagram depends on the power with which the ferromagnetic term occurs in the Hamiltonian.     

Equilibrium phase behavior of polydisperse hard spheres

We calculate the phase behavior of hard spheres with size polydispersity, using accurate free energies for the fluid and solid phases. Cloud and shadow curves are found exactly by the moment free energy method, but we also compute the complete phase diagram, taking full account of fractionation. In contrast to earlier, simplified treatments we find no point of equal concentration between fluid and solid or reentrant melting at higher densities. Rather, the fluid cloud curve continues to the largest polydispersity that we study (14%); from the equilibrium phase behavior a terminal polydispersity can thus be defined only for the solid, where we find it to be around 7%. At sufficiently large polydispersity, fractionation into several solid phases can occur, consistent with previous approximate calculations; we find, in addition, that coexistence of several solids with a fluid phase is also possible.     

Euler Walk on a Cayley Tree

We describe two possible regimes (dynamic phases) of the Euler walk on a Cayley tree: a condensed phase and a low-density phase. In the condensed phase the area of visited sites grows as a compact domain. In the low-density phase the proportion of visited sites decreases rapidly from one generation of the tree to the next. We describe in detail returns of the walker to the root and growth of the domain of visited sites in the condensed phase. We also investigate the critical behaviour of the model on the line separating the two regimes.     

Concurrence and entanglement entropy in a dimerised spin-1/2 two-leg ladder

We consider isotropic spin-1/2 two-leg ladders with dominant spatially-modulated rung exchanges. We study the effect of a uniform magnetic field on the ground state phase diagram of the model using perturbation theory and the numerical Lanczos method. The ground state phase diagram consists of two gapless Luttinger liquid (LL) and three gapped phases. Numerically, we calculate the concurrence between two spins and the entanglement entropy between legs. Numerical experiment shows that the gapless LL phases are fundamentally different. In the first LL phase, only spins on rungs are entangled, but in the second LL phase the spins on legs are long-distance entangled. Therefore, the concurrence between spins on legs can be considered as a function to distinguish the LL phases.     

The dissolution kinetics of free iron in Nd-Fe-B permanent magnet alloys

Three kinds of NdFeB alloys, near the Nd₂Fe₁₄B ( φ phase ) composition of the Fe-(Nd₂B) pseudobinary phase diagram, were used to study the kinetics of free iron dissolution in the matrix, which is extremely important for the attainment of high coercivity. The dissolution equations together with the time exponent, n( , ) and activation energies of rate constants, Q(34–40.9 kcal/mol) were derived. These indicate that the quantity of Nd-rich liquid phase plays an important role in the dissolution kinetics. For the ‘hypo-φ’ composition (Fe-rich), grain boundary diffusion dominates. For φ and ‘hyper-φ’ (Nd-rich) composition, interface reaction dominates. The low activation energies of this system are attributed to the activated effect of φ phase formation and liquid phase assisted grain boundary diffusion, it is found that there will be no free iron left after powder pulverizing and sintering of the commercial Nd₁₅Fe₇₇B₈ alloy.     

AlCuFe quasicrystals: Local electronic properties of these new industrial materials

We present room temperature ⁵⁷Fe Mössbauer centre (isomer) shift and electric field gradient (EFG) results in the Al_100-x-yCu_xFe_y icosahedral-quasicrystalline (i-) and crystalline phases. We have investigated the local electronic properties and atomic order along the existence domains of the quasicrystalline and approximant phases given by two close-lying parallel lines in the concentration diagram: the I-line, where the quasicrystal is stable, and the A-line, where the rhombohedral approximant is stable, and other high-order approximants (orthorhombic and pentagonal) as well as the quasicrystal phase are metastable. We have also studied a series of intermediate concentrations situated between the I- and A-lines retained in the metastable i-phase by quenching. It is found that the centre shift and EFG are linearly correlated to each other over the range of compositions and structures for both the I- and A-lines as well as the intermediate samples. This correlation results from systematic changes in the orbital occupations on Fe atoms with composition. We have investigated as well the new low-order cubic approximant phase containing Si. The results for this phase fall near to but not on the correlation line indicating small changes in the atomic binding as compared to the i- and high order approximant phases. In addition, we have studied several non-approximant phases which lie close to these phases in composition. The results for the non-approximant structures do not fall near the correlation line, indicating very different atomic binding.     

Critical and strong-coupling phases in one- and two-bath spin-boson models

For phase transitions in dissipative quantum impurity models, the existence of a quantum-to-classical correspondence has been discussed extensively. We introduce a variational matrix product state approach involving an optimized boson basis, rendering possible high-accuracy numerical studies across the entire phase diagram. For the sub-Ohmic spin-boson model with a power-law bath spectrum ∝ω(s), we confirm classical mean-field behavior for s<1/2, correcting earlier numerical renormalization-group results. We also provide the first results for an XY-symmetric model of a spin coupled to two competing bosonic baths, where we find a rich phase diagram, including both critical and strong-coupling phases for s<1, different from that of classical spin chains. This illustrates that symmetries are decisive for whether or not a quantum-to-classical correspondence exists.     

Phase diagram of a random tiling quasicrystal

We study the phase diagram of a two-dimensional random tiling model for quasicrystals. At proper concentrations the model has 8-fold rotational symmetry. Landau theory correctly gives most of the qualitative features of the phase diagram, which is in turn studied in detail numerically using a transfer matrix approach. We find that the system can enter the quasicrystal phase from many other crystalline and incommensurate phases through first-order or continuous transitions. Exact solutions are given in all phases except for the quasicrystal phase, and for the phase boundaries between them. We calculate numerically the phason elastic constants and entropy density, and confirm that the entropy density reaches its maximum at the point where phason strains are zero and the system possesses 8-fold rotational symmetry. In addition to the obvious application to quasicrystals, this study generalizes certain surface roughening models to two-dimensional surfaces in four dimensions.