Numerical study of the Ginzburg-Landau-Langevin equation: coherent structures and noise perturbation theory

Pós-graduação em Física - IFT

Phenomenological Ginzburg-Landau-like theory for superconductivity in the cuprates

We propose and develop here a phenomenological Ginzburg-Landau-like theory of cuprate high-temperature superconductivity. The free energy of a cuprate superconductor is expressed as a functional F of the complex spin-singlet pair amplitude psi(ij) equivalent to psi(m) = Delta(m) exp(i phi(m)), where i and j are nearest-neighbor sites of the square planar Cu lattice in which the superconductivity is believed to primarily reside, and m labels the site located at the center of the bond between i and j. The system is modeled as a weakly coupled stack of such planes. We hypothesize a simple form FDelta, phi] = Sigma(m)A Delta(2)(m) + (B/2)Delta(4)(m)] + C Sigma(< mn >) Delta(m) Delta(n) cos(phi(m) - phi(n)) for the functional, where m and n are nearest-neighbor sites on the bond-center lattice. This form is analogous to the original continuum Ginzburg-Landau free-energy functional; the coefficients A, B, and C are determined from comparison with experiments. A combination of analytic approximations, numerical minimization, and Monte Carlo simulations is used to work out a number of consequences of the proposed functional for specific choices of A, B, and C as functions of hole density x and temperature T. There can be a rapid crossover of <Delta(m)> from small to large values as A changes sign from positive to negative on lowering T; this crossover temperature T-ms(x) is identified with the observed pseudogap temperature T*(x). The thermodynamic superconducting phase-coherence transition occurs at a lower temperature T-c(x), and describes superconductivity with d-wave symmetry for positive C. The calculated T-c(x) curve has the observed parabolic shape. The results for the superfluid density rho(s)(x, T), the local gap magnitude <Delta(m)>, the specific heat C-v(x, T) (with and without a magnetic field), as well as vortex properties, all obtained using the proposed functional, are compared successfully with experiments. We also obtain the electron spectral density as influenced by the coupling between the electrons and the correlation function of the pair amplitude calculated from the functional, and compare the results successfully with the electronic spectrum measured through angle resolved photoemission spectroscopy (ARPES). For the specific heat, vortex structure, and electron spectral density, only some of the final results are reported here; the details are presented in subsequent papers.

Conjectures about phase turbulence in the complex Ginzburg-Landau equation

In the complex Ginzburg-Landau equation, we consider possible ''phase turbulent'' regimes, where asymptotic correlations are controlled by phase fluctuations rather than by topological defects. Conjecturing that the decay of such correlations is governed by the Kardar-Parisi-Zhang (KPZ) model of growing interfaces, we derive the following results: (1) A scaling ansatz implies that equal-time spatial correlations in 1d, 2d, and 3d decay like e(-Ax2 zeta), where A is a nonuniversal constant, and zeta=1/2 in 1d. (2) Temporal correlations decay as exp(-t(2 beta)h(t/L(z))), with the scaling law <(beta)over bar> = <(zeta)over bar>/z, where z = 3/2, 1.58..., and 1.66..., for d = 1,2, and 3 respectively. The scaling function h(y) approaches a constant as y --> 0, and behaves like y(2(beta-<(beta)over bar>)), for large y. If in 3d the associated KPZ model turns out to be in its weak-coupling (''smooth'') phase, then, instead of the above behavior, the CGLE exhibits rotating long-range order whose connected correlations decay like 1/x in space or 1/t(1/2) in time. (3) For system sizes, L, and times t respectively less than a crossover length, L(c), and time, t(c), correlations are governed by the free-field or Edwards-Wilkinson (EW) equation, rather than the KPZ model. In 1d, we find that L(c) is large: L(c) similar to 35,000; for L < L(c) we show numerical evidence for stretched exponential decay of temporal correlations with an exponent consistent with the EW value beta(EW)= 1/4.

GINZBURG-LANDAU LIKE THEORY OF HIGH TEMPERATURE SUPERCONDUCTIVITY IN THE CUPRATES: EMERGENT d-WAVE ORDER

High temperature superconductivity in the cuprates remains one of the most widely investigated, constantly surprising and poorly understood phenomena in physics. Here, we describe briefly a new phenomenological theory inspired by the celebrated description of superconductivity due to Ginzburg and Landau and believed to describe its essence. This posits a free energy functional for the superconductor in terms of a complex order parameter characterizing it. We propose that there is, for superconducting cuprates, a similar functional of the complex, in plane, nearest neighbor spin singlet bond (or Cooper) pair amplitude psi(ij). Further, we suggest that a crucial part of it is a (short range) positive interaction between nearest neighbor bond pairs, of strength J'. Such an interaction leads to nonzero long wavelength phase stiffness or superconductive long range order, with the observed d-wave symmetry, below a temperature T-c similar to zJ' where z is the number of nearest neighbors; d-wave superconductivity is thus an emergent, collective consequence. Using the functional, we calculate a large range of properties, e. g., the pseudogap transition temperature T* as a function of hole doping x, the transition curve T-c(x), the superfluid stiffness rho(s)(x, T), the specific heat (without and with a magnetic field) due to the fluctuating pair degrees of freedom and the zero temperature vortex structure. We find remarkable agreement with experiment. We also calculate the self-energy of electrons hopping on the square cuprate lattice and coupled to electrons of nearly opposite momenta via inevitable long wavelength Cooper pair fluctuations formed of these electrons. The ensuing results for electron spectral density are successfully compared with recent experimental results for angle resolved photo emission spectroscopy (ARPES), and comprehensively explain strange features such as temperature dependent Fermi arcs above T-c and the ``bending'' of the superconducting gap below T-c.

Modelo de Ginzburg-Landau a partir da teoria de campos a temperatura finita

Neste trabalho, utilizamos o formalismo de teorias quânticas de campos a temperatura finita, tal como desenvolvidas por Matsubara, aplicado a uma hamiltoniana de N campos escalares com autointeração quártica a N grande. Obtém-se uma expressão, na primeira aproximação quântica, para o coeficiente do termo quadrático da hamiltoniana ("massa quadrada"), renormalizado, como função da temperatura. A partir dela, estudamos o processo de quebra espontânea de simetria. Por outro lado, a mesma hamiltoniana é conhecida como modelo de Ginzburg-Landau na literatura de matéria condensada, e que permite o estudo de transições de fase em materiais ferromagnéticos. A temperatura é introduzida através do termo quadrático na hamiltoniana, de forma linear: é proporcional à diferença entre a variável de temperatura e a temperatura crítica. Tal modelo, porém, possui validade apenas na regi~ao de temperaturas próximas à criticalidade. Como resultado de nossos cálculos na teoria de campos a temperatura finita, observamos que, numa faixa de valores em torno da temperatura crítica, a massa quadrática pode ser aproximada por uma relação linear em relação à variável de temperatura. Isso evidencia a compatibilidade da abordagem de Ginzburg-Landau, na vizinhança da criticalidade, com respeito ao formalismo de campos a temperatura finita. Discutimos também os efeitos causados pela presença de um potencial químico no sistema.

NOISE and ULTRAVIOLET DIVERGENCES IN SIMULATIONS of GINZBURG-LANDAU-LANGEVIN TYPE of EQUATIONS

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Numerical approximation of the Ginzburg-Landau equation with memory effects in the dynamics of phase transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Numerical simulation of Ginzburg-Landau-Langevin equations

This work is concerned with non-equilibrium phenomena, with focus on the numerical simulation of the relaxation of non-conserved order parameters described by stochastic kinetic equations known as Ginzburg-Landau-Langevin (GLL) equations. We propose methods for solving numerically these type of equations, with additive and multiplicative noises. Illustrative applications of the methods are presented for different GLL equations, with emphasis on equations incorporating memory effects.

Temperature-dependent vortex motion in a square mesoscopic superconducting cylinder: Ginzburg-Landau calculations

In this work we investigate the dynamics of vortices in a square mesoscopic superconductor. As time evolves we show how the vortices are nucleated into the sample to form a multivortex, single vortex, and giant vortex states. We illustrate how the vortices move around at the transition fields before they accommodate into an equilibrium configuration. We also calculate the magnetization and the free energy as functions of the applied magnetic field for several values of temperature. In addition, we evaluate the upper critical field.

Influência de uma fenda na dinâmica de vórtices utilizando a teoria de Ginzburg-Landau dependente do temp

Pós-graduação em Ciência dos Materiais - FEIS

Numerical solution of the time dependent Ginzburg-Landau equations for mixed (d plus s)-wave superconductors

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Superconducting properties of a parallelepiped mesoscopic superconductor: a comparative study between the 2D and 3D Ginzburg-Landau models

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Um estudo sobre transições de fase dinâamicas e equações estocásticas de Ginzburg-Landau-Langevin

Pós-graduação em Física - IFT

Defect chaos and bursts: Hexagonal rotating convection and the complex Ginzburg-Landau equation

We employ numerical computations of the full Navier-Stokes equations to investigate non-Boussinesq convection in a rotating system using water as the working fluid. We identify two regimes. For weak non- Boussinesq effects the Hopf bifurcation from steady to oscillating (whirling) hexagons is supercritical and typical states exhibit defect chaos that is systematically described by the cubic complex Ginzburg-Landau equation. For stronger non-Boussinesq effects the Hopf bifurcation becomes subcritical and the oscil- lations exhibit localized chaotic bursting, which is modeled by a quintic complex Ginzburg-Landau equation.

Coupled Nonlinear Ginzburg-Landau and Mechanics Model for Martensitic Transformations in Polycrystals

Las transformaciones martensíticas (MT) se definen como un cambio en la estructura del cristal para formar una fase coherente o estructuras de dominio multivariante, a partir de la fase inicial con la misma composición, debido a pequeños intercambios o movimientos atómicos cooperativos. En el siglo pasado se han descubierto MT en diferentes materiales partiendo desde los aceros hasta las aleaciones con memoria de forma, materiales cerámicos y materiales inteligentes. Todos muestran propiedades destacables como alta resistencia mecánica, memoria de forma, efectos de superelasticidad o funcionalidades ferroicas como la piezoelectricidad, electro y magneto-estricción etc. Varios modelos/teorías se han desarrollado en sinergia con el desarrollo de la física del estado sólido para entender por qué las MT generan microstructuras muy variadas y ricas que muestran propiedades muy interesantes. Entre las teorías mejor aceptadas se encuentra la Teoría Fenomenológica de la Cristalografía Martensítica (PTMC, por sus siglas en inglés) que predice el plano de hábito y las relaciones de orientación entre la austenita y la martensita. La reinterpretación de la teoría PTMC en un entorno de mecánica del continuo (CM-PTMC) explica la formación de los dominios de estructuras multivariantes, mientras que la teoría de Landau con dinámica de inercia desentraña los mecanismos físicos de los precursores y otros comportamientos dinámicos. La dinámica de red cristalina desvela la reducción de la dureza acústica de las ondas de tensión de red que da lugar a transformaciones débiles de primer orden en el desplazamiento. A pesar de las diferencias entre las teorías estáticas y dinámicas dado su origen en diversas ramas de la física (por ejemplo mecánica continua o dinámica de la red cristalina), estas teorías deben estar inherentemente conectadas entre sí y mostrar ciertos elementos en común en una perspectiva unificada de la física. No obstante las conexiones físicas y diferencias entre las teorías/modelos no se han tratado hasta la fecha, aun siendo de importancia crítica para la mejora de modelos de MT y para el desarrollo integrado de modelos de transformaciones acopladas de desplazamiento-difusión. Por lo tanto, esta tesis comenzó con dos objetivos claros. El primero fue encontrar las conexiones físicas y las diferencias entre los modelos de MT mediante un análisis teórico detallado y simulaciones numéricas. El segundo objetivo fue expandir el modelo de Landau para ser capaz de estudiar MT en policristales, en el caso de transformaciones acopladas de desplazamiento-difusión, y en presencia de dislocaciones. Comenzando con un resumen de los antecedente, en este trabajo se presentan las bases físicas de los modelos actuales de MT. Su capacidad para predecir MT se clarifica mediante el ansis teórico y las simulaciones de la evolución microstructural de MT de cúbicoatetragonal y cúbicoatrigonal en 3D. Este análisis revela que el modelo de Landau con representación irreducible de la deformación transformada es equivalente a la teoría CM-PTMC y al modelo de microelasticidad para predecir los rasgos estáticos durante la MT, pero proporciona una mejor interpretación de los comportamientos dinámicos. Sin embargo, las aplicaciones del modelo de Landau en materiales estructurales están limitadas por su complejidad. Por tanto, el primer resultado de esta tesis es el desarrollo del modelo de Landau nolineal con representación irreducible de deformaciones y de la dinámica de inercia para policristales. La simulación demuestra que el modelo propuesto es consistente fcamente con el CM-PTMC en la descripción estática, y también permite una predicción del diagrama de fases con la clásica forma ’en C’ de los modos de nucleación martensítica activados por la combinación de temperaturas de enfriamiento y las condiciones de tensión aplicada correlacionadas con la transformación de energía de Landau. Posteriomente, el modelo de Landau de MT es integrado con un modelo de transformación de difusión cuantitativa para elucidar la relajación atómica y la difusión de corto alcance de los elementos durante la MT en acero. El modelo de transformaciones de desplazamiento y difusión incluye los efectos de la relajación en borde de grano para la nucleación heterogenea y la evolución espacio-temporal de potenciales de difusión y movilidades químicas mediante el acoplamiento de herramientas de cálculo y bases de datos termo-cinéticos de tipo CALPHAD. El modelo se aplica para estudiar la evolución microstructural de aceros al carbono policristalinos procesados por enfriamiento y partición (Q&P) en 2D. La microstructura y la composición obtenida mediante la simulación se comparan con los datos experimentales disponibles. Los resultados muestran el importante papel jugado por las diferencias en movilidad de difusión entre la fase austenita y martensita en la distibución de carbono en las aceros. Finalmente, un modelo multi-campo es propuesto mediante la incorporación del modelo de dislocación en grano-grueso al modelo desarrollado de Landau para incluir las diferencias morfológicas entre aceros y aleaciones con memoria de forma con la misma ruptura de simetría. La nucleación de dislocaciones, la formación de la martensita ’butterfly’, y la redistribución del carbono después del revenido son bien representadas en las simulaciones 2D del estudio de la evolución de la microstructura en aceros representativos. Con dicha simulación demostramos que incluyendo las dislocaciones obtenemos para dichos aceros, una buena comparación frente a los datos experimentales de la morfología de los bordes de macla, la existencia de austenita retenida dentro de la martensita, etc. Por tanto, basado en un modelo integral y en el desarrollo de códigos durante esta tesis, se ha creado una herramienta de modelización multiescala y multi-campo. Dicha herramienta acopla la termodinámica y la mecánica del continuo en la macroescala con la cinética de difusión y los modelos de campo de fase/Landau en la mesoescala, y también incluye los principios de la cristalografía y de la dinámica de red cristalina en la microescala. ABSTRACT Martensitic transformation (MT), in a narrow sense, is defined as the change of the crystal structure to form a coherent phase, or multi-variant domain structures out from a parent phase with the same composition, by small shuffles or co-operative movements of atoms. Over the past century, MTs have been discovered in different materials from steels to shape memory alloys, ceramics, and smart materials. They lead to remarkable properties such as high strength, shape memory/superelasticity effects or ferroic functionalities including piezoelectricity, electro- and magneto-striction, etc. Various theories/models have been developed, in synergy with development of solid state physics, to understand why MT can generate these rich microstructures and give rise to intriguing properties. Among the well-established theories, the Phenomenological Theory of Martensitic Crystallography (PTMC) is able to predict the habit plane and the orientation relationship between austenite and martensite. The re-interpretation of the PTMC theory within a continuum mechanics framework (CM-PTMC) explains the formation of the multivariant domain structures, while the Landau theory with inertial dynamics unravels the physical origins of precursors and other dynamic behaviors. The crystal lattice dynamics unveils the acoustic softening of the lattice strain waves leading to the weak first-order displacive transformation, etc. Though differing in statics or dynamics due to their origins in different branches of physics (e.g. continuum mechanics or crystal lattice dynamics), these theories should be inherently connected with each other and show certain elements in common within a unified perspective of physics. However, the physical connections and distinctions among the theories/models have not been addressed yet, although they are critical to further improving the models of MTs and to develop integrated models for more complex displacivediffusive coupled transformations. Therefore, this thesis started with two objectives. The first one was to reveal the physical connections and distinctions among the models of MT by means of detailed theoretical analyses and numerical simulations. The second objective was to expand the Landau model to be able to study MTs in polycrystals, in the case of displacive-diffusive coupled transformations, and in the presence of the dislocations. Starting with a comprehensive review, the physical kernels of the current models of MTs are presented. Their ability to predict MTs is clarified by means of theoretical analyses and simulations of the microstructure evolution of cubic-to-tetragonal and cubic-to-trigonal MTs in 3D. This analysis reveals that the Landau model with irreducible representation of the transformed strain is equivalent to the CM-PTMC theory and microelasticity model to predict the static features during MTs but provides better interpretation of the dynamic behaviors. However, the applications of the Landau model in structural materials are limited due its the complexity. Thus, the first result of this thesis is the development of a nonlinear Landau model with irreducible representation of strains and the inertial dynamics for polycrystals. The simulation demonstrates that the updated model is physically consistent with the CM-PTMC in statics, and also permits a prediction of a classical ’C shaped’ phase diagram of martensitic nucleation modes activated by the combination of quenching temperature and applied stress conditions interplaying with Landau transformation energy. Next, the Landau model of MT is further integrated with a quantitative diffusional transformation model to elucidate atomic relaxation and short range diffusion of elements during the MT in steel. The model for displacive-diffusive transformations includes the effects of grain boundary relaxation for heterogeneous nucleation and the spatio-temporal evolution of diffusion potentials and chemical mobility by means of coupling with a CALPHAD-type thermo-kinetic calculation engine and database. The model is applied to study for the microstructure evolution of polycrystalline carbon steels processed by the Quenching and Partitioning (Q&P) process in 2D. The simulated mixed microstructure and composition distribution are compared with available experimental data. The results show that the important role played by the differences in diffusion mobility between austenite and martensite to the partitioning in carbon steels. Finally, a multi-field model is proposed by incorporating the coarse-grained dislocation model to the developed Landau model to account for the morphological difference between steels and shape memory alloys with same symmetry breaking. The dislocation nucleation, the formation of the ’butterfly’ martensite, and the redistribution of carbon after tempering are well represented in the 2D simulations for the microstructure evolution of the representative steels. With the simulation, we demonstrate that the dislocations account for the experimental observation of rough twin boundaries, retained austenite within martensite, etc. in steels. Thus, based on the integrated model and the in-house codes developed in thesis, a preliminary multi-field, multiscale modeling tool is built up. The new tool couples thermodynamics and continuum mechanics at the macroscale with diffusion kinetics and phase field/Landau model at the mesoscale, and also includes the essentials of crystallography and crystal lattice dynamics at microscale.