Orientador: Maurice de Koning / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-08-26T09:46:10Z (GMT). No. of bitstreams: 1 LandinezBorda_EdgarJosue_D.pdf: 16266231 bytes, checksum: 7240bfb0050d5a5b6df4d1741c7e9f54 (MD5) Previous issue date: 2014 / Resumo: Esta Tese aborda o problema de determinar propriedades mecânicas fundamentais de 4 He solido na fase hcp usando simulação atomística. Tais propriedades têm sido associadas à possível existência de uma fase cristalina superfluida conhecida como super-solidez. Embora experimentos sofisticados investigando propriedades mecânicas do Hélio sólido têm sido realizados, os resultados dependem da dinâmica microscópica que nem sempre é acessível experimentalmente. Desta maneira as interpretações dos experimentos ficam sujeitos a debates. Neste contexto a modelagem atomística é uma ferramenta útil para fornecer informação qualitativa e quantitativa do comportamento atomístico das propriedades mecânicas. Através de Monte Carlo de integrais de trajetória (PIMC) calculamos a resistência ideal de cisalhamento e tensão de Peierls de uma discordância screw para este sólido quântico protótipo. A resistência ideal estabelece um limite teórico superior de comportamento elástico do material. É a máxima tensão que um cristal livre de defeitos pode suportar, sem produzir uma deformação plástica. Os reultados mostram que o limite de resistência ideal é acompanhado pela nucleação homogênea de uma falha de empilhamento. A resistência ideal é anisotrçopica no plano basal, mas esta anísotropia é bem descrita pela lei de Schmid, que é baseida em conceitos clássicos. Além disso, a comparação do valor da resistência ideal com os de um conjunto grande de cristais clássicos mostra que os resultados para 4 H e estão bem descritos pelo modelo Frenkel-Orowan modificado, que também se baiseia em conceitos puramente clássicos. Em relação às propierdades de discordância, investigamos a estrutura do caroço e a tensão de Peierls para a discordância screw no plano basal. Os resultados mostram uma forte tendência de dissociação e uma tensão de Peierls da ordem e 0.4 bar e estão totalmente consistentes com o comportamento em sólidos clássicos. Assim, os resultados da Tese mostram que, mesmo em regimes de temperatura onde a fase líquida é superfluida, o ordenamento cristalino parece suprimir os efeitos quânticos resposáveis pela super-fluidez no líquido. / Abstract: This Thesis addresses a number of issues related to the determination of the fundamental mechanical properties of hcp 4 He. These properties have been linked to the possible existence of a superfluid crystalline phase know as supersolid. While many sophisticated experiments have investigated these properties, their results often require assumptions regarding the underlying processes on the atomic scale which are not accessible experimentally. In this way, the experimental interpretations often remain subject of debate. In this context, atomistic modeling is a useful tool that allows one to obtain both qualitative as well quantitative information about these processes. Using Path-integral Monte Carlo simulations we compute the ideal shear strength (ISS), as well as the structure and mobility parameteres for the screw dislocation for this prototypical quantum solid. The ideal shear strength represents a theoretical upper limit of the elastic response of a crystal, being defined as the maximum stress a defect-free crystal can withstand before deforming plastically. Our resuls show that the ISS limit is accompanied by the homogeneous nucleation of a stacking fault. Furthermore, the ISS on the basal plane is found to be anisotropic, although the anisotropy is well described by Schmid¿s law of resolved shear stress. In addition, comparison of the intrinsic ISS value to values of a large set of classical crystals shows that the results for 4 He are well described by the modified Frenkel-Orowan model, which is also based on purely classical concepts. Considering dislocation properties, we investigate the core structure and Peierls stress for the screw dislocation in the basal plane. The results show a strong dissociation tendency of the core and a Peierls stress of the order of 0.4 bar, consistent with the behavior of classical solids. Accordingly the results of this Thesis show that, even in the temperature regime where the liquid phase is superfluid the crystalline order seems to suppress the quantum effects for the liquid superfluidity / Doutorado / Física / Doutor em Ciências

This work deals with study of stability of solid crystals under isotropic loading. Ab initio methods were used for this purpose. Crystals of four fcc metals (Al, Cu, Ir, Au) and diamond were subjected to simulated isotropic tensile deformation and maximum value of isotropic stress was evaluated for them. Consequently, phonon spectra were calculated for several strain values in order to assess crystal stability. Phonon instabilities in dispersion curves of diamond, Al, Ir and Au appeared at strains lower than those corresponding to their decohesion. This appearance of instability determinates the value of ideal strength. However, significant reduction (by about 20%) was found only in the cases of Au and Ir.

The aim of the author’s research in the period of his PhD study was the analysis of mechanical stability of cubic crystals under external loading. This work demonstrates several methods used for a study of mechanical stability of fcc crystals (C, Al, Ir, Pt, Au) during isotropic (hydrostatic) tensile loading. Ab initio methods were used for this purpose. Studied crystals were subjected to simulated isotropic tensile deformation and an analysis of elastic stability was performed. This analysis shows that first elastic instability in Al, Pt and Au crystals corresponds to vanishing of the trigonal shear modulus and diamond, Ir remains stable up to the state of maximum isotropic stress. According to the calculated band structure diamond crystal preserves his insulating character up to the onset of instability. Consequently, phonon spectra of all crystals were calculated using the linear response method and their dynamic stability was assessed. Obtained results reveal soft phonon modes in Al, Pt and Ir before an occurrence of elastic instability. Selected short-wavelength instabilities are confirmed using models of microscopic deformation and also using dispersion curves obtained by a supercell method. The observed instabilities lower critical strains related to the volumetric instability up to 40 % whereas the reduction of critical stress is by 20 % at the most.