Computational insight into materials properties

The aim of the work was to explore the practical applicability of molecular dynamics at different length and time scales. From nanoparticles system over colloids and polymers to biological systems like membranes and finally living cells, a broad range of materials was considered from a theoretical standpoint. In this dissertation five chemistry-related problem are addressed by means of theoretical and computational methods. The main results can be outlined as follows. (1) A systematic study of the effect of the concentration, chain length, and charge of surfactants on fullerene aggregation is presented. The long-discussed problem of the location of C60 in micelles was addressed and fullerenes were found in the hydrophobic region of the micelles. (2) The interactions between graphene sheet of increasing size and phospholipid membrane are quantitatively investigated. (3) A model was proposed to study structure, stability, and dynamics of MoS2, a material well-known for its tribological properties. The telescopic movement of nested nanotubes and the sliding of MoS2 layers is simulated. (4) A mathematical model to gain understaning of the coupled diffusion-swelling process in poly(lactic-co-glycolic acid), PLGA, was proposed. (5) A soft matter cell model is developed to explore the interaction of living cell with artificial surfaces. The effect of the surface properties on the adhesion dynamics of cells are discussed.

Materials properties from electron density distributions: Molecular magnetism and linear optical properties

The general goal of this thesis is correlating observable properties of organic and metal-organic materials with their ground-state electron density distribution. In a long-term view, we expect to develop empirical or semi-empirical approaches to predict materials properties from the electron density of their building blocks, thus allowing to rationally engineering molecular materials from their constituent subunits, such as their functional groups. In particular, we have focused on linear optical properties of naturally occurring amino acids and their organic and metal-organic derivatives, and on magnetic properties of metal-organic frameworks. For analysing the optical properties and the magnetic behaviour of the molecular or sub-molecular building blocks in materials, we mostly used the more traditional QTAIM partitioning scheme of the molecular or crystalline electron densities, however, we have also investigated a new approach, namely, X-ray Constrained Extremely Localized Molecular Orbitals (XC-ELMO), that can be used in future to extracted the electron densities of crystal subunits. With the purpose of rationally engineering linear optical materials, we have calculated atomic and functional group polarizabilities of amino acid molecules, their hydrogen-bonded aggregates and their metal-organic frameworks. This has enabled the identification of the most efficient functional groups, able to build-up larger electric susceptibilities in crystals, as well as the quantification of the role played by intermolecular interactions and coordinative bonds on modifying the polarizability of the isolated building blocks. Furthermore, we analysed the dependence of the polarizabilities on the one-electron basis set and the many-electron Hamiltonian. This is useful for selecting the most efficient level of theory to estimate susceptibilities of molecular-based materials. With the purpose of rationally design molecular magnetic materials, we have investigated the electron density distributions and the magnetism of two copper(II) pyrazine nitrate metal-organic polymers. High-resolution X-ray diffraction and DFT calculations were used to characterize the magnetic exchange pathways and to establish relationships between the electron densities and the exchange-coupling constants. Moreover, molecular orbital and spin-density analyses were employed to understand the role of different magnetic exchange mechanisms in determining the bulk magnetic behaviour of these materials. As anticipated, we have finally investigated a modified version of the X-ray constrained wavefunction technique, XC-ELMOs, that is not only a useful tool for determination and analysis of experimental electron densities, but also enables one to derive transferable molecular orbitals strictly localized on atoms, bonds or functional groups. In future, we expect to use XC-ELMOs to predict materials properties of large systems, currently challenging to calculate from first-principles, such as macromolecules or polymers. Here, we point out advantages, needs and pitfalls of the technique. This work fulfils, at least partially, the prerequisites to understand materials properties of organic and metal-organic materials from the perspective of the electron density distribution of their building blocks. Empirical or semi-empirical evaluation of optical or magnetic properties from a preconceived assembling of building blocks could be extremely important for rationally design new materials, a field where accurate but expensive first-principles calculations are generally not used. This research could impact the community in the fields of crystal engineering, supramolecular chemistry and, of course, electron density analysis.

Design studies of the magnetic properties of structural materials affecting the magnetic field of high-homogeneity superconducting magnets

Austenitic stainless steel presents phase changes caused by heat treatment and welding processes. Because it represents a problem in the design of high-homogeneity magnets, we have been studying the magnetic properties of Ti alloys for their use instead of stainless steel as structural material for superconducting magnet construction. In this work, we present the comparative study of the influence of magnetic properties of steel and Ti alloys on the magnetic-field homogeneity of a superconducting coil through numerical calculation using the measured magnetic properties. © 2001 Elsevier Science B.V. All rights reserved.

Properties of engineering materials /

Includes index.

Mechanical properties of Y-TPZ ceramics obtained by liquid phase sintering using bioglass as additive

Yttria stabilized tetragonal zirconia (Y-TZP) ceramics were sintered by liquid phase sintering at low temperatures using bioglass as sintering additive. ZrO2-bioglass ceramics were prepared by mixing a ZrO2 stabilized with 3 Mol%Y2O3 and different amounts of bioglass based on 3CaO center dot P2O5-MgO-SiO2 system. Mixtures were compacted by uniaxial cold pressing and sintered in air, at 1200 and 1300 degrees C for 120 min. The influence of the bioglass content on the densification, tetragonal phase stability, bending strength, hardness and fracture toughness was investigated. The ceramics sintered at 1300 degrees C and prepared by addition of 3% of bioglass, exhibited the highest strength of 435 MPa, hardness of 1170 HV and fracture toughness of 6.3 MPa m(1/2). These results are related to the low monoclinic phase content, high relative density and the presence of the thermal residual stress generated between the ZrO2-matrix and bioglass grain boundary, contributing to the activation of the toughening mechanisms. (c) 2007 Elsevier B.V. All rights reserved.

Properties of Y-TZP/Al(2)O(3) ceramic nanocomposites obtained by high-energy ball milling

In this work, the synthesis of Y(2)O(3) stabilized tetragonal zirconia polycrystals (Y-TZP)-alumina (Al(2)O(3)) powder mixture was performed by high-energy ball milling and the sintering behavior of this composite was investigated. In order to understand the phase transformations occurring during ball milling, samples were collected after different milling times, from 1 to 60 h. The milled powders were compacted by cold uniaxial pressing and sintered at 1400 and 1600 degrees C. Both powders and sintered samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectrometry analysis (EDS) and mechanical properties. Fully dense samples were obtained after sintering at 1600 degrees C, while the samples sintered at 1400 degrees C presented a full density for powder mixtures milled for 30 and 60 h. Fracture toughness and Vickers hardnessvalues of the Y-T-ZP/Al(2)O(3) nanocomposite were improved due to dispersed Al(2)O(3) grains and reduced ZrO(2) grain size. Samples sintered at 1400 degrees C, based on powders milled for 60 h, presented high K(IC) and hardness values near to 8.0 Mpan(1/2) and 15 GPa, respectively (C) 2008 Elsevier B.V. All rights reserved

Microstructure and mechanical properties of laser-welded joints of TWIP and TRIP steels

With the aim of investigating a laser-welded dissimilar joint of TWIP and TRIP steel sheets, the microstructure was characterized by means of OM, SEM, and EBSD to differentiate the fusion zone, heat-affected zone, and the base material. OIM was used to differentiate between ferritic, bainitic, and martensitic structures. Compositions were measured by means of optical emission spectrometry and EDX to evaluate the effect of manganese segregation. Microhardness measurements and tensile tests were performed to evaluate the mechanical properties of the joint. Residual stresses and XRD phase quantification were used to characterize the weld. Grain coarsening and martensitic areas were found in the fusion zone, and they had significant effects on the mechanical properties of the weld. The heat-affected zone of the TRIP steel and the corresponding base material showed considerable differences in the microstructure and properties. (C) 2009 Elsevier B.V. All rights reserved.

Medium carbon steel deep drawing: A study on the evolution of mechanical properties, texture and simulations, from cold rolling to the end product

Medium carbon steels are mostly used for simple applications; nevertheless new applications have been developed for which good sheet formability is required. This class of steels has an inherent low formability. A medium carbon hot rolled SAE 1050 steel has been selected for this study. It has been cold rolled with reductions in the 7-80% range. Samples have been used to assess the cold work hardening curve. For samples with a 50 and 80% thickness reduction, an annealing heat treatment has been performed to obtain recrystallization. The material has been characterized in the ""as received"", cold rolled and annealed conditions, using several methods: optical microscopy, X-ray diffraction (texture), Vickers hardness and tensile testing. The 50% cold rolled and recrystallized material has been further studied in terms of sheet metal formability and texture evolution during the actual stamping of a steel toecap that has been used to validate the finite element simulations. (C) 2008 Elsevier B.V. All rights reserved.

Properties of NaxCoO2 /

Polycrysttdline samples of NaiCoOa were prepared using the "Rapid heat-up" method. One set of samples was annealed in flowing O2, while the other set in flowing Argon. X-Ray diffraction measurements indicated a stable phase of Nao.7Co02 mixed with C03O4 for all the samples even though they differed in concentration of Na. Argon annealed samples were insulators, whereas the ones annealed in O2 were metallic. Most of the measurements were performed on the sample Nao.7Co02, because it is the host compound for the superconductor sample Nao.35Co02-H20. Magnetization measurement showed that the magnetic moment decreased with increasing sodium concentration. This is due to the existence of C03O4 in samples with Na^ 0.7. As sodium concentration decreases, the magnetic moment increases due to the increasing concentration of C03O4 and its large magnetic moment. Magnetization measurements showed that the magnetic moment of Nao.7Co02 is field-dependent in low fields eind field-independent in fields higher than 100 G. Resistivity changes with temperature (dp/dT) increased with increasing Na concentration. Also resistivity measurements were performed under different hydrostatic pressures on Nao.7Co02. Two transitions were observed; one at a temperature Ti ~20 K and the other at T2 ^280 K, the transition at Ti has a magnetic origin and the one at T2 is a structiural transition. It was noticed that pressure aJfects resistivity of the sample. At higher pressures resistivity changes faster with temperature. Magnetoresistance measurement showed a small change in the resistivity, especially at lower temperatures. A novel layered superconductor Nao.35Co02H20 was prepared using de-intercalation of Na from the host compound Nao.7Co02. FVom the temperature dependence of the magnetization, the superconducting transition temperature and lower critictil field have been estimated as Tc=4.12 K and Hci=66 G, respectively.

Evaluation of hygrothermal effects on the shear properties of Carall composites

Fiber metal laminates are the frontline materials for aeronautical and space structures. These composites consists of layers of 2024-T3-aluminum alloy and composite prepreg layers. When the composite layer is a carbon fiber prepreg, the fiber metal laminate, named Carall, offers significant improvements over current available materials for aircraft structures. While weight reduction and improved damage tolerance characteristics were the prime drivers to develop this new family of materials, it turns out that they have additional benefits, which become more and more important for today's designers, such as cost reduction and improved safety. The degradation of composites is due to environmental effects mainly on the chemical and/or physical properties of the polymer matrix leading to loss of adhesion of fiber/resin interface. Also, the reduction of fiber strength and stiffness are expected due to environmental degradation. Changes in interface/interphase properties leads to more pronounced changes in shear properties than any other mechanical properties. In this work, the influence of moisture in shear properties of carbon fiber/epoxy composites and Carall have been investigated by using interlaminar shear (ILSS) and Iosipescu tests. It was observed that hygrothermal conditioning reduces the Iosipescu shear strength of CF/E and Carall composites due to the moisture absorption in these materials. (c) 2006 Elsevier B.V. All rights reserved.

Properties advanced of the silicon nitride based ceramics and recent performance on automotive parts manufacture by machining process: Advanced Ceramics, demand Forecast

Automotive parts manufacture by machining process using silicon nitride-based ceramic tool development in Brazil already is a reality. Si 3N4-based ceramic cutting tools offer a high productivity due to their excellent hot hardness, which allows high cutting speeds. Under such conditions the cutting tool must be resistant to a combination of mechanical, thermal and chemical attacks. Silicon nitride based ceramic materials constitute a mature technology with a very broad base of current and potential applications. The best opportunities for Si3N 4-based ceramics include ballistic armor, composite automotive brakes, diesel particulate filters, joint replacement products and others. The goal of this work was to show latter advance in silicon nitride manufacture and its recent evolution on machining process of gray cast iron, compacted graphite iron and Ti-6Al-4V. Materials characterization and machining tests were analyzed by X-Ray Diffraction, Scanning Electron Microscopy, Vickers hardness and toughness fracture and technical norm. In recent works the authors has been proved to advance in microstructural, mechanical and physic properties control. These facts prove that silicon nitride-based ceramic has enough resistance to withstand the impacts inherent to the machining of gray cast iron (CI), compacted graphite iron (CGI) and Ti-6Al-4V (6-4). Copyright © 2008 SAE International.

Evolution of microstructure, macrotexture and mechanical properties of commercially pure Ti during ECAP-conform processing and drawing

Long-length ultrafine-grained (UFG) Ti rods are produced by equal-channel angular pressing via the conform scheme (ECAP-C) at 200 °C, which is followed by drawing at 200 °C. The evolution of microstructure, macrotexture, and mechanical properties (yield strength, ultimate tensile strength, failure stress, uniform elongation, elongation to failure) of pure Ti during this thermo-mechanical processing is studied. Special attention is also paid to the effect of microstructure on the mechanical behavior of the material after macrolocalization of plastic flow. The number of ECAP-C passes varies in the range of 1–10. The microstructure is more refined with increasing number of ECAP-C passes. Formation of homogeneous microstructure with a grain/subgrain size of 200 nm and its saturation after 6 ECAP-C passes are observed. Strength properties increase with increasing number of ECAP passes and saturate after 6 ECAP-C passes to a yield strength of 973 MPa, an ultimate tensile strength of 1035 MPa, and a true failure stress of 1400 MPa (from 625, 750, and 1150 MPa in the as-received condition). The true strain at failure failure decreases after ECAP-C processing. The reduction of area and true strain to failure values do not decrease after ECAP-C processing. The sample after 6 ECAP-C passes is subjected to drawing at 200¯C resulting in reduction of a grain/subgrain size to 150 nm, formation of (10 1¯0) fiber texture with respect to the rod axis, and further increase of the yield strength up to 1190 MPa, the ultimate tensile strength up to 1230 MPa and the true failure stress up to 1600 MPa. It is demonstrated that UFG CP Ti has low resistance to macrolocalization of plastic deformation and high resistance to crack formation after necking.

Photoelectronic properties of zinc phosphide crystals, films and heterojunctions : quarterly progress report no. 6 for the period July 1 - September 30, 1980 /

The purpose of this research program is to investigate the photoelectronic properties of zinc phosphide (Zn₃P₂ in single crystal form, in thin-film form, and in heterojunctions in which Zn₃P₂ forms one of the elements. This research will be directed toward understanding the role of crystalline defects and impurities in Zn₃P₂, the nature of the electronic charge transport in single crystal and thin-film material, and the properties of photovoltaic heterojunctions involving Zn₃P₂. The scope of the program extends from basic investigations of materials properties on single crystals to the preparation and characterization of all-thin-film heterojunction divices. One of the principal motivations behind this research program is the realization that Zn₃P₂ is a relatively uninvestigated yet ideal component for photovoltaic heterojunction use in solar energy conversion. The proposed program will concentrate on the basic materials problems involved with Zn₃P₂, providing the kind of information needed for other more developmental programs directed toward actual practical cells.

Software Development for Distributed System of Russian Databases for Electronics Materials

Current state of Russian databases for substances and materials properties was considered. A brief review of integration methods of given information systems was prepared and a distributed databases integration approach based on metabase was proposed. Implementation details were mentioned on the posed database on electronics materials integration approach. An operating pilot version of given integrated information system implemented at IMET RAS was considered.