Crossover between a displacive and an order-disorder phase transition

The phase transition in a three-dimensional array of classical anharmonic oscillators with harmonic nearest-neighbor coupling (discrete φ 4 model) is studied by Monte Carlo (MC) simulations and by analytical methods. The model allows us to choose a single dimensionless parameter a determining completely the behavior of the system. Changing a from 0 to + ∞ allows to go continuously from the displacive to the order-disorder limit. We calculate the transition temperature T c and the temperature dependence of the order parameter down to T = 0 for a wide range of the parameter a. The T c from MC calculations shows an excellent agreement with the known asymptotic values for small and large a. The obtained MC results are further compared with predictions of the mean-field and independent-mode approximations as well as with predictions of our own approximation scheme. In this approximation, we introduce an auxiliary system, which yields approximately the same temperature behavior of the order parameter, but allows the decoupling of the phonon modes. Our approximation gives the value of T c within an error of 5% and satisfactorily describes the temperature dependence of the order parameter for all values of a

Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia

The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are calculated using an empirical, self-consistent, orthogonal tight-binding (SC-TB) model, which includes atomic polarizabilities up to the quadrupolar level. A first set of standard MD calculations shows that, on increasing temperature, one particular vibrational frequency softens. The temperature evolution of the free energy surfaces around the phase transition is then studied with a second set of calculations. These combine the thermodynamic integration technique with constrained MD simulations. The results seem to support the thesis of a second-order phase transition but with unusual, very anharmonic behaviour above the transition temperature

Lattice models and Landau theory for type II incommensurate crystals

Ground state properties and phonon dispersion curves of a classical linear chain model describing a crystal with an incommensurate phase are studied. This model is the DIFFOUR (discrete frustrated phi4) model with an extra fourth-order term added to it. The incommensurability in these models may arise if there is frustration between nearest-neighbor and next-nearest-neighbor interactions. We discuss the effect of the additional term on the phonon branches and phase diagram of the DIFFOUR model. We find some features not present in the DIFFOUR model such as the renormalization of the nearest-neighbor coupling. Furthermore the ratio between the slopes of the soft phonon mode in the ferroelectric and paraelectric phase can take on values different from -2. Temperature dependences of the parameters in the model are different above and below the paraelectric transition, in contrast with the assumptions made in Landau theory. In the continuum limit this model reduces to the Landau free energy expansion for type II incommensurate crystals and it can be seen as the lowest-order generalization of the simplest Lifshitz-point model. Part of the numerical calculations have been done by an adaption of the Effective Potential Method, orginally used for models with nearest-neighbor interaction, to models with also next-nearest-neighbor interactions.Comment: 33 pages, 7 figures, RevTex, submitted to Phys. Rev.

The theory of structural phase transitions with particular reference to mullite

Available from British Library Document Supply Centre- DSC:D062240 / BLDSC - British Library Document Supply CentreSIGLEGBUnited Kingdo

The kinetic rate law for a Phi<SUP>4</SUP> model in the order/disorder limit

A kinetic rate law is established for a Phi <SUP>4</SUP> model on a lattice when the system is initially placed in a configurational state far away from thermal equilibrium. The discussion is based on a Fokker-Planck equation, which is used for describing the relaxation of the non-conserved order parameter. On applying a mean-field approximation, the N coupled integro-differential equations reduce to one self-consistent equation for the order parameter. The relaxation of the order parameter in a quenching procedure is next compared with a molecular dynamic simulation of the same approximate potential. The agreement is excellent. Finally, in the limit of a very deep on-site potential, the rate equation of the order parameter is shown to reduce to the well known Glauber equation for a two-state Ising system and by following the Kramers treatment, one also deduces the rate of jumps from one well to the other. The latter rate is found to be small, as expected. Also considered in brief is the conserved order parameter relaxation behaviour in the order/disorder limit, which is shown to yield the Kawasaki rate equation

Scaling behavior in disordered sandpile automata

We study numerically the scaling behavior of disordered sandpile automata with preferred direction on a two-dimensional square lattice. We consider two types of bulk defects that modify locally the dynamic rule: (i) a random distribution of holes, through which sand grains may leave the system, and (ii) several models with a random distribution of critical heights. We find that at large time and length scales the self-organized critical behavior, proved exactly in the pure model, is lost for any finite concentration of defects both in the model of random holes and in those models of random critical heights in which the dynamic rule violates the height conservation law. In the case of the random critical height model with the height-conserving dynamics, we find that self-organized criticality holds for the entire range of concentrations of defects, and it belongs to the same universality class as the pure model. In the case of random holes we analyze the scaling properties of the probability distributions P(T,p,L) and D(s,p,L) of avalanches of duration larger than T and size larger than s, respectively, at lattices with linear size L and concentration of defect sites p. We find that in general the following scaling forms apply: P(T)=T-αscrP(T/x,T/L) and D(s)=s-τscrD(s/m,s/Lν), where x≡x(p) and m≡m(p) are the characteristic duration (length) and the characteristic size (mass) of avalanches for a given concentration of defects. The power-law behavior of the distributions still persists for length scales

Evidence of a coupled electron-phonon liquid in NbGe₂

Whereas electron-phonon scattering relaxes the electron’s momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platform for observing electron hydrodynamics. Here we present evidence of an electron-phonon liquid in the transition metal ditetrelide, NbGe2, from three different experiments. First, quantum oscillations reveal an enhanced quasiparticle mass, which is unexpected in NbGe2 with weak electron-electron correlations, hence pointing at electron-phonon interactions. Second, resistivity measurements exhibit a discrepancy between the experimental data and standard Fermi liquid calculations. Third, Raman scattering shows anomalous temperature dependences of the phonon linewidths that fit an empirical model based on phonon-electron coupling. We discuss structural factors, such as chiral symmetry, short metallic bonds, and a low-symmetry coordination environment as potential design principles for materials with coupled electron-phonon liquid

Probing intraband excitations in ZrTe₅: A high-pressure infrared and transport study

Zirconium pentatetelluride, ZrTe5, shows remarkable sensitivity to hydrostatic pressure. In this work we address the high-pressure transport and optical properties of this compound, on samples grown by flux and chemical vapor transport. The high-pressure resistivity is measured up to 2 GPa, and the infrared transmission up to 9 GPa. The dc conductivity anisotropy is determined using a microstructured sample. Together, the transport and optical measurements allow us to discern band parameters with and without the hydrostatic pressure, in particular the Fermi level, and the effective mass in the less conducting, out-of-plane direction. The results are interpreted within a simple two-band model characterized by a Dirac-type, linear in-plane band dispersion, and a parabolic out-of-plane dispersion

Understanding the mechanisms of efficacy of fecal microbiota transplantation in the treatment of Clostridium Difficile infection: the potential role of bile-metabolising enzymes

Zirconium pentatetelluride, ZrTe5, shows remarkable sensitivity to hydrostatic pressure. In this work we address the high-pressure transport and optical properties of this compound, on samples grown by flux and chemical vapor transport. The high-pressure resistivity is measured up to 2 GPa, and the infrared transmission up to 9 GPa. The dc conductivity anisotropy is determined using a microstructured sample. Together, the transport and optical measurements allow us to discern band parameters with and without the hydrostatic pressure, in particular the Fermi level, and the effective mass in the less conducting, out-of-plane direction. The results are interpreted within a simple two-band model characterized by a Dirac-type, linear in-plane band dispersion, and a parabolic out-of-plane dispersion