Orientador: Maurice de Koning / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-08-18T18:05:04Z (GMT). No. of bitstreams: 1 Barrozo_AlexandreHernandes_M.pdf: 4359405 bytes, checksum: c11339c45a35270724d3ee11084432af (MD5) Previous issue date: 2011 / Resumo: Fizemos estudos de uma nova técnica proposta para amostrar o ensemble canônico [H. Dammak et al., Phys. Rev. Lett. 103,190601 (2009)], capaz de amostrar flutuações quânticas através de Dinâmica Molecular(DM) clássica. Esta técnica é baseada nos termostatos estocásticos clássicos, que se baseiam nas equações de Langevin, com a diferença de usar um ruído com correlação temporal, ao invés de ruído branco. Aplicamos esta técnica para o cálculo de grandezas termodinâmicas de sistemas cuja solução analítica (ou numérica) é conhecida. Mais especificamente, focamos o estudo no cálculo de energias livres através de integração termodinâmica fora do equilíbrio. Neste trabalho também desenvolvemos um método que nos permite alterar a temperatura do termostato ao longo da simulação. Este método é baseado no reescalonamento do ruído aleatório que constitui este termostato quântico. Mostramos aqui que, apesar de termos excelentes resultados para o caso do oscilador harmônico, esta técnica apresenta falhas no que se diz respeito a potenciais anarmônicos, amostrando distribuições fundamentalmente incorretas / Abstract: We study a new method devised to sample the canonical ensemble [H. Dammak et al., Phys. Rev. Lett. 103,190601 (2009)], which includes quantum uctuations by means of classical Molecular Dynamics. This method is based on classical stochastic thermostats, except that it uses colored noise, instead of a white one. We apply this method to compute thermodynamical properties of systems whose analytical (or numerical) solution for the Schr odinger equation is known. Specifically, we focus on free-energy calculations using non-equilibrium thermodynamics integration. In this work, we also develop a technique that allows one to change the thermostat's temperature during the simulation. This technique is based on rescaling the random noise sequence that constitutes the thermostat. We show that, although we have excelent results for the harmonic oscillator case, problems arise while studying anharmonic potentials, in which the method sample distributions that are fundamentally incorrect / Mestrado / Física Estatistica e Termodinamica / Mestre em Física

The topic of this thesis is a mathematically rigorous derivation of formulae for the magnetic force which is exerted on a part of a bounded magnetized body by its surrounding. Firstly, the magnetic force is considered within a continuous system based on macroscopic magnetostatics. The force formula in this setting is called Brown's force formula referring to W. F. Brown, who gave a mainly physically motivated discussion of it. This formula contains a surface integral which shows a nonlinear dependence on the normal. Brown assumes the existence of an additional term in the surface force which cancels the nonlinearity to allow an application of Cauchy's theorem in continuum mechanics to a magnetoelastic material. The proof of Brown's formula which is given in this work involves a suitable regularization of a hypersingular kernel and uses singular integral methods. Secondly, we consider a discrete, periodic setting of magnetic dipoles and formulate the force between a part of a bounded set and its surrounding. In order to pass to the continuum limit we start from the usual force formula for interacting magnetic dipoles. It turns out that the limit of the discrete force is different from Brown's force formula. One obtains an additional nonlinear surface term which allows one to regard Brown's assumption on the surface force as a consequence of the atomistic approach. Due to short range effects one obtains moreover an additional linear surface term in the continuum limit of the discrete force. This term contains a certain lattice sum which depends on a hypersingular kernel and the underlying lattice structure.

The topic of this thesis is a mathematically rigorous derivation of formulae for the magnetic force which is exerted on a part of a bounded magnetized body by its surrounding. Firstly, the magnetic force is considered within a continuous system based on macroscopic magnetostatics. The force formula in this setting is called Brown''s force formula referring to W. F. Brown, who gave a mainly physically motivated discussion of it. This formula contains a surface integral which shows a nonlinear dependence on the normal. Brown assumes the existence of an additional term in the surface force which cancels the nonlinearity to allow an application of Cauchy''s theorem in continuum mechanics to a magnetoelastic material. The proof of Brown''s formula which is given in this work involves a suitable regularization of a hypersingular kernel and uses singular integral methods. Secondly, we consider a discrete, periodic setting of magnetic dipoles and formulate the force between a part of a bounded set and its surrounding. In order to pass to the continuum limit we start from the usual force formula for interacting magnetic dipoles. It turns out that the limit of the discrete force is different from Brown''s force formula. One obtains an additional nonlinear surface term which allows one to regard Brown''s assumption on the surface force as a consequence of the atomistic approach. Due to short range effects one obtains moreover an additional linear surface term in the continuum limit of the discrete force. This term contains a certain lattice sum which depends on a hypersingular kernel and the underlying lattice structure. / Das Thema dieser Arbeit ist eine mathematisch strenge Herleitung von Formeln für die magnetische Kraft, die auf einen Teil eines beschränkten, magnetischen Körpers durch seine Umgebung ausgeübt wird. Zunächst wird die magnetische Kraft in einem kontinuierlichen System auf Grundlage der makroskopischen Magnetostatik betrachtet. Mit Bezug auf W. F. Brown, der eine vor allem physikalisch motivierte Herleitung der Kraftformel gegeben hat, wird diese auch Brownsche Kraftformel genannt. Das Oberflächenintegral in dieser Formel zeigt eine nichtlineare Abhängigkeit von der Normalen. Um Cauchys Theorem aus der Kontinuumsmechanik in einem magnetoelastischen Material anwenden zu können, nimmt Brown an, dass die Oberflächenkraft einen zusäatzlichen Term enthält, der den nichtlinearen Ausdruck aufhebt. Der Beweis der Brownschen Kraftformel in dieser Arbeit beruht auf einer geeigneten Regularisierung eines hypersingulären Kerns und benutzt Methoden für singuläre Integrale. Danach gehen wir von einem diskreten, periodischen System von magnetischen Dipolen aus und betrachten die Kraft zwischen einem Teil einer beschränkten Menge und der Umgebung. Um zum Kontinuumslimes überzugehen, starten wir von der üblichen Kraftformel für wechselwirkende magnetische Dipole. Es zeigt sich, dass sich der Limes der diskreten Kraft von der Brownschen Kraftformel unterscheidet. Man erhält einen zusätzlichen nichtlinearen Oberflächenterm, der es ermöglicht, Browns Annahme als Konsequenz des atomistischen Zugangs zu sehen. Kurzreichweitige Effekte führen zudem zu einem linearen Oberflächenterm im Kontinuumlimes der diskreten Kraft. Dieser Zusatzterm enthält eine gewisse Gittersumme, die von einem hypersingulären Kern und der Struktur des zugrundeliegenden Gitters abhängt.

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The workshop is composed of two main parts: the first part devoted to atomistic Monte Carlo simulations and the second part devoted to the Phase Field modelling. In each part a lecture will be accompanied by exercise activities.

Ordered intermetallics based on transition metal aluminides have been proposed as structural materials for advanced aerospace applications. The development of these materials, which have the advantages of low density and high operating temperatures, have been focused on the aluminides of titanium, nickel and iron. Though these materials exhibit attractive properties at elevated temperatures, their utilization is limited due to their propensity for low temperature fracture and susceptibility to decreased ductility due to environmental effects. A major embrittlement mechanism at ambient temperatures in these aluminides has been by the loss of cohesive strength at the interfaces (intergranular failure). This study focuses on this mechanism of failure, by undertaking a systematic study of the energies and structures of specific grain boundaries in some of these compounds. The relaxed atomistic grain boundary structures in B2 aluminides, FeAl, NiAl and CoAl and <I>L</I>1₀ γ-TiAl were investigated using molecular statics and embedded atom potentials in order to explore general trends for a series of B2 compounds as well as TiAl. The potentials used correctly predict the proper mechanism of compositional disorder of these compounds. Using these potentials, point defects, free surface energies and various grain boundary structures of similar energies in three B2 compounds, FeAl, NiAl and CoAl were studied. These B2 alloys exhibited increasing anti-phase boundary energies respectively. The misorientations chosen for detailed study correspond to the Σ5(310) and Σ5(210) boundaries. These boundaries were investigated with consideration given to possible variations in the local chemical composition. The effects of both boundary stoichiometry and bulk stoichiometry on grain boundary energetics were also considered. Defect energies were calculated for boundaries contained in both stoichiometric and off-stoichiometric bulk. The surface energies for these aluminides were also calculated so that trends concerning the cohesive energy of the boundaries could be studied. The implications of stoichiometry, the multiplicity of the boundary structures and possible transformations between them for grain boundary brittleness are also discussed. / Ph. D.

Intrinsic quantum Thermodynamics (IQT) is a theory that unifies thermodynamics and quantum mechanics into a single theory. Its mathematical framework, steepest-entropy-ascent quantum thermodynamics (SEAQT), can be used to model and describe the non-equilibrium phenomenon of diffusion based on the principle of steepest-entropy ascent. The research presented in this dissertation demonstrates the capability of this framework to model and describe diffusion at atomistic levels and is used here to develop a non-equilibrium-based model for an isolated system in which He3 diffuses in He4. The model developed is able to predict the non-equilibrium and equilibrium characteristics of diffusion as well as capture the differences in behavior of fermions (He3) and bosons (He4). The SEAQT framework is also used to develop the transient and steady-state model for an open system in which oxygen diffuses through a tin anode. The two forms of the SEAQT equation of motion are used. The first, which only involves a dissipation term, is applied to the state evolution of the isolated system as its state relaxes from some initial non-equilibrium state to stable equilibrium. The second form, the so-called extended SEAQT equation of motion, is applied to the transient state evolution of an open system undergoing a dissipative process as well mass-interactions with two mass reservoirs. In this case, the state of the system relaxes from some initial transient state to steady state. Model predictions show that the non-equilibrium thermodynamic path that the isolated system takes significantly alters the diffusion data from that of the equilibrium-based models for isolated atomistic-level systems found in literature. Nonetheless, the SEAQT equilibrium predications for He3 and He4 capture the same trends as those found in the literature providing a point of validation for the SEAQT framework. As to the SEAQT results for the open system, there is no data in the literature with which to compare since the results presented here are completely original to this work. / Ph. D.