Towards novel organic high-Tc superconductors: Data mining using density of states similarity search

NASA Astrophysics Data System (ADS)

Geilhufe, R. Matthias; Borysov, Stanislav S.; Kalpakchi, Dmytro; Balatsky, Alexander V.

2018-02-01

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120 K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high Tc. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl within the electronic structure, which also tend to have structural similarities with p-terphenyl such as space group symmetries, chemical composition, and molecular structure. The experimental verification of these candidates might lead to a better understanding of the underlying mechanism in case similar superconducting properties are revealed.

Nanoscale measurement of Nernst effect in two-dimensional charge density wave material 1T-TaS 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Stephen M.; Luican-Mayer, Adina; Bhattacharya, Anand

Advances in nanoscale material characterization on two-dimensional van der Waals layered materials primarily involve their optical and electronic properties. The thermal properties of these materials are harder to access due to the difficulty of thermal measurements at the nanoscale. In this work, we create a nanoscale magnetothermal device platform to access the basic out-of-plane magnetothermal transport properties of ultrathin van der Waals materials. Specifically, the Nernst effect in the charge density wave transition metal dichalcogenide 1T-TaS 2 is examined on nano-thin flakes in a patterned device structure. It is revealed that near the commensurate charge density wave (CCDW) to nearlymore » commensurate charge density wave (NCCDW) phase transition, the polarity of the Nernst effect changes. Since the Nernst effect is especially sensitive to changes in the Fermi surface, this suggests that large changes are occurring in the out-of-plane electronic structure of 1T-TaS 2, which are otherwise unresolved in just in-plane electronic transport measurements. This may signal a coherent evolution of out-of-plane stacking in the CCDW! NCCDW transition.« less

Sol-gel Technology and Advanced Electrochemical Energy Storage Materials

NASA Technical Reports Server (NTRS)

Chu, Chung-tse; Zheng, Haixing

1996-01-01

Advanced materials play an important role in the development of electrochemical energy devices such as batteries, fuel cells, and electrochemical capacitors. The sol-gel process is a versatile solution for use in the fabrication of ceramic materials with tailored stoichiometry, microstructure, and properties. This processing technique is particularly useful in producing porous materials with high surface area and low density, two of the most desirable characteristics for electrode materials. In addition,the porous surface of gels can be modified chemically to create tailored surface properties, and inorganic/organic micro-composites can be prepared for improved material performance device fabrication. Applications of several sol-gel derived electrode materials in different energy storage devices are illustrated in this paper. V2O5 gels are shown to be a promising cathode material for solid state lithium batteries. Carbon aerogels, amorphous RuO2 gels and sol-gel derived hafnium compounds have been studied as electrode materials for high energy density and high power density electrochemical capacitors.

The electrical properties of zero-gravity processed immiscibles

NASA Technical Reports Server (NTRS)

Lacy, L. L.; Otto, G. H.

1974-01-01

When dispersed or mixed immiscibles are solidified on earth, a large amount of separation of the constituents takes place due to differences in densities. However, when the immiscibles are dispersed and solidified in zero-gravity, density separation does not occur, and unique composite solids can be formed with many new and promising electrical properties. By measuring the electrical resistivity and superconducting critical temperature, Tc, of zero-g processed Ga-Bi samples, it has been found that the electrical properties of such materials are entirely different from the basic constituents and the ground control samples. Our results indicate that space processed immiscible materials may form an entirely new class of electronic materials.

A novel algorithm using an orthotropic material model for topology optimization

NASA Astrophysics Data System (ADS)

Tong, Liyong; Luo, Quantian

2017-09-01

This article presents a novel algorithm for topology optimization using an orthotropic material model. Based on the virtual work principle, mathematical formulations for effective orthotropic material properties of an element containing two materials are derived. An algorithm is developed for structural topology optimization using four orthotropic material properties, instead of one density or area ratio, in each element as design variables. As an illustrative example, minimum compliance problems for linear and nonlinear structures are solved using the present algorithm in conjunction with the moving iso-surface threshold method. The present numerical results reveal that: (1) chequerboards and single-node connections are not present even without filtering; (2) final topologies do not contain large grey areas even using a unity penalty factor; and (3) the well-known numerical issues caused by low-density material when considering geometric nonlinearity are resolved by eliminating low-density elements in finite element analyses.

Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chelikowsky, James R.

2014-04-14

We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plusmore » Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.« less

Density controlled carbon nanotube array electrodes

DOEpatents

Ren, Zhifeng F [Newton, MA; Tu, Yi [Belmont, MA

2008-12-16

CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.

Ab initio study of (Fe, Ni) doped GaAs: Magnetic, electronic properties and Faraday rotation

NASA Astrophysics Data System (ADS)

Sbai, Y.; Ait Raiss, A.; Bahmad, L.; Benyoussef, A.

2017-06-01

The interesting diluted magnetic semiconductor (DMS), Gallium Arsenide (GaAs), was doped with the transition metals magnetic impurities: iron (Fe) and Nickel (Ni), in one hand to study the magnetic and magneto-optical properties of the material Ga(Fe, Ni) As, in the other hand to investigate the effect of the doping on the properties of this material, the calculations were performed within the spin polarized density functional theory (DFT) and generalized gradient approximation (GGA) with AKAI KKR-CPA method, the density of states (DOS) for different doping concentrations were calculated, giving the electronical properties, as well as the magnetic state and magnetic states energy, also the effect of these magnetic impurities on the Faraday rotation as magneto-optical property. Furthermore, we found the stable magnetic state for our doped material GaAs.

Ultralight, scalable nano-architected metamaterials (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zheng, Xiaoyu R.

2017-04-01

It has been a long research and engineering pursuit to create lightweight and mechanically robust and energy efficient materials with interconnected porosity. These cellular materials are desirable for a broad range of applications including structural components, lightweight transportation, heat exchange, catalyst supports, battery electrodes and biomaterials. However, the required outstanding properties have remained elusive on lightweight materials (<10kg/m3), constrained by the inherent coupling of material properties and the lack of suitable processes to generate these artificial materials. For example, graphene aerogels have among the lowest record densities 1kg/m^3, but their strength have been degraded to tens to hundreds of Pascal (<10^-8 of that of carbon nanotubes). The attainment of low density has come with a price -- significant reduction of bulk scale properties. We present the design, manufacturing and defect tolerance study of a new class of ultralight, three-dimensional multi-functional architected materials. These 3D bulk metamaterials (polymer, metal, ceramic and combinations thereof) possess weight density comparable to that of carbon aerogel, but with over 10^4 higher stiffness and strength. By designing and studying their hierarchical architectures, material compositions and feature sizes spanning multiple length-scales, we create a wide range of decoupled material properties such as programmable stiffness, tunable strength and fracture toughness as well as programmable possion ratio. With the possibility of incorporating precise control of topological architectures across length-scale sets as well as prediction and optimization of their defect tolerance, we enter into a paradigm where nanoscale material properties can be harnessed and made accessible in large scale objects, opening a wide range of applications of these materials in energy, health care and flexible electronics.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Ultra-Low Density Organic-Inorganic Composite Materials Possessing Thermally Insulating and Acoustic Damping Properties

DTIC Science & Technology

1992-05-07

Officer. Dr. Kenneth Wynne d. Brief Description of Project- We are investigating the design and synthesis of strong, ultra-low density xerogel and aerogel ...materials of this type would have applications in a broad range of areas including lightweight engine components, high temperature coatings, aircraft wings...we plan to investigate the formation of ultra-low density composites using supercritical universal drying (SCUD) techniques. SiO2 aerogel materials

Use of silicon carbide sludge to form porous alkali-activated materials for insulating application

NASA Astrophysics Data System (ADS)

Prud'homme, E.; Joussein, E.; Rossignol, S.

2015-07-01

One of the objectives in the field of alkali-activated materials is the development of materials having greater thermal performances than conventional construction materials such as aerated concrete. The aim of this paper is to present the possibility to obtain controlled porosity and controlled thermal properties with geopolymer materials including a waste like silicon carbide sludge. The porosity is created by the reaction of free silicon contains in silicon carbide sludge leading to the formation of hydrogen. Two possible ways are investigated to control the porosity: modification of mixture formulation and additives introduction. The first way is the most promising and allowed the formation of materials presenting the same density but various porosities, which shows that the material is adaptable to the application. The insulation properties are logically linked to the porosity and density of materials. A lower value of thermal conductivity of 0.075 W.m-1.K-1 can be reached for a material with a low density of 0.27 g.cm-3. These characteristics are really good for a mineral-based material which always displays non-negligible resistance to manipulation.

Molecular design and property prediction of high density polynitro[3.3.3]-propellane-derivatized frameworks as potential high explosives.

PubMed

Zhang, Qinghua; Zhang, Jiaheng; Qi, Xiujuan; Shreeve, Jean'ne M

2014-11-13

Research in energetic materials is now heavily focused on the design and synthesis of novel insensitive high explosives (IHEs) for specialized applications. As an effective and time-saving tool for screening potential explosive structures, computer simulation has been widely used for the prediction of detonation properties of energetic molecules with relatively high precision. In this work, a series of new polynitrotetraoxopentaaza[3.3.3]-propellane molecules with tricyclic structures were designed. Their properties as potential high explosives including density, heats of formation, detonation properties, impact sensitivity, etc., have been extensively evaluated using volume-based thermodynamic calculations and density functional theory (DFT).These new energetic molecules exhibit high densities of >1.82 g cm(-3), in which 1 gives the highest density of 2.04 g cm(-3). Moreover, most new materials show good detonation properties and acceptable impact sensitivities, in which 5 displays much higher detonation velocity (9482 m s(-1)) and pressure (43.9 GPa) than HMX and has a h50 value of 11 cm. These results are expected to facilitate the experimental synthesis of new-generation nitramine-based high explosives.

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Density of Spray-Formed Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kevin M. McHugh; Volker Uhlenwinkel; Nils Ellendr

2008-06-01

Spray Forming is an advanced materials processing technology that transforms molten metal into a near-net-shape solid by depositing atomized droplets onto a substrate. Depending on the application, the spray-formed material may be used in the as-deposited condition or it may undergo post-deposition processing. Regardless, the density of the as-deposited material is an important issue. Porosity is detrimental because it can significantly reduce strength, toughness, hardness and other properties. While it is not feasible to achieve fully-dense material in the as-deposited state, density greater than 99% of theoretical density is possible if the atomization and impact conditions are optimized. Thermal conditionsmore » at the deposit surface and droplet impact angle are key processing parameters that influence the density of the material. This paper examines the factors that contribute to porosity formation during spray forming and illustrates that very high as-deposited density is achieved by optimizing processing parameters.« less

Microwave moisture sensing through use of a piecewise density-independent function

USDA-ARS?s Scientific Manuscript database

Microwave moisture sensing provides a means to determine nondestructively the amount of water in materials. This is accomplished through the correlation of dielectric properties with moisture in the material. In this study, linear relationships between a density-independent function of the dielectri...

Method of varying a physical property of a material through its depth

DOEpatents

Daniel, Claus

2015-04-21

A method is disclosed for varying a mechanical property of a material at two depths. The method involves the application of at least two laser pulses of different durations. The method involves a determination of the density of the material from the surface to each depth, a determination of the heat capacity of the material from the surface to each depth, and a determination of the thermal conductivity of the material from the surface to each depth. Each laser pulse may affect the density, heat capacity, and thermal conductivity of the material, so it may be necessary to re-evaluate those parameters after each laser pulse and prior to the next pulse. The method may be applied to implantation materials to improve osteoblast and osteoclast activity.

A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteries.

PubMed

Yang, Shu-Jing; Qin, Xiao-Ya; He, Rongxing; Shen, Wei; Li, Ming; Zhao, Liu-Bin

2017-05-21

Organic redox compounds have become the emerging electrode materials for rechargeable lithium ion batteries. The high electrochemical performance provides organic electrode materials with great opportunities to be applied in electric energy storage devices. Among the different types of organic materials, conjugated carbonyl compounds are the most promising type at present, because only they can simultaneously achieve, high energy density, high cycling stability, and high power density. In this research, a series of heteroatom substituted anthraquinone (AQ) derivatives were designed theoretically so that the high theoretical capacity of AQ remained. The discharge and charge mechanism as well as the thermodynamic and dynamic properties of AQ and its derivatives were investigated using first-principles density functional theory. Using heteroatom substitution, both the thermodynamic and dynamic properties of AQ as cathode materials could be largely improved. Among these conjugated carboxyl compounds, BDOZD and BDIOZD with a simultaneously high theoretical capacity and high working potential exhibit the largest energy density of about 780 W h kg -1 , which is 41% larger than that of AQ. The PQD with the smallest value of λ gives the largest charge transfer rate constant, which is about four times as large as the prototype molecule, AQ. The most interesting finding is that the lithium ion transfer plays a very important role in influencing both the discharge potential and electrochemical charge transfer rate. The present study illustrates that theoretical calculations provide a highly effective way to discover potential materials for use with rechargeable lithium ion batteries.

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

NASA Technical Reports Server (NTRS)

Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

2011-01-01

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

Negative-pressure polymorphs made by heterostructural alloying.

PubMed

Siol, Sebastian; Holder, Aaron; Steffes, James; Schelhas, Laura T; Stone, Kevin H; Garten, Lauren; Perkins, John D; Parilla, Philip A; Toney, Michael F; Huey, Bryan D; Tumas, William; Lany, Stephan; Zakutayev, Andriy

2018-04-01

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures-a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixing two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2× to 4× lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. This example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties-materials that are otherwise nearly impossible to make.

Behavior of Bubble Interfaces Stabilized by Particles of Different Densities.

PubMed

Bournival, Ghislain; Ata, Seher; Wanless, Erica J

2016-06-28

Stability of bubbles laden with particles of different densities was investigated. Capillary-held bubbles were produced and coated with particles across the density range of 1.2-3.6 g·cm(-3). The materials used were poly(methyl methacrylate) (PMMA), glass, and anatase. The interaction of the bubbles, once brought into contact, was monitored using high-speed video recording. Visual inspection indicated that denser particles were more easily displaced during the contact of the bubbles and therefore the PMMA particles provided a particle barrier more resistant to coalescence. The coalescence events yielded information on the surface properties of the bubble and the detachment of particles. The attached particles commonly dampen the oscillation of the coalesced bubbles through viscous drag and change in the surface properties (e.g., area-exclusion principle). The dampening of the oscillation generally leads to a reduced mass of particles detaching from the bubble surface. It was found that the different materials investigated did not offer clear evidence of the effect of particle detachment on the bubble surface properties in the present systems. On the other hand, the detachment of different particle materials seemed to be consistent with one another when comparing the attachment and detachment forces exerted on the particles based on their density, size, and hydrophobicity. It was concluded that particles of lower density are more effective in stabilizing interfaces, and thus particle density is an important parameter in the selection of materials for the handling of dispersions.

Ultra low density biodegradable shape memory polymer foams with tunable physical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singhal, Pooja; Wilson, Thomas S.; Cosgriff-Hernandez, Elizabeth

Compositions and/or structures of degradable shape memory polymers (SMPs) ranging in form from neat/unfoamed to ultra low density materials of down to 0.005 g/cc density. These materials show controllable degradation rate, actuation temperature and breadth of transitions along with high modulus and excellent shape memory behavior. A method of m ly low density foams (up to 0.005 g/cc) via use of combined chemical and physical aking extreme blowing agents, where the physical blowing agents may be a single compound or mixtures of two or more compounds, and other related methods, including of using multiple co-blowing agents of successively higher boilingmore » points in order to achieve a large range of densities for a fixed net chemical composition. Methods of optimization of the physical properties of the foams such as porosity, cell size and distribution, cell openness etc. of these materials, to further expand their uses and improve their performance.« less

A density distribution algorithm for bone incorporating local orthotropy, modal analysis and theories of cellular solids.

PubMed

Impelluso, Thomas J

2003-06-01

An algorithm for bone remodeling is presented which allows for both a redistribution of density and a continuous change of principal material directions for the orthotropic material properties of bone. It employs a modal analysis to add density for growth and a local effective strain based analysis to redistribute density. General re-distribution functions are presented. The model utilizes theories of cellular solids to relate density and strength. The code predicts the same general density distributions and local orthotropy as observed in reality.

Influence of thermal and radiation effects on microstructural and mechanical properties of Nb-1Zr

NASA Astrophysics Data System (ADS)

Leonard, Keith J.; Busby, Jeremy T.; Zinkle, Steven J.

2011-07-01

The microstructural changes and corresponding effects on mechanical properties, electrical resistivity and density of Nb-1Zr were examined following neutron irradiation up to 1.8 dpa at temperatures of 1073, 1223 and 1373 K and compared with material thermally aged for similar exposure times of ˜1100 h. Thermally driven changes in the development of intragranular and grain boundary precipitate phases showed a greater influence on mechanical and physical properties compared to irradiation-induced defects for the examined conditions. Initial formation of the zirconium oxide precipitates was identified as cubic structured plates following a Baker-Nutting orientation relationship to the β-Nb matrix, with particles developing a monoclinic structure on further growth. Tensile properties of the Nb-1Zr samples showed increased strength and reduced elongation following aging and irradiation below 1373 K, with the largest tensile and hardness increases following aging at 1098 K. Tensile properties at 1373 K for the aged and irradiated samples were similar to that of the as-annealed material. Total elongation was lower in the aged material due to a strain hardening response, rather than a weak strain softening observed in the irradiated materials due in part to an irregular distribution of the precipitates in the irradiated materials. Though intergranular fracture surfaces were observed on the 1248 K aged tensile specimens, the aged and irradiated material showed uniform elongations >3% and total elongation >12% for all conditions tested. Cavity formation was observed in material irradiated to 0.9 dpa at 1073 and 1223 K. However, since void densities were estimated to be below 3 × 10 17 m -3 these voids contributed little to either mechanical strengthening of the material or measured density changes.

Spin-Polarized Scanning Tunneling Microscope for Atomic-Scale Studies of Spin Transport, Spin Relaxation, and Magnetism in Graphene

DTIC Science & Technology

2017-11-09

to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a long-term effort...devices, our goal is to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a... correlate the change in transport with the atomic structure of hydrogen-doped graphene, we subsequently use the STM to investigate the graphene

Recent Progress on Ferroelectric Polymer-Based Nanocomposites for High Energy Density Capacitors: Synthesis, Dielectric Properties, and Future Aspects.

PubMed

Prateek; Thakur, Vijay Kumar; Gupta, Raju Kumar

2016-04-13

Dielectric polymer nanocomposites are rapidly emerging as novel materials for a number of advanced engineering applications. In this Review, we present a comprehensive review of the use of ferroelectric polymers, especially PVDF and PVDF-based copolymers/blends as potential components in dielectric nanocomposite materials for high energy density capacitor applications. Various parameters like dielectric constant, dielectric loss, breakdown strength, energy density, and flexibility of the polymer nanocomposites have been thoroughly investigated. Fillers with different shapes have been found to cause significant variation in the physical and electrical properties. Generally, one-dimensional and two-dimensional nanofillers with large aspect ratios provide enhanced flexibility versus zero-dimensional fillers. Surface modification of nanomaterials as well as polymers adds flavor to the dielectric properties of the resulting nanocomposites. Nowadays, three-phase nanocomposites with either combination of fillers or polymer matrix help in further improving the dielectric properties as compared to two-phase nanocomposites. Recent research has been focused on altering the dielectric properties of different materials while also maintaining their superior flexibility. Flexible polymer nanocomposites are the best candidates for application in various fields. However, certain challenges still present, which can be solved only by extensive research in this field.

Structural and electronic properties of OsB2 : A hard metallic material

NASA Astrophysics Data System (ADS)

Chen, Z. Y.; Xiang, H. J.; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

2006-07-01

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and 365GPa , respectively, both are in good agreement with experiment (365-395GPa) . The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.

Production of glass-ceramics from sewage sludge and waste glass

NASA Astrophysics Data System (ADS)

Rozenstrauha, I.; Sosins, G.; Petersone, L.; Krage, L.; Drille, M.; Filipenkov, V.

2011-12-01

In the present study for recycling of sewage sludge and waste glass from JSC "Valmieras stikla skiedra" treatment of them to the dense glass-ceramic composite material using powder technology is estimated. The physical-chemical properties of composite materials were identified - density 2.19 g/cm3, lowest water absorption of 2.5% and lowest porosity of 5% for the samples obtained in the temperature range of sintering 1120 - 1140 °C. Regarding mineralogical composition of glass-ceramics the following crystalline phases were identified by XRD analysis: quartz (SiO2), anorthite (CaAl2Si2O8) and hematite (Fe2O3), which could ensure the high density of materials and improve the mechanical properties of material - compressive strength up to 60.31±5.09 - 52.67±19.18 MPa. The physical-chemical properties of novel materials corresponds to dense glass-ceramics composite which eventually could be used as a building material, e.g. for floor covering, road pavement, exterior tiles etc.

Experiment and density functional theory analyses of GdTaO4 single crystal

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Kinross, Ashlie; Wang, Xiaofei; Yang, Huajun; Zhang, Qingli; Liu, Wenpeng; Sun, Dunlu

2018-05-01

GdTaO4 is a type of excellent materials that can be used as scintillation, laser matrix as well as self-activated phosphor has generated significant interest. Whereas its band structure, electronic structure and optical properties are still need elucidation. To solve this intriguing problem, high-quality GdTaO4 single crystal (M-type) was grown successfully using Czochralski method. Its structure as well as optical properties was determined in experiment. Moreover, a systematic theoretical calculation based on the density function theory methods were performed on M-type and M‧-type GdTaO4 and their band structure, density of state as well as optical properties were obtained. Combine with the performed experiment results, the calculated results were proved with high reliability. Hence, the calculated results obtained in this work could provide a deep understanding of GdTaO4 material, which also useful for the further investigation on GdTaO4 material.

Force feedback controls motor activity and mechanical properties of self-assembling branched actin networks

PubMed Central

Bieling, Peter; Li, Tai-De; Weichsel, Julian; McGorty, Ryan; Jreij, Pamela; Huang, Bo; Fletcher, Daniel A.; Mullins, R. Dyche

2016-01-01

Branched actin networks–created by the Arp2/3 complex, capping protein, and a nucleation promoting factor– generate and transmit forces required for many cellular processes, but their response to force is poorly understood. To address this, we assembled branched actin networks in vitro from purified components and used simultaneous fluorescence and atomic force microscopy to quantify their molecular composition and material properties under various forces. Remarkably, mechanical loading of these self-assembling materials increases their density, power, and efficiency. Microscopically, increased density reflects increased filament number and altered geometry, but no change in average length. Macroscopically, increased density enhances network stiffness and resistance to mechanical failure beyond those of isotropic actin networks. These effects endow branched actin networks with memory of their mechanical history that shapes their material properties and motor activity. This work reveals intrinsic force feedback mechanisms by which mechanical resistance makes self-assembling actin networks stiffer, stronger, and more powerful. PMID:26771487

Relaxation, Structure and Properties of Semi-coherent Interfaces

DOE PAGES

Shao, Shuai; Wang, Jian

2015-11-05

Materials containing high density of interfaces are promising candidates for future energy technologies, because interfaces acting as sources, sinks, and barriers for defects can improve mechanical and irradiation properties of materials. Semi-coherent interface widely occurring in various materials is composed of a network of misfit dislocations and coherent regions separated by misfit dislocations. Lastly, in this article, we review relaxation mechanisms, structure and properties of (111) semi-coherent interfaces in face centered cubic structures.

Macro-magnetic Modeling of the ARL Microelectromechanical System (MEMS) Flux Concentrator

DTIC Science & Technology

2011-09-01

are drawn as solid pieces and assigned the material properties of permalloy (nickel-iron [ NiFe ]) with a permeability of 5,000 as that is a value...energy densities, and saturation. The modeling process consists of drawing the objects of interest, assigning properties (coercivity, permeability...that is readily achieved in thin films of the material. The material properties assigned to this background are those of a vacuum, with a relative

Mechanical properties evaluation of extruded wood polymer composites

NASA Astrophysics Data System (ADS)

Zaini, A. S. Syah M.; Rus, Anika Zafiah M.; Rahman, Norherman Abdul; Jais, Farhana Hazwanee M.; Fauzan, M. Zarif; Sufian, N. Afiqah

2017-09-01

The rapidly expanding of interest in the manufacture of composite materials from waste industrial and agricultural materials is due to high demand for environmentally friendly materials. Wood polymer composite (WPC) are being used in many type of applications such as in the automobile, electronic, aerospace industry and construction. Therefore, this research study is to determine the mechanical properties behaviour of WPC after an extended Ultra Violet (UV) irradiation exposure. The fabricated sample has been used and to be compared in this research is consists of rice husk, waste fibre and polypropylene (PP) with 4 different types of WPC which are wood block waste (WBW), wood block virgin (WBV), wood sheet (WS) and wood sheet waste (WSW). The extruded specimens were tested for mechanical properties such as strength under compression, puncture strength and impact resistance, and density. In addition, the specimen has been irradiated with the UV exposure at 5000 hours, 10000 hours and 15000 hours. Generally, the mechanical properties the WPC which made from the recycled material were lower than the WPC from virgin material but the density was comparable between the two products after UV irradiation exposure.

Emergence of charge density waves and a pseudogap in single-layer TiTe2.

PubMed

Chen, P; Pai, Woei Wu; Chan, Y-H; Takayama, A; Xu, C-Z; Karn, A; Hasegawa, S; Chou, M Y; Mo, S-K; Fedorov, A-V; Chiang, T-C

2017-09-11

Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here we report a study of TiTe 2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe 2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermi level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe 2 , despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.Due to reduced dimensionality, the properties of 2D materials are often different from their 3D counterparts. Here, the authors identify the emergence of a unique charge density wave (CDW) order in monolayer TiTe 2 that challenges the current understanding of CDW formation.

Material properties of Pacific hake, Humboldt squid, and two species of myctophids in the California Current.

PubMed

Becker, Kaylyn N; Warren, Joseph D

2015-05-01

Material properties of the flesh from three fish species (Merluccius productus, Symbolophorus californiensis, and Diaphus theta), and several body parts of the Humboldt squid (Dosidicus gigas) collected from the California Current ecosystem were measured. The density contrast relative to seawater varied within and among taxa for fish flesh (0.9919-1.036), squid soft body parts (mantle, arms, tentacle, braincase, eyes; 1.009-1.057), and squid hard body parts (beak and pen; 1.085-1.459). Effects of animal length and environmental conditions on nekton density contrast were investigated. The sound speed contrast relative to seawater varied within and among taxa for fish flesh (0.986-1.027) and Humboldt squid mantle and braincase (0.937-1.028). Material properties in this study are similar to values from previous studies on species with similar life histories. In general, the sound speed and density of soft body parts of fish and squid were 1%-3% and 1%-6%, respectively, greater than the surrounding seawater. Hard parts of the squid were significantly more dense (6%-46%) than seawater. The material properties reported here can be used to improve target strength estimates from acoustic scattering models, which could increase the accuracy of biomass estimates from acoustic surveys for these nekton.

Process feasibility study in support of silicon material, task 1

NASA Technical Reports Server (NTRS)

Li, K. Y.; Hansen, K. C.; Yaws, C. L.

1979-01-01

Analyses of process system properties were continued for materials involved in the alternate processes under consideration for semiconductor silicon. Primary efforts centered on physical and thermodynamic property data for dichlorosilane. The following property data are reported for dichlorosilane which is involved in processing operations for solar cell grade silicon: critical temperature, critical pressure, critical volume, critical density, acentric factor, vapor pressure, heat of vaporization, gas heat capacity, liquid heat capacity and density. Work was initiated on the assembly of a system to prepare binary gas mixtures of known proportions and to measure the thermal conductivity of these mixtures between 30 and 350 C. The binary gas mixtures include silicon source material such as silanes and halogenated silanes which are used in the production of semiconductor silicon.

The thermal and mechanical properties of a low density elastomeric ablation material

NASA Technical Reports Server (NTRS)

Engelke, W. T.; Robertson, R. W.; Bush, A. L.; Pears, C. D.

1973-01-01

Thermal and mechanical properties data were obtained for a low density elastomeric resin based ablation material with phenolic-glass honeycomb reinforcement. Data were obtained for the material in the charred and uncharred state. Ablation material specimens were charred in a laboratory furnace at temperatures in the range from 600 K to 1700 K to obtain char specimens representative of the ablation char layer formed during reentry. These specimens were then used to obtain effective thermal conductivity, heat capacity, porosity, and permeability data at the char formation temperature. This provided a boxing of the data which enables the prediction of the transient response of the material during ablation. Limited comparisons were made between the furnace charred specimens and specimens which had been exposed to simulated reentry conditions.

Negative-pressure polymorphs made by heterostructural alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siol, Sebastian; Holder, Aaron; Steffes, James

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures - a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixingmore » two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2x to 4x lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. Lastly, this example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties - materials that are otherwise nearly impossible to make.« less

Negative-pressure polymorphs made by heterostructural alloying

DOE PAGES

Siol, Sebastian; Holder, Aaron; Steffes, James; ...

2018-04-20

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures - a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixingmore » two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2x to 4x lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. Lastly, this example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties - materials that are otherwise nearly impossible to make.« less

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the firstmore » step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).« less

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

DOE PAGES

Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max

2018-01-29

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the firstmore » step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).« less

Development of construction materials like concrete from lunar soils without water

NASA Technical Reports Server (NTRS)

Desai, Chandra S.; Saadatmanesh, H.; Frantziskonis, G.

1989-01-01

The development of construction materials such as concrete from lunar soils without the use of water requires a different methodology than that used for conventional terrestrial concrete. A unique approach is attempted that utilizes factors such as initial vacuum and then cyclic loading to enhance the mechanical properties of dry materials similar to those available on the moon. The application of such factors is expected to allow reorientation, and coming together, of particles of the materials toward the maximum theoretical density. If such a density can provide deformation and strength properties for even a limited type of construction, the approach can have significant application potential, although other factors such as heat and chemicals may be needed for specific construction objectives.

Formation of Triboelectric Series via Atomic-Level Surface Functionalization for Triboelectric Energy Harvesting.

PubMed

Shin, Sung-Ho; Bae, Young Eun; Moon, Hyun Kyung; Kim, Jungkil; Choi, Suk-Ho; Kim, Yongho; Yoon, Hyo Jae; Lee, Min Hyung; Nah, Junghyo

2017-06-27

Triboelectric charging involves frictional contact of two different materials, and their contact electrification usually relies on polarity difference in the triboelectric series. This limits the choices of materials for triboelectric contact pairs, hindering research and development of energy harvest devices utilizing triboelectric effect. A progressive approach to resolve this issue involves modification of chemical structures of materials for effectively engineering their triboelectric properties. Here, we describe a facile method to change triboelectric property of a polymeric surface via atomic-level chemical functionalizations using a series of halogens and amines, which allows a wide spectrum of triboelectric series over single material. Using this method, tunable triboelectric output power density is demonstrated in triboelectric generators. Furthermore, molecular-scale calculation using density functional theory unveils that electrons transferred through electrification are occupying the PET group rather than the surface functional group. The work introduced here would open the ability to tune triboelectric property of materials by chemical modification of surface and facilitate the development of energy harvesting devices and sensors exploiting triboelectric effect.

Improvement of mechanical strength of sintered Mo alloyed steel by optimization of sintering and cold-forging processes with densification

NASA Astrophysics Data System (ADS)

Kamakoshi, Y.; Shohji, I.; Inoue, Y.; Fukuda, S.

2017-10-01

Powder metallurgy (P/M) materials have been expected to be spread in automotive industry. Generally, since sintered materials using P/M ones contain many pores and voids, mechanical properties of them are inferior to those of conventional wrought materials. To improve mechanical properties of the sintered materials, densification is effective. The aim of this study is to improve mechanical strength of sintered Mo-alloyed steel by optimizing conditions in sintering and cold-forging processes. Mo-alloyed steel powder was compacted. Then, pre-sintering (PS) using a vacuum sintering furnace was conducted. Subsequently, coldforging (CF) by a backward extrusion method was conducted to the pre-sintered specimen. Moreover, the cold-forged specimen was heat treated by carburizing, tempering and quenching (CQT). Afterwards, mechanical properties were investigated. As a result, it was found that the density of the PS specimen is required to be more than 7.4 Mg/m3 to strengthen the specimen by heat treatment after CF. Furthermore, density and the microstructure of the PS specimen are most important factors to make the high density and strength material by CF. At the CF load of 1200 kN, the maximum density ratio reached approximately 99% by the use of the PS specimen with proper density and microstructure. At the CF load of 900 kN, although density ratio was high like more than 97.8%, transverse rupture strength decreased sharply. Since densification caused high shear stress and stress concentration in the surface layer, microcracks occurred by the damages of inter-particle sintered connection of the surface layer. On the contrary, in case of the CF load of 1200 kN, ultra-densification of the surface layer occurred by a sufficient plastic flow. Such sufficient compressed specimens regenerated the sintered connections by high temperature heat treatment and thus the high strength densified material was obtained. These processes can be applicable to near net shape manufacturing without surface machining.

Properties and processing characteristics of low density carbon cloth phenolic composites

NASA Technical Reports Server (NTRS)

Wang, C. Jeff

1993-01-01

Ply-lift and pocketing are two critical anomalies of carbon cloth phenolic composites (CCPC) in rocket nozzle applications. Ply lift occurs at low temperatures when the A/P and in-plane permeabilities of the composite materials are still very low and in-plane porous paths are blocked. Pocketing occurs at elevated temperatures when in-plane permeability is reduced by the A/P compressive stress. The thermostructural response of CCPC in a rapid heating environment involves simultaneous heat, mass, and momentum transfer along with the degradation of phenolic resin in a multiphase system with temperature- and time-dependent material properties as well as dynamic processing conditions. Three temperature regions represent the consequent chemical reactions, material transformations, and property transitions, and provide a quick qualitative method for characterizing the thermostructural behavior of a CCPC. In order to optimize the FM5939 LDCCP (low density carbon cloth phenolic) for the nozzle performance required in the Advanced Solid Rocket Motor (ASRM) program, a fundamental study on LDCCP materials was conducted. The cured composite has a density of 1.0 +/- 0.5 gm/cc which includes 10 to 25 percent void volume. The weight percent of carbon microballoon is low (7-15 percent). However, they account for approximately one third of the volume and historically their percentages have not been controlled very tightly. In addition, the composite properties show no correlation with microballoon weight percent or fiber properties (e.g. fiber density or fiber moisture adsorption capacity). Test results concerning the ply-lift anomaly in the MNASA motor firings were: (1) Steeper ply angle (shorter path lenght) designs minimized/eliminated by lifting, (2) material with higher void volume ply lifted less frequently, (3) materials with high (greater than 9 percent) microballoon content had a higher rate of ply lifting, and (4) LDCCP materials failed at microballoon-resin interfaces. The objectives of this project are: (1) to investigate the effects of carbon microballoon and cabosil fillers as well as fiber heat treatment on plylift-related mechanical properties, (2) to develop a science-based thermostructural process model for the carbon phenolics. The model can be used in the future for the selection of the improved ASRM materials, (3) to develop the micro-failure mechanisms for the ply-lift initiation and propagation processes during the thermoelastic region of phenolic degradation, i.e. postcuring and devolatilization.

Study of factors influencing the mechanical properties of polyurethane foams under dynamic compression

NASA Astrophysics Data System (ADS)

Linul, E.; Marsavina, L.; Voiconi, T.; Sadowski, T.

2013-07-01

Effect of density, loading rate, material orientation and temperature on dynamic compression behavior of rigid polyurethane foams are investigated in this paper. These parameters have a very important role, taking into account that foams are used as packing materials or dampers which require high energy impact absorption. The experimental study was carried out on closed-cell rigid polyurethane (PUR) foam specimens of different densities (100, 160 respectively 300 kg/m3), having a cubic shape. The specimens were subjected to uniaxial dynamic compression with loading rate in range of 1.37-3.25 m/s, using four different temperatures (20, 60, 90, 110°C) and two loading planes (direction (3) - rise direction and direction (2) - in plane). Experimental results show that Young's modulus, yield stress and plateau stress values increases with increasing density. One of the most significant effects of mechanical properties in dynamic compression of rigid PUR foams is the density, but also the loading speed, material orientation and temperature influences the behavior in compression

A review of low density porous materials used in laser plasma experiments

NASA Astrophysics Data System (ADS)

Nagai, Keiji; Musgrave, Christopher S. A.; Nazarov, Wigen

2018-03-01

This review describes and categorizes the synthesis and properties of low density porous materials, which are commonly referred to as foams and are utilized for laser plasma experiments. By focusing a high-power laser on a small target composed of these materials, high energy and density states can be produced. In the past decade or so, various new target fabrication techniques have been developed by many laboratories that use high energy lasers and consequently, many publications and reviews followed these developments. However, the emphasis so far has been on targets that did not utilize low density porous materials. This review therefore, attempts to redress this balance and endeavors to review low density materials used in laser plasma experiments in recent years. The emphasis of this review will be on aspects of low density materials that are of relevance to high energy laser plasma experiments. Aspects of low density materials such as densities, elemental compositions, macroscopic structures, nanostructures, and characterization of these materials will be covered. Also, there will be a brief mention of how these aspects affect the results in laser plasma experiments and the constrictions that these requirements put on the fabrication of low density materials relevant to this field. This review is written from the chemists' point of view to aid physicists and the new comers to this field.

Effect of Fly-Ash Cenospheres on Properties of Clay-Ceramic Syntactic Foams

PubMed Central

Rugele, Kristine; Lehmhus, Dirk; Hussainova, Irina; Peculevica, Julite; Lisnanskis, Marks; Shishkin, Andrei

2017-01-01

A low-density clay ceramic syntactic foam (CSF) composite material was successfully synthesized from illitic clay added by fly ash cenospheres (CS) using the semi-dry formation method. The content of CS varied in the range of 10, 30, 50 and 60 vol %. Furthermore, reference samples without cenospheres were produced for property comparison. The materials comprising different amount of the additives were fired at temperatures of 600, 950, 1000, 1050, 1100, 1150 and 1200 °C. Firing times were kept constant at 30 min. Processing characteristics of the materials were evaluated in terms of density achieved and shrinkage observed as functions of both the CS content and the sintering temperature. The compressive strength and water uptake were determined as application-oriented properties. Except for the reference and the low CS level samples, the materials show an increase in strength with the increase in firing temperature, and a decrease of mechanical reliability with a decrease in density, which is typical for porous materials. Exceptions are the samples with no or low (10 vol %) content of cenospheres. In this case, the maximum strength is obtained at an intermediate sintering temperature of 1100 °C. At a low density (1.10 and 1.25 g/cm3), the highest levels of strength are obtained after sintering at 1200 °C. For nominal porosity levels of 50 and 60 vol %, 41 and 26 MPa peak stresses, respectively, are recorded under compressive load. PMID:28773190

Experimental evaluation of the thermal properties of two tissue equivalent phantom materials.

PubMed

Craciunescu, O I; Howle, L E; Clegg, S T

1999-01-01

Tissue equivalent radio frequency (RF) phantoms provide a means for measuring the power deposition of various hyperthermia therapy applicators. Temperature measurements made in phantoms are used to verify the accuracy of various numerical approaches for computing the power and/or temperature distributions. For the numerical simulations to be accurate, the electrical and thermal properties of the materials that form the phantom should be accurately characterized. This paper reports on the experimentally measured thermal properties of two commonly used phantom materials, i.e. a rigid material with the electrical properties of human fat, and a low concentration polymer gel with the electrical properties of human muscle. Particularities of the two samples required the design of alternative measuring techniques for the specific heat and thermal conductivity. For the specific heat, a calorimeter method is used. For the thermal diffusivity, a method derived from the standard guarded comparative-longitudinal heat flow technique was used for both materials. For the 'muscle'-like material, the thermal conductivity, density and specific heat at constant pressure were measured as: k = 0.31 +/- 0.001 W(mK)(-1), p = 1026 +/- 7 kgm(-3), and c(p) = 4584 +/- 107 J(kgK)(-1). For the 'fat'-like material, the literature reports on the density and specific heat such that only the thermal conductivity was measured as k = 0.55 W(mK)(-1).

Strength and Density of Geopolymer Mortar Cured at Ambient Temperature for Use as Repair Material

NASA Astrophysics Data System (ADS)

Warid Wazien, A. Z.; Bakri Abdullah, Mohd Mustafa Al; Abd. Razak, Rafiza; Mohd Remy Rozainy, M. A. Z.; Faheem Mohd Tahir, Muhammad

2016-06-01

Geopolymers produced by synthesizing aluminosilicate source materials with an alkaline activator solution promised an excellent properties akin to the existing construction material. This study focused on the effect of various binder to sand ratio on geopolymer mortar properties. Mix design of geopolymer mortar was produced using NaOH concentration of 12 molars, ratio of fly ash/alkaline activator and ratio Na2SiO3/NaOH of 2.0 and 2.5 respectively. Samples subsequently ware cured at ambient temperature. The properties of geopolymer mortar were analysed in term of compressive strength and density at different period which are on the 3rd and 7th day of curing. Experimental results revealed that the addition of sand slightly increase the compressive strength of geopolymer. The optimum compressive strength obtained was up to 31.39 MPa on the 7th day. The density of geopolymer mortar was in the range between 2.0 g/cm3 to 2.23 g/cm3. Based on this findings, the special properties promoted by geopolymer mortar display high potential to be implemented in the field of concrete patch repair.

Ultra-High Temperature Materials Characterization for Propulsion Applications

NASA Technical Reports Server (NTRS)

Rogers, Jan; Hyers, Robert

2007-01-01

Propulsion system efficiency increases as operating temperatures are increased. Some very high-temperature materials are being developed, including refractory metal alloys, carbides, borides, and silicides. System design requires data for materials properties at operating temperatures. Materials property data are not available for many materials of interest at the desired operating temperatures (up to approx. 3000 K). The objective of this work is to provide important physical property data at ultra-high temperatures. The MSFC Electrostatic levitation (ESL) facility can provide measurements of thermophysical properties which include: creep strength, density and thermal expansion for materials being developed for propulsion applications. The ESL facility uses electrostatic fields to position samples between electrodes during processing and characterization studies. Because the samples float between the electrodes during studies, they are free from any contact with a container or test apparatus. This provides a high purity environment for the study of high-temperature, reactive materials. ESL can be used to process a wide variety of materials including metals, alloys, ceramics, glasses and semiconductors. The MSFC ESL has provided non-contact measurements of properties of materials up to 3400 C. Density and thermal expansion are measured by analyzing digital images of the sample at different temperatures. Our novel, non-contact method for measuring creep uses rapid rotation to deform the sample. Digital images of the deformed samples are analyzed to obtain the creep properties, which match those obtained using ASTM Standard E-139 for Nb at 1985 C. Data from selected ESL-based characterization studies will be presented. The ESL technique could support numerous propulsion technologies by advancing the knowledge base and the technology readiness level for ultra-high temperature materials. Applications include non-eroding nozzle materials and lightweight, high-temperature alloys for turbines and structures.

Reduced diaphyseal strength associated with high intracortical vascular porosity within long bones of children with Osteogenesis Imperfecta

PubMed Central

Jameson, John; Smith, Peter; Harris, Gerald

2015-01-01

Osteogenesis Imperfecta is a genetic disorder resulting in bone fragility. The mechanisms behind this fragility are not well understood. In addition to characteristic bone mass deficiencies, research suggests that bone material properties are compromised in individuals with this disorder. However, little data exists regarding bone properties beyond the microstructural scale in individuals with this disorder. Specimens were obtained from long bone diaphyses of nine children with osteogenesis imperfecta during routine osteotomy procedures. Small rectangular beams, oriented longitudinally and transversely to the diaphyseal axis, were machined from these specimens and elastic modulus, yield strength, and maximum strength were measured in three-point bending. Intracortical vascular porosity, bone volume fraction, osteocyte lacuna density, and volumetric tissue mineral density were determined by synchrotron micro-computed tomography, and relationships among these mechanical properties and structural parameters were explored. Modulus and strength were on average 64–68% lower in the transverse vs. longitudinal beams (P<0.001, linear mixed model). Vascular porosity ranged between 3–42% of total bone volume. Longitudinal properties were associated negatively with porosity (P≤0.006, linear regressions). Mechanical properties, however, were not associated with osteocyte lacuna density or volumetric tissue mineral density (P≥0.167). Bone properties and structural parameters were not associated significantly with donor age (p≥0.225, linear mixed models). This study presents novel data regarding bone material strength in children with osteogenesis imperfecta. Results confirm that these properties are anisotropic. Elevated vascular porosity was observed in most specimens, and this parameter was associated with reduced bone material strength. These results offer insight towards understanding bone fragility and the role of intracortical porosity on the strength of bone tissue in children with osteogenesis imperfecta. PMID:24928496

Reduced diaphyseal strength associated with high intracortical vascular porosity within long bones of children with osteogenesis imperfecta.

PubMed

Albert, Carolyne; Jameson, John; Smith, Peter; Harris, Gerald

2014-09-01

Osteogenesis imperfecta is a genetic disorder resulting in bone fragility. The mechanisms behind this fragility are not well understood. In addition to characteristic bone mass deficiencies, research suggests that bone material properties are compromised in individuals with this disorder. However, little data exists regarding bone properties beyond the microstructural scale in individuals with this disorder. Specimens were obtained from long bone diaphyses of nine children with osteogenesis imperfecta during routine osteotomy procedures. Small rectangular beams, oriented longitudinally and transversely to the diaphyseal axis, were machined from these specimens and elastic modulus, yield strength, and maximum strength were measured in three-point bending. Intracortical vascular porosity, bone volume fraction, osteocyte lacuna density, and volumetric tissue mineral density were determined by synchrotron micro-computed tomography, and relationships among these mechanical properties and structural parameters were explored. Modulus and strength were on average 64-68% lower in the transverse vs. longitudinal beams (P<0.001, linear mixed model). Vascular porosity ranged between 3 and 42% of total bone volume. Longitudinal properties were associated negatively with porosity (P≤0.006, linear regressions). Mechanical properties, however, were not associated with osteocyte lacuna density or volumetric tissue mineral density (P≥0.167). Bone properties and structural parameters were not associated significantly with donor age (P≥0.225, linear mixed models). This study presents novel data regarding bone material strength in children with osteogenesis imperfecta. Results confirm that these properties are anisotropic. Elevated vascular porosity was observed in most specimens, and this parameter was associated with reduced bone material strength. These results offer insight toward understanding bone fragility and the role of intracortical porosity on the strength of bone tissue in children with osteogenesis imperfecta. Copyright © 2014 Elsevier Inc. All rights reserved.

Dry chips versus green chips as furnish for medium-density fiberboard

Treesearch

Paul H. Short; George E. Woodson; Duane E. Lyon

1978-01-01

The fiber characteristics and the physical and mechanical properties of medium-density fiberboard (MDF), manufactured with pressure-refined fiber from green and partially dried raw material, were analyzed to determine if dry wood chips made a better furnish than green wood chips. Pressure-refining dry material produced coarser fiber than those obtained from green...

Dry chips versus green chips as furnish for medium-density fiberboard

Treesearch

P.H. Short; G.E. Woodson; D.E. Lyon

1978-01-01

The fiber characteristics and the physical and mechanical properties of medium-density fiberboard (MDF), manufactured with pressure-refined fiber from green and partially dried raw material, were analyzed to determine if dry wood chips made a better furnish than green wood chips. Pressure-refined dry material produced coarser fiber than those obtained from green...

The Electrical and Optical Properties of Organometal Halide Perovskites Relevant to Optoelectronic Performance.

PubMed

Adinolfi, Valerio; Peng, Wei; Walters, Grant; Bakr, Osman M; Sargent, Edward H

2018-01-01

Organometal halide perovskites are under intense study for use in optoelectronics. Methylammonium and formamidinium lead iodide show impressive performance as photovoltaic materials; a premise that has spurred investigations into light-emitting devices and photodetectors. Herein, the optical and electrical material properties of organometal halide perovskites are reviewed. An overview is given on how the material composition and morphology are tied to these properties, and how these properties ultimately affect device performance. Material attributes and techniques used to estimate them are analyzed for different perovskite materials, with a particular focus on the bandgap, mobility, diffusion length, carrier lifetime, and trap-state density. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

How do roll compaction/dry granulation affect the tableting behaviour of inorganic materials? Comparison of four magnesium carbonates.

PubMed

Freitag, Franziska; Kleinebudde, Peter

2003-07-01

The effect of roll compaction/dry granulation on the particle and bulk material characteristics of different magnesium carbonates was evaluated. The flowability of all materials could be improved, even by the application of low specific compaction forces. The tablet properties made of powder and dry granulated magnesium carbonate were compared. Roll compaction/dry granulation resulted in a modified compactibility of the material and, consequently, tablets with reduced tensile strength. The higher relative tap density of the compacted material does not allow a densification to the same extent as the uncompacted powder. The degree of densification during tableting can be expressed as the ratio of the relative tablet density to the relative tap density of the feed material. Increasing the specific compaction forces resulted in higher apparent mean yield pressure, gained from Heckel plots, of all materials analysed. The partial loss of compactibility leads to the demand of low loads during roll compaction. Comparing the tablet properties of different magnesium carbonates reveals an obvious capping disposition. However, it depends on the type of magnesium carbonate, the specific compaction force and also on the tableting force applied.

Thermophysical properties of hydrophobised lime plasters - The influence of ageing

NASA Astrophysics Data System (ADS)

Pavlíková, Milena; Zemanová, Lucie; Pavlík, Zbyšek

2017-07-01

The building envelope is a principal responsible for buildings energy loses. Lime plasters as the most popular finishing materials of historical buildings and culture monuments influence the thermal behaviour as well as construction material of masonry. On this account, the effect of ageing on the thermophysical properties of a newly designed lime plasters containing hydrophobic admixture is analysed in the paper. For the comparative purposes, the reference lime plaster is tested. The ageing is accelerated with controlled carbonation process to simulate the final plasters properties. Basic characterization of the tested materials is done using bulk density, matrix density, and porosity measurements. Thermal conductivity and volumetric heat capacity are experimentally assessed using a transient impulse method. The obtained data revealed the significant changes of the both studied thermal parameters in the dependence on plasters composition and age. The assessed material parameters will be stored in a material database, where will find use as an input data for computational modelling of heat transport in this type of porous building materials and evaluation of energy-savings and sustainability issues.

Macroscopic anisotropic bone material properties in children with severe osteogenesis imperfecta.

PubMed

Albert, Carolyne; Jameson, John; Tarima, Sergey; Smith, Peter; Harris, Gerald

2017-11-07

Children with severe osteogenesis imperfecta (OI) typically experience numerous fractures and progressive skeletal deformities over their lifetime. Recent studies proposed finite element models to assess fracture risk and guide clinicians in determining appropriate intervention in children with OI, but lack of appropriate material property inputs remains a challenge. This study aimed to characterize macroscopic anisotropic cortical bone material properties and investigate relationships with bone density measures in children with severe OI. Specimens were obtained from tibial or femoral shafts of nine children with severe OI and five controls. The specimens were cut into beams, characterized in bending, and imaged by synchrotron radiation X-ray micro-computed tomography. Longitudinal modulus of elasticity, yield strength, and bending strength were 32-65% lower in the OI group (p<0.001). Yield strain did not differ between groups (p≥0.197). In both groups, modulus and strength were lower in the transverse direction (p≤0.009), but anisotropy was less pronounced in the OI group. Intracortical vascular porosity was almost six times higher in the OI group (p<0.001), but no differences were observed in osteocyte lacunar porosity between the groups (p=0.086). Volumetric bone mineral density was lower in the OI group (p<0.001), but volumetric tissue mineral density was not (p=0.770). Longitudinal OI bone modulus and strength were correlated with volumetric bone mineral density (p≤0.024) but not volumetric tissue mineral density (p≥0.099). Results indicate that cortical bone in children with severe OI yields at the same strain as normal bone, and that their decreased bone material strength is associated with reduced volumetric bone mineral density. These results will enable the advancement of fracture risk assessment capability in children with severe OI. Copyright © 2017 Elsevier Ltd. All rights reserved.

Poly(Amide-imide) Aerogel Materials Produced via an Ice Templating Process

PubMed Central

Gawryla, Matthew D.; Arndt, Eric M.

2018-01-01

Low density composites of sodium montmorillonite and poly(amide-imide) polymers have been created using an ice templating method, which serves as an alternative to the often-difficult foaming of high temperature/high performance polymers. The starting polymer was received in the poly(amic acid) form which can be cured using heat, into a water insoluble amide-imide copolymer. The resulting materials have densities in the 0.05 g/cm3 range and have excellent mechanical properties. Using a tertiary amine as a processing aid provides for lower viscosity and allows more concentrated polymer solutions to be used. The concentration of the amine relative to the acid groups on the polymer backbone has been found to cause significant difference in the mechanical properties of the dried materials. The synthesis and characterization of low density versions of two poly(amide-imide) polymers and their composites with sodium montmorillonite clay are discussed in the present work. PMID:29401663

Poly(Amide-imide) Aerogel Materials Produced via an Ice Templating Process.

PubMed

Gawryla, Matthew D; Arndt, Eric M; Sánchez-Soto, Miguel; Schiraldi, David A

2018-02-03

Low density composites of sodium montmorillonite and poly(amide-imide) polymers have been created using an ice templating method, which serves as an alternative to the often-difficult foaming of high temperature/high performance polymers. The starting polymer was received in the poly(amic acid) form which can be cured using heat, into a water insoluble amide-imide copolymer. The resulting materials have densities in the 0.05 g/cm³ range and have excellent mechanical properties. Using a tertiary amine as a processing aid provides for lower viscosity and allows more concentrated polymer solutions to be used. The concentration of the amine relative to the acid groups on the polymer backbone has been found to cause significant difference in the mechanical properties of the dried materials. The synthesis and characterization of low density versions of two poly(amide-imide) polymers and their composites with sodium montmorillonite clay are discussed in the present work.

NREL Researchers Create New Materials With Unusual Properties | News | NREL

Science.gov Websites

show how such new low-density materials can be made - with unique properties remarkably different from compounds with atomic structures that didn't match, the researchers theorized that mixing two different high manganese telluride (MnTe) that have different crystal structures - the approach known as heterostructural

Disorder and defects are not intrinsic to boron carbide

NASA Astrophysics Data System (ADS)

Mondal, Swastik; Bykova, Elena; Dey, Somnath; Ali, Sk Imran; Dubrovinskaia, Natalia; Dubrovinsky, Leonid; Parakhonskiy, Gleb; van Smaalen, Sander

2016-01-01

A unique combination of useful properties in boron-carbide, such as extreme hardness, excellent fracture toughness, a low density, a high melting point, thermoelectricity, semi-conducting behavior, catalytic activity and a remarkably good chemical stability, makes it an ideal material for a wide range of technological applications. Explaining these properties in terms of chemical bonding has remained a major challenge in boron chemistry. Here we report the synthesis of fully ordered, stoichiometric boron-carbide B13C2 by high-pressure-high-temperature techniques. Our experimental electron-density study using high-resolution single-crystal synchrotron X-ray diffraction data conclusively demonstrates that disorder and defects are not intrinsic to boron carbide, contrary to what was hitherto supposed. A detailed analysis of the electron density distribution reveals charge transfer between structural units in B13C2 and a new type of electron-deficient bond with formally unpaired electrons on the C-B-C group in B13C2. Unprecedented bonding features contribute to the fundamental chemistry and materials science of boron compounds that is of great interest for understanding structure-property relationships and development of novel functional materials.

Effects of Ceramic Density and Sintering Temperature on the Mechanical Properties of a Novel Polymer-Infiltrated Ceramic-Network Zirconia Dental Restorative (Filling) Material.

PubMed

Li, Weiyan; Sun, Jian

2018-05-10

BACKGROUND Polymer-infiltrated ceramic-network (PICN) dental material is a new and practical development in orthodontics. Sintering is the process of forming a stable solid mass from a powder by heating without melting. The aim of this study was to evaluate the effects of sintering temperature on the mechanical properties of a PICN zirconia dental material. MATERIAL AND METHODS A dense zirconia ceramic and four PICN zirconia dental materials, with varying porosities, were sintered at three different temperatures; 12 PICN zirconia dental materials based on these porous ceramics were prepared, as well as a pure polymer. After the specimen preparation, flexural strength and elastic modulus values were measured using the three-point bending test, and fracture toughness were determined by the single-edge notched beam (SENB) method. The Vickers hardness test method was used with an indentation strength (IS) test. Scanning electron microscopy (SEM) was used to examine the microstructure of the ceramic surface and the fracture surface. RESULTS Mechanical properties of the PICN dental materials, including flexural strength, elastic modulus, fracture toughness, and hardness, were more similar to the properties of natural teeth when compared with traditional dental ceramic materials, and were affected by the density and sintering temperature. SEM showed that the porous ceramic network became cohesive and that the length of cracks in the PICN dental material was reduced. CONCLUSIONS PICN zirconia dental materials were characterized by similar mechanical properties to natural dental tissues, but further studies are required continue to improve the similarities with natural human enamel and dentin.

Effects of Ceramic Density and Sintering Temperature on the Mechanical Properties of a Novel Polymer-Infiltrated Ceramic-Network Zirconia Dental Restorative (Filling) Material

PubMed Central

Li, Weiyan

2018-01-01

Background Polymer-infiltrated ceramic-network (PICN) dental material is a new and practical development in orthodontics. Sintering is the process of forming a stable solid mass from a powder by heating without melting. The aim of this study was to evaluate the effects of sintering temperature on the mechanical properties of a PICN zirconia dental material. Material/Methods A dense zirconia ceramic and four PICN zirconia dental materials, with varying porosities, were sintered at three different temperatures; 12 PICN zirconia dental materials based on these porous ceramics were prepared, as well as a pure polymer. After the specimen preparation, flexural strength and elastic modulus values were measured using the three-point bending test, and fracture toughness were determined by the single-edge notched beam (SENB) method. The Vickers hardness test method was used with an indentation strength (IS) test. Scanning electron microscopy (SEM) was used to examine the microstructure of the ceramic surface and the fracture surface. Results Mechanical properties of the PICN dental materials, including flexural strength, elastic modulus, fracture toughness, and hardness, were more similar to the properties of natural teeth when compared with traditional dental ceramic materials, and were affected by the density and sintering temperature. SEM showed that the porous ceramic network became cohesive and that the length of cracks in the PICN dental material was reduced. Conclusions PICN zirconia dental materials were characterized by similar mechanical properties to natural dental tissues, but further studies are required continue to improve the similarities with natural human enamel and dentin. PMID:29746449

In Vitro Evaluation and Mechanism Analysis of the Fiber Shedding Property of Textile Pile Debridement Materials

PubMed Central

Fu, Yijun; Xie, Qixue; Lao, Jihong; Wang, Lu

2016-01-01

Fiber shedding is a critical problem in biomedical textile debridement materials, which leads to infection and impairs wound healing. In this work, single fiber pull-out test was proposed as an in vitro evaluation for the fiber shedding property of a textile pile debridement material. Samples with different structural design (pile densities, numbers of ground yarns and coating times) were prepared and estimated under this testing method. Results show that single fiber pull-out test offers an appropriate in vitro evaluation for the fiber shedding property of textile pile debridement materials. Pull-out force for samples without back-coating exhibited a slight escalating trend with the supplement in pile density and number of ground yarn plies, while back-coating process significantly raised the single fiber pull-out force. For fiber shedding mechanism analysis, typical pull-out behavior and failure modes of the single fiber pull-out test were analyzed in detail. Three failure modes were found in this study, i.e., fiber slippage, coating point rupture and fiber breakage. In summary, to obtain samples with desirable fiber shedding property, fabric structural design, preparation process and raw materials selection should be taken into full consideration. PMID:28773428

Material properties effects on the detonation spreading and propagation of diaminoazoxyfurazan (DAAF)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Francois, Elizabeth Green; Morris, John S; Novak, Alan M

2010-01-01

Recent dynamic testing of Diaminoazoxyfurazan (DAAF) has focused on understanding the material properties affecting the detonation propagation, spreading, behavior and symmetry. Small scale gap testing and wedge testing focus on the sensitivity to shock with the gap test including the effects of particle size and density. Floret testing investigates the detonation spreading as it is affected by particle size, density, and binder content. The polyrho testing illustrates the effects of density and binder content on the detonation velocity. Finally the detonation spreading effect can be most dramatically seen in the Mushroom and Onionskin tests where the variations due to densitymore » gradients, pressing methods and geometry can be seen on the wave breakout behavior.« less

Collagen/hydroxyapatite composite materials with desired ceramic properties.

PubMed

Andronescu, Ecaterina; Voicu, Georgeta; Ficai, Maria; Mohora, Ioana Anita; Trusca, Roxana; Ficai, Anton

2011-01-01

Our purpose was to obtain and characterize some collagen/hydroxyapatite (COLL/HA) hybrid composite materials with desired ceramic properties. The ceramic properties of these materials were achieved by combining two drying methods: controlled air drying at 30°C followed by freeze-drying. Through the function of the air drying times, the materials morphology varies from porous materials (when the materials are freeze-dried) up to dense materials (when the materials are air-dried), while the combined drying allows us to obtain an intermediary morphology. The composite materials intended to be used as bone grafts and in a drug delivery system were characterized by XRD, FTIR, SEM, and also by determining the ceramic properties by using the Arthur method. The ceramic properties of these COLL/HA composite materials vary in large range, for instance the density of the materials varies from 0.06 up to 1.5 g/cm(3) while the porosity varies from 96.5% down to 27.5%.

In vivo degradation in modern orthopaedic UHMWPE bearings and structural characterization of a novel alternative UHMWPE material

NASA Astrophysics Data System (ADS)

Reinitz, Steven D.

Ultra-high molecular weight polyethylene (UHMWPE) remains the most common bearing material for total joint arthroplasty. Advances in radiation cross-linking and other post-consolidation treatments have led to a rapid differentiation of polyethylene products on the market, with more than twenty unique materials currently being sold by the five largest orthopaedic manufacturers alone. Through oxidation, cross-link density, and free radical measurements, this work demonstrates for the first time that in vivo material degradation is occurring in cross-linked UHMWPE materials. Based on the rate of the reaction in certain materials, it is concluded that oxidative degradation may compromise the mechanical properties of the bearings in as few as ten years, potentially leading to early clinical failure of the devices. Using the knowledge gained from this work as well as previously published observations about UHMWPE oxidation, a two-mechanism model of oxidation is proposed that offers an explanation for the observed in vivo changes. From this model it is concluded that oxidative degradation is in part the result of in vivo chemical species. The two-mechanism model of oxidation suggests that different processing techniques for UHMWPE may reduce the risk of oxidative degradation. It is concluded that by avoiding any radiation cross-linking step, Equal Channel Angular Processing (ECAP) can produce UHMWPE materials with a reduced risk for in vivo oxidation while at the same time offering superior mechanical properties compared to commercially available UHMWPE materials, as well as similar wear behavior. Using dynamic mechanical analysis, the entanglement density in ECAP materials is quantified, and is related back to the ECAP processing parameters. The relationship between entanglement density and resultant material properties is established. The results will allow informed processing parameter selection for producing optimized materials for orthopaedics and other applications.

Processing and Modeling of Porous Copper Using Sintering Dissolution Process

NASA Astrophysics Data System (ADS)

Salih, Mustafa Abualgasim Abdalhakam

The growth of porous metal has produced materials with improved properties as compared to non-metals and solid metals. Porous metal can be classified as either open cell or closed cell. Open cell allows a fluid media to pass through it. Closed cell is made up of adjacent sealed pores with shared cell walls. Metal foams offer higher strength to weight ratios, increased impact energy absorption, and a greater tolerance to high temperatures and adverse environmental conditions when compared to bulk materials. Copper and its alloys are examples of these, well known for high strength and good mechanical, thermal and electrical properties. In the present study, the porous Cu was made by a powder metallurgy process, using three different space holders, sodium chloride, sodium carbonate and potassium carbonate. Several different samples have been produced, using different ratios of volume fraction. The densities of the porous metals have been measured and compared to the theoretical density calculated using an equation developed for these foams. The porous structure was determined with the removal of spacer materials through sintering process. The sintering process of each spacer material depends on the melting point of the spacer material. Processing, characterization, and mechanical properties were completed. These tests include density measurements, compression tests, computed tomography (CT) and scanning electron microscopy (SEM). The captured morphological images are utilized to generate the object-oriented finite element (OOF) analysis for the porous copper. Porous copper was formed with porosities in the range of 40-66% with density ranges from 3 to 5.2 g/cm3. A study of two different methods to measure porosity was completed. OOF (Object Oriented Finite Elements) is a desktop software application for studying the relationship between the microstructure of a material and its overall mechanical, dielectric, or thermal properties using finite element models based on real or simulated micrographs. OOF provides methods for segmenting images, creating meshes and solving of complex geometries using finite element models, and visualizing 2D results.

High-density carbon nanotube buckypapers with superior transport and mechanical properties.

PubMed

Zhang, Ling; Zhang, Guang; Liu, Changhong; Fan, Shoushan

2012-09-12

High-density buckypapers were obtained by using well-aligned carbon nanotube arrays. The density of the buckypapers was as high as 1.39 g cm(-3), which is close to the ultimate density of ideal buckypapers. Then we measured the transport and mechanical properties of the buckypapers. Our results demonstrated that its electrical and thermal conductivities could be almost linearly improved by increasing its density. In particular, its superior thermal conductivity is nearly twice that of common metals, which enables it a lightweight and more efficient heat-transfer materials. The Young's modulus of the buckypapers could reach a magnitude over 2 GPa, which is greatly improved compared with previous reported results. In view of this, our work provided a simple and convenient method to prepare high-density buckypapers with excellent transport and mechanical properties.

A composite material based on recycled tires

NASA Astrophysics Data System (ADS)

Malers, L.; Plesuma, R.; Locmele, L.

2009-01-01

The present study is devoted to the elaboration and investigation of a composite material based on mechanically grinded recycled tires and a polymer binder. The correlation between the content of the binder, some technological parameters, and material properties of the composite was clarified. The apparent density, the compressive stress at a 10% strain, the compressive elastic modulus in static and cyclic loadings, and the insulating properties (acoustic and thermal) were the parameters of special interest of the present investigation. It is found that a purposeful variation of material composition and some technological parameters leads to multifunctional composite materials with different and predictable mechanical and insulation properties.

Theoretical investigation of the structural, elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K, Rb and Cs)

NASA Astrophysics Data System (ADS)

Bouchenafa, M.; Sidoumou, M.; Halit, M.; Benmakhlouf, A.; Bouhemadou, A.; Maabed, S.; Bentabet, A.; Bin-Omran, S.

2018-02-01

Ab initio calculations were performed to investigate the structural, elastic, electronic and optical properties of the ternary layered systems AInS2 (A = K, Rb and Cs). The calculated structural parameters are in good agreement with the existing experimental data. Analysis of the electronic band structure shows that the three studied materials are direct band-gap semiconductors. Density of states, charge transfers and charge density distribution maps were computed and analyzed. Numerical estimations of the elastic moduli and their related properties for single-crystal and polycrystalline aggregates were predicted. The optical properties were calculated for incident radiation polarized along the [100], [010] and [001] crystallographic directions. The studied materials exhibit a noticeable anisotropic behaviour in the elastic and optical properties, which is expected due to the symmetry and the layered nature of these compounds.

The design and modeling of periodic materials with novel properties

NASA Astrophysics Data System (ADS)

Berger, Jonathan Bernard

Cellular materials are ubiquitous in our world being found in natural and engineered systems as structural materials, sound and energy absorbers, heat insulators and more. Stochastic foams made of polymers, metals and even ceramics find wide use due to their novel properties when compared to monolithic materials. Properties of these so called hybrid materials, those that combine materials or materials and space, are derived from the localization of thermomechanical stresses and strains on the mesoscale as a function of cell topology. The effects of localization can only be generalized in stochastic materials arising from their inherent potential complexity, possessing variations in local chemistry, microstructural inhomogeneity and topological variations. Ordered cellular materials on the other hand, such as lattices and honeycombs, make for much easier study, often requiring analysis of only a single unit-cell. Theoretical bounds predict that hybrid materials have the potential to push design envelopes offering lighter stiffer and stronger materials. Hybrid materials can achieve very low and even negative coefficients of thermal expansion (CTE) while retaining a relatively high stiffness -- properties completely unmatched by monolithic materials. In the first chapter of this thesis a two-dimensional lattice is detailed that possess near maximum stiffness, relative to the tightest theoretical bound, and low, zero and even appreciably negative thermal expansion. Its CTE and stiffness are given in closed form as a function of geometric parameters and the material properties. This result is confirmed with finite elements (FE) and experiment. In the second chapter the compressive stiffness of three-dimensional ordered foams, both closed and open cell, are predicted with FE and the results placed in property space in terms of stiffness and density. A novel structure is identified that effectively achieves theoretical bounds for Young's, shear and bulk modulus simultaneously, over a wide range of relative densities, greatly expanding the property space of available materials with a pragmatic manufacturable structure. A variety of other novel and previously studied ordered foam topologies are also presented that are largely representative of the spectrum of performance of such materials, shedding insight into the behavior of all cellular materials.

Raman Mapping for the Investigation of Nano-phased Materials

NASA Astrophysics Data System (ADS)

Gouadec, G.; Bellot-Gurlet, L.; Baron, D.; Colomban, Ph.

Nanosized and nanophased materials exhibit special properties. First they offer a good compromise between the high density of chemical bonds by unit volume, needed for good mechanical properties and the homogeneity of amorphous materials that prevents crack initiation. Second, interfaces are in very high concentration and they have a strong influence on many electrical and redox properties. The analysis of nanophased, low crystallinity materials is not straigtforward. The recording of Raman spectra with a geometric resolution close to 0.5 \\upmu {text{ m}^3} and the deep understanding of the Raman signature allow to locate the different nanophases and to predict the properties of the material. Case studies are discussed: advanced polymer fibres, ceramic fibres and composites, textured piezoelectric ceramics and corroded (ancient) steel.

Precision measurements of linear scattering density using muon tomography

NASA Astrophysics Data System (ADS)

Åström, E.; Bonomi, G.; Calliari, I.; Calvini, P.; Checchia, P.; Donzella, A.; Faraci, E.; Forsberg, F.; Gonella, F.; Hu, X.; Klinger, J.; Sundqvist Ökvist, L.; Pagano, D.; Rigoni, A.; Ramous, E.; Urbani, M.; Vanini, S.; Zenoni, A.; Zumerle, G.

2016-07-01

We demonstrate that muon tomography can be used to precisely measure the properties of various materials. The materials which have been considered have been extracted from an experimental blast furnace, including carbon (coke) and iron oxides, for which measurements of the linear scattering density relative to the mass density have been performed with an absolute precision of 10%. We report the procedures that are used in order to obtain such precision, and a discussion is presented to address the expected performance of the technique when applied to heavier materials. The results we obtain do not depend on the specific type of material considered and therefore they can be extended to any application.

Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

PubMed

Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

2008-02-13

Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

Thermal/acoustical aircraft insulation material

NASA Technical Reports Server (NTRS)

Struzik, E. A.; Kunz, R.; Lin, R.

1975-01-01

Attempts made to improve the acoustical properties of low density Fiberfrax foam, an aircraft insulation material, are reported. Characterizations were also made of the physical and thermal properties. Two methods, optimization of fiber blend composition and modification of the foam fabrication process, were examined as possible means of improving foam acoustics. Flame impingement tests were also made; results show performance was satisfactory.

Dynamic Demos.

ERIC Educational Resources Information Center

Sae, Andy S. W.

1991-01-01

Discusses 27 chemical demonstrations involving inexpensive, readily available materials that illustrate the following concepts: acid/base properties, gas properties, characteristics of carbon dioxide, chemiluminescence, freezing point depression, heat of vaporization; density, polymers, surface tension, polarity/nonpolarity, UV absorption,…

Correlation of materials properties with the atomic density concept

NASA Technical Reports Server (NTRS)

1975-01-01

Based on the hypothesis that the number of atoms per unit volume, accurately calculable for any substance of known real density and chemical composition, various characterizing parameters (energy levels of electrons interacting among atoms of the same or different kinds, atomic mass, bond intensity) were chosen for study. A multiple exponential equation was derived to express the relationship. Various properties were examined, and correlated with the various parameters. Some of the properties considered were: (1) heat of atomization, (2) boiling point, (3) melting point, (4) shear elastic modulus of cubic crystals, (5) thermal conductivity, and (6) refractive index for transparent substances. The solid elements and alkali halides were the materials studied. It is concluded that the number of different properties can quantitively be described by a common group of parameters for the solid elements, and a wide variety of compounds.

Interpenetrating polymer networks from acetylene terminated materials

NASA Technical Reports Server (NTRS)

Connell, J. W.; Hergenrother, P. M.

1989-01-01

As part of a program to develop high temperature/high performance structural resins for aerospace applications, the chemistry and properties of a novel class of interpenetrating polymer networks (IPNs) were investigated. These IPNs consist of a simple diacetylenic compound (aspartimide) blended with an acetylene terminated arylene ether oligomer. Various compositional blends were prepared and thermally cured to evaluate the effect of crosslink density on resin properties. The cured IPNs exhibited glass transition temperatures ranging from 197 to 254 C depending upon the composition and cure temperature. The solvent resistance, fracture toughness and coefficient of thermal expansion of the cured blends were related to the crosslink density. Isothermal aging of neat resin moldings, adhesive and composite specimens showed a postcure effect which resulted in improved elevated temperature properties. The chemistry, physical and mechanical properties of these materials will be discussed.

Low Density Materials

DTIC Science & Technology

2013-03-07

and toughness properties • Organic and inorganic components from molecular to macro length scales enables mechanically-robust materials with...Nanostructured Carbon 0D Fullerene 3D ? 13 DISTRIBUTION STATEMENT A – Unclassified, Unlimited Distribution Overarching Scientific Challenges

Important properties of bamboo pellets to be used as commercial solid fuel in China

Treesearch

Zhijia Liu; Benhua Fei; Zehui Jiang; Zhiyong Cai; Xing' e Liu

2014-01-01

Bamboo is a type of biomass material and has great potential as a bioenergy resource of the future in China. Some properties of bamboo pellets, length, diameter, moisture content (MC), particle density, bulk density, durability, fine content, ash, gross calorific value, combustion rate and heat release rate, were determined and the effects of MC and particle size (PS)...

Analysis of Cantilever-Beam Bending Stress Relaxation Properties of Thin Wood Composites

Treesearch

John F. Hunt; Houjiang Zhang; Yan Huang

2015-01-01

An equivalent strain method was used to analyze and determine material relaxation properties for specimens from particleboard, high density fiberboard, and medium density fiberboard. Cantilever beams were clamped and then deflected to 11 m and held for either 2 h or 3 h, while the load to maintain that deflection was measured vs. time. Plots of load relaxation for each...

Precursor Selection for Property Optimization in Biomorphic SiC Ceramics

NASA Technical Reports Server (NTRS)

Varela-Feria, F. M.; Lopez-Robledo, M. J.; Martinez-Fernandez, J.; deArellano-Lopez, A. R.; Singh, M.; Gray, Hugh R. (Technical Monitor)

2002-01-01

Biomorphic SiC ceramics have been fabricated using different wood precursors. The evolution of volume, density and microstructure of the woods, carbon performs, and final SiC products are systematically studied in order to establish experimental guidelines that allow materials selection. The wood density is a critical characteristic, which results in a particular final SiC density, and the level of anisotropy in mechanical properties in directions parallel (axial) and perpendicular (radial) to the growth of the wood. The purpose of this work is to explore experimental laws that can help choose a type of wood as precursor for a final SiC product, with a given microstructure, density and level of anisotropy. Preliminary studies of physical properties suggest that not only mechanical properties are strongly anisotropic, but also electrical conductivity and gas permeability, which have great technological importance.

A New Material Mapping Procedure for Quantitative Computed Tomography-Based, Continuum Finite Element Analyses of the Vertebra

PubMed Central

Unnikrishnan, Ginu U.; Morgan, Elise F.

2011-01-01

Inaccuracies in the estimation of material properties and errors in the assignment of these properties into finite element models limit the reliability, accuracy, and precision of quantitative computed tomography (QCT)-based finite element analyses of the vertebra. In this work, a new mesh-independent, material mapping procedure was developed to improve the quality of predictions of vertebral mechanical behavior from QCT-based finite element models. In this procedure, an intermediate step, called the material block model, was introduced to determine the distribution of material properties based on bone mineral density, and these properties were then mapped onto the finite element mesh. A sensitivity study was first conducted on a calibration phantom to understand the influence of the size of the material blocks on the computed bone mineral density. It was observed that varying the material block size produced only marginal changes in the predictions of mineral density. Finite element (FE) analyses were then conducted on a square column-shaped region of the vertebra and also on the entire vertebra in order to study the effect of material block size on the FE-derived outcomes. The predicted values of stiffness for the column and the vertebra decreased with decreasing block size. When these results were compared to those of a mesh convergence analysis, it was found that the influence of element size on vertebral stiffness was less than that of the material block size. This mapping procedure allows the material properties in a finite element study to be determined based on the block size required for an accurate representation of the material field, while the size of the finite elements can be selected independently and based on the required numerical accuracy of the finite element solution. The mesh-independent, material mapping procedure developed in this study could be particularly helpful in improving the accuracy of finite element analyses of vertebroplasty and spine metastases, as these analyses typically require mesh refinement at the interfaces between distinct materials. Moreover, the mapping procedure is not specific to the vertebra and could thus be applied to many other anatomic sites. PMID:21823740

Reduced mechanical load decreases the density, stiffness, and strength of cancellous bone of the mandibular condyle.

PubMed

Giesen, E B W; Ding, M; Dalstra, M; van Eijden, T M G J

2003-05-01

To investigate the influence of decreased mechanical loading on the density and mechanical properties of the cancellous bone of the human mandibular condyle. Destructive compressive mechanical tests were performed on cancellous bone specimens.Background. Reduced masticatory function in edentate people leads to a reduction of forces acting on the mandible. As bone reacts to its mechanical environment a change in its material properties can be expected. Cylindrical bone specimens were obtained from dentate and edentate embalmed cadavers. Mechanical parameters were determined in the axial and in the transverse directions. Subsequently, density parameters were determined according to a method based on Archimedes' principle. The apparent density and volume fraction of the bone were about 18% lower in the edentate group; no age-related effect on density was found. The decrease of bone in the edentate group was associated with a lower stiffness and strength (about 22% and 28%, respectively). The ultimate strain, however, did not differ between the two groups. Both groups had similar mechanical anisotropy; in axial loading the bone was stiffer and stronger than in transverse loading. Reduced mechanical load had affected the density and herewith the mechanical properties of condylar cancellous bone, but not its anisotropy. The change in material properties of the cancellous bone after loss of teeth indicate that the mandibular condyle is sensitive for changes in its mechanical environment. Therefore, changes in mechanical loading of the condyle have to be accounted for in surgical procedures of the mandible.

Ultra-high density diffraction grating

DOEpatents

Padmore, Howard A.; Voronov, Dmytro L.; Cambie, Rossana; Yashchuk, Valeriy V.; Gullikson, Eric M.

2012-12-11

A diffraction grating structure having ultra-high density of grooves comprises an echellette substrate having periodically repeating recessed features, and a multi-layer stack of materials disposed on the echellette substrate. The surface of the diffraction grating is planarized, such that layers of the multi-layer stack form a plurality of lines disposed on the planarized surface of the structure in a periodical fashion, wherein lines having a first property alternate with lines having a dissimilar property on the surface of the substrate. For example, in one embodiment, lines comprising high-Z and low-Z materials alternate on the planarized surface providing a structure that is suitable as a diffraction grating for EUV and soft X-rays. In some embodiments, line density of between about 10,000 lines/mm to about 100,000 lines/mm is provided.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness

NASA Astrophysics Data System (ADS)

Berger, J. B.; Wadley, H. N. G.; McMeeking, R. M.

2017-02-01

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness.

PubMed

Berger, J B; Wadley, H N G; McMeeking, R M

2017-03-23

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation.

PubMed

Shokuhfar, Ali; Arab, Behrouz

2013-09-01

Recently, great attention has been focused on using epoxy polymers in different fields such as aerospace, automotive, biotechnology, and electronics, owing to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate the cross linking of diglycidyl ether of bisphenol-A (DGEBA) with diethylenetriamine (DETA) curing agent, and to study the behavior of resulted epoxy polymer with different conversion rates. The constant-strain (static) approach was then applied to calculate the mechanical properties (Bulk, shear and Young's moduli, elastic stiffness constants, and Poisson's ratio) of the uncured and cross-linked systems. Estimated material properties were found to be in good agreement with experimental observations. Moreover, the dependency of mechanical properties on the cross linking density was investigated and revealed improvements in the mechanical properties with increasing the cross linking density. The radial distribution function (RDF) was also used to study the evolution of local structures of the simulated systems as a function of cross linking density.

Theoretical Investigation of Half-Metallic Oxides XFeO3 (X = Sr, Ba) via Modified Becke-Johnson Potential Scheme

NASA Astrophysics Data System (ADS)

Maqsood, Saba; Rashid, Muhammad; Din, Fasih Ud; Saddique, M. Bilal; Laref, A.

2018-03-01

The cubic XFeO3 (X = Sr, Ba) perovskite oxides are studied for their thermodynamic stability in the ferromagnetic phase by using density functional theory calculations. We also explore the elastic properties of these compounds in terms of elastic constants C ij, bulk modulus B, shear modulus G, anisotropy factor A, Poisson's ratio ν and the B/ G ratio. The electronic properties are examined to elucidate the magnetic order, and the thermoelectric properties of XFeO3 (X = Sr, Ba) materials are also presented. The modified Becke-Johnson local density approximation scheme has been used to compute the electronic band structure and density of states, which show that these materials are half-metallic ferromagnetic. We study the magnetic properties by computing the crystal field energy (ΔCF), John-Teller energy (ΔJT) and the exchange splitting energies Δx( d) and Δx( pd). Our results indicate that strong hybridization causes a decrease in the magnetic moment of Fe, which then produces permanent magnetic moments in the nonmagnetic sites.

Natural Tissue Microenvironmental Conditions Modulate Adhesive Material Performance

PubMed Central

Oliva, Nuria; Shitreet, Sagi; Abraham, Eytan; Stanley, Butch; Edelman, Elazer R.; Artzi, Natalie

2015-01-01

We designed and optimized tissue-responsive adhesive materials by matching material and tissue properties. A two-component material based on dextran aldehyde and dendrimer amine provides a cohesive gel through aldehyde–amine cross-linking and an adhesive interface created by a dextran aldehyde-selective reaction with tissue amines. By altering aldehyde–amine chemistry, we examined how variations in tissue surfaces (serosal amine density in the duodenum, jejunum, and ileum) affect interactions with adhesive materials of varied compositions (aldehyde content). Interestingly, the same adhesive formulation reacts differentially with the three regions of the small intestine as a result of variation in the tissue amine density along the intestinal tract, affecting the tissue–material interfacial morphology, adhesion strength, and adhesive mechanical properties. Whereas tissues provide chemical anchors for interaction with materials, we were able to tune the adhesion strength for each section of the small intestine tissue by altering the adhesive formulation using a two-component material with flexible variables aimed at controlling the aldehyde/amine ratio. This tissue-specific approach should be applied to the broad spectrum of biomaterials, taking into account specific microenvironmental conditions in material design. PMID:23046479

Synthesis, strctural and electrochemical characterizations of lithium- manganese- rich composite cathode materials for lithium ion batteries

NASA Astrophysics Data System (ADS)

Wang, Dapeng

The electrification trend for transportation systems requires alternative cathode materials to LiCoO2 with improved safety, lowered cost and extended cycle life. Lithium- manganese- rich composite cathode materials, which can be presented in a two component notation as xLi2MnO3·(1-x)LiMO 2, (M= Ni, Co or Mn) have superior cost and energy density advantages. These cathode materials have shown success in laboratory scale experiments, but are still facing challenges such as voltage fade, moderate rate capacity and tap density for commercialization. The synthesis of precursors with high packing density and suitable physical properties is critical to achieve high energy density as well as the other acceptable electrochemical performance for the next generation lithium ion batteries. The aim of this study is to correlate the electrochemical properties of materials to their structural, morphological, and physical properties by coordinating the science of synthesis with the science of function, in order to enable the use of these compounds in vehicle technologies. Three different precursors including carbonate, hydroxide and oxalate were synthesized by co-precipitation reactions using continuous stirred tank reactor (CSTR) under various conditions. Research focused on areas such as nucleation and growth mechanisms, synthesis optimizations, and intrinsic limitations of each co-precipitation method. A combination of techniques such as PSA, BET, SEM, EDX FIB, TEM, Raman, FTIR, TGA-DSC, XRD, and ICP-MS, as well as electrochemical test methods such as cycling, CV, EIS and HPPC tests were used in correlation with each other in order to deepen our understanding to these materials. Related topics such as the composite structure formation process during the solid state reaction, lithium and nickel content effects on the cathode properties were also discussed. Additionally, the side reactions between the active materials and electrolyte as a result of the high charge potential were mitigated through a simple wet chemical surface coating method, and the positive effect of the surface coating on the cells' performance was also discussed.

Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bialy, Agata; Jensen, Peter B.; Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Fysikvej 311, DK-2800 Kgs. Lyngby

Metal halide ammines are very attractive materials for ammonia absorption and storage—applications where the practically accessible or usable gravimetric and volumetric storage densities are of critical importance. Here we present, that by combining advanced computational materials prediction with spray drying and in situ thermogravimetric and structural characterization, we synthesize a range of new, stable barium-strontium chloride solid solutions with superior ammonia storage densities. By tuning the barium/strontium ratio, different crystallographic phases and compositions can be obtained with different ammonia ab- and desorption properties. In particular it is shown, that in the molar range of 35–50% barium and 65–50% strontium, stablemore » materials can be produced with a practically usable ammonia density (both volumetric and gravimetric) that is higher than any of the pure metal halides, and with a practically accessible volumetric ammonia densities in excess of 99% of liquid ammonia. - Graphical abstract: Thermal desorption curves of ammonia from Ba{sub x}Sr{sub (1−x)}Cl{sub 2} mixtures with x equal to 0.125, 0.25 and 0.5 and atomic structure of Sr(NH{sub 3}){sub 8}Cl{sub 2}. - Highlights: • Solid solutions of strontium and barium chloride were synthesized by spray drying. • Adjusting molar ratios led to different crystallographic phases and compositions. • Different molar ratios led to different ammonia ab-/desorption properties. • 35–50 mol% BaCl{sub 2} in SrCl{sub 2} yields higher ammonia density than any other metal halide. • DFT calculations can be used to predict properties of the mixtures.« less

Here and now: the intersection of computational science, quantum-mechanical simulations, and materials science

NASA Astrophysics Data System (ADS)

Marzari, Nicola

The last 30 years have seen the steady and exhilarating development of powerful quantum-simulation engines for extended systems, dedicated to the solution of the Kohn-Sham equations of density-functional theory, often augmented by density-functional perturbation theory, many-body perturbation theory, time-dependent density-functional theory, dynamical mean-field theory, and quantum Monte Carlo. Their implementation on massively parallel architectures, now leveraging also GPUs and accelerators, has started a massive effort in the prediction from first principles of many or of complex materials properties, leading the way to the exascale through the combination of HPC (high-performance computing) and HTC (high-throughput computing). Challenges and opportunities abound: complementing hardware and software investments and design; developing the materials' informatics infrastructure needed to encode knowledge into complex protocols and workflows of calculations; managing and curating data; resisting the complacency that we have already reached the predictive accuracy needed for materials design, or a robust level of verification of the different quantum engines. In this talk I will provide an overview of these challenges, with the ultimate prize being the computational understanding, prediction, and design of properties and performance for novel or complex materials and devices.

Jet engine applications for materials with nanometer-scale dimensions

NASA Technical Reports Server (NTRS)

Appleby, J. W., Jr.

1995-01-01

The performance of advanced military and commercial gas turbine engines is often linked to advances in materials technology. High performance gas turbine engines being developed require major material advances in strength, toughness, reduced density and improved temperature capability. The emerging technology of nanostructured materials has enormous potential for producing materials with significant improvements in these properties. Extraordinary properties demonstrated in the laboratory include material strengths approaching theoretical limit, ceramics that demonstrate ductility and toughness, and materials with ultra-high hardness. Nanostructured materials and coatings have the potential for meeting future gas turbine engine requirements for improved performance, reduced weight and lower fuel consumption.

Jet engine applications for materials with nanometer-scale dimensions

NASA Technical Reports Server (NTRS)

Appleby, J. W., Jr.

1995-01-01

The performance of advanced military and commercial gas turbine engines is often linked to advances in materials technology. High performance gas turbine engines being developed require major material advances in strength, toughness, reduced density and improved temperature capability. The emerging technology of nanostructured materials has enormous potential for producing materials with significant improvements in these properties. Extraordinary properties demonstrated in the laboratory include material strengths approaching theoretical limit, ceramics that demonstrate ductility and toughness, and material with ultra-high hardness. Nanostructured materials and coatings have the potential for meeting future gas turbine engine requirements for improved performance, reduced weight and lower fuel consumption.

Constraining Bulk Densities of Near-Earth Asteroid Surfaces from Radar Observations Using Laboratory Measurements of Permittivity

NASA Astrophysics Data System (ADS)

Hickson, D. C.; Boivin, A.; Daly, M. G.; Ghent, R. R.; Nolan, M. C.; Tait, K.; Cunje, A.; Tsai, C. A.

2017-12-01

Planetary radar is widely used to survey the Near-Earth Asteroid (NEA) population and can provide insight into target shapes, sizes, and spin states. The dual-polarization reflectivity is sensitive to surface roughness as well as material properties, specifically the real part of the complex permittivity, or dielectric constant. Knowledge of the behavior of the dielectric constant of asteroid regolith analogue material with environmental parameters can be used to inversely solve for such parameters, such as bulk density, from radar observations. In this study laboratory measurements of the complex permittivity of powdered aluminum oxide and dunite samples are performed in a low-pressure environment chamber using a coaxial transmission line from roughly 1 GHz to 8.5 GHz. The bulk densities of the samples are varied across the measurements by incrementally adding silica aerogel, a low-density material with a very low dielectric constant. This allows the alteration of the proportions of void space to solid particle grains to achieve microgravity-relevant porosities without significantly altering the dielectric properties of the powder sample. The data are then modeled using various electromagnetic mixing equations to characterize the change in dielectric constant with increasing volume fractions of void space (decreasing bulk density). Using spectral analogues as constraints on the composition of NEAs allows us to calculate the range in bulk densities in the near surface of NEAs that have been observed by planetary radar. Utilizing existing radar data from Arecibo Observatory we calculate the bulk density in the near-surface on (101955) Bennu, the target of NASA's OSIRIS-Rex mission, to be ρ = 1.27 ± 0.33 g cm-3 based on an average of the likely range in particle density and dielectric constant of the regolith material.

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

NASA Astrophysics Data System (ADS)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

JDFTx: Software for joint density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

High Density Polyetherurethane Foam as a Fragmentation and Radiographic Surrogate for Cortical Bone

PubMed Central

Beardsley, Christina L; Heiner, Anneliese D; Brandser, Eric A; Marsh, J Lawrence; Brown, Thomas D

2000-01-01

Background Although one of the most important factors in predicting outcome of articular fracture, the comminution of the fracture is only subjectively assessed. To facilitate development of objective, quantitative measures of comminution phenomena, there is need for a bone fragmentation surrogate. Methods Laboratory investigation was undertaken to develop and characterize a novel synthetic material capable of emulating the fragmentation and radiographic behavior of human cortical bone. Result Screening tests performed with a drop tower apparatus identified high-density polyetherurethane foam as having suitable fragmentation properties. The material's impact behavior and its quasi-static mechanical properties are here described. Dispersal of barium sulfate (BaSO4) in the resin achieved radio-density closely resembling that of bone, without detectably altering mechanical behavior. The surrogate material's ultimate strength, elastic modulus, and quasi-static toughness are within an order of magnitude of those of mammalian cortical bone. The spectrum of comminution patterns produced by this material when impacted with varying amounts of energy is very comparable to the spectrum of bone fragment comminution seen clinically. Conclusions A novel high-density polyetherurethane foam, when subjected to impact loading, sustains comminuted fracture in a manner strikingly similar to cortical bone. Moreover, since the material also can be doped with radio-opacifier so as to closely emulate bone's radiographic signature, it opens many new possibilities for CT-based systematic study of comminution phenomena. PMID:10934621

Computational Screening of 2D Materials for Photocatalysis.

PubMed

Singh, Arunima K; Mathew, Kiran; Zhuang, Houlong L; Hennig, Richard G

2015-03-19

Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

Thermal Properties of Algerian Diatomite, Study of the Possibility to Its Use in the Thermal Insulation

NASA Astrophysics Data System (ADS)

Hamdi, Boualem; Hamdi, Safia

The chemical and physical properties of a Algerian diatomite were given before and after heat treatment and chemical with an aim of a use in the heat insulation of constructions. The preliminary results obtained showed that this material is extremely porous (porosity >70 %), characterized of a low density and a very low thermal conductivity. These promising properties support the use of this local material in the thermal insulation.

Monte carlo simulation of innovative neutron and photon shielding material composing of high density concrete, waste rubber, lead and boron carbide

NASA Astrophysics Data System (ADS)

Aim-O, P.; Wongsawaeng, D.; Phruksarojanakun, P.; Tancharakorn, S.

2017-06-01

High-density concrete exhibits high strength and can perform an important role of gamma ray attenuation. In order to upgrade this material’s radiation-shielding performance, hydrogen-rich material can be incorporated. Waste rubber from vehicles has high hydrogen content which is the prominent characteristic to attenuate neutron. The objective of this work was to evaluate the radiation-shielding properties of this composite material against neutron and photon radiations. Monte Carlo transport simulation was conducted to simulate radiation through the composite material. Am-241/Be was utilized for neutron source and Co-60 for photon source. Parameters of the study included volume percentages of waste rubber, lead and boron carbide and thickness of the shielding material. These designs were also fabricated and the radiation shielding properties were experimentally evaluated. The best neutron and gamma ray shielding material was determined to be high-density concrete mixed with 5 vol% crumb rubber and 5 vol% lead powder. This shielding material increased the neutron attenuation by 64% and photon attenuation by 68% compared to ordinary concrete. Also, increasing the waste rubber content to greater than 5% resulted in a decrease in the radiation attenuation. This innovative composite radiation shielding material not only benefits nuclear science and engineering applications, but also helps solve the environmental issue of waste rubber.

The Feasibility of Sugar Palm (Arenga pinnata) Trunk for Raw Material of Parquet (Wood Flooring)

NASA Astrophysics Data System (ADS)

Nuryawan, A.; Tarigan, A.; Hakim, L.

2017-03-01

In the market, parquet was made from high density wood such as teak, merbau, kempas, ulin, oak, lime, maple, or other high density wood. Parquet has been used for flooring in specific buildings, for instance sport hall, library, commercial building (i.e hotel lobby, hypermarket), and office building. Because of the scarcity of high density wood nowadays and in order to find out the alternative material for wood flooring, the utilization of sugar palm trunk was considered. In this contribution, unproductive sugar palm tree was cut down and divided into three sections using chain saw, namely bottom, middle, and tip. For each section, physical and mechanical samples testing were made according to British Standard 373:1957 for small clear specimen. Investigation of both properties was done in ambient temperature with at least three replications. Instron UTM (Universal Testing Machine) was used to evaluate the mechanical properties. Results of the physical testing (density, moisture content and tangential shrinkage) showed the entire trunk was suitable for raw material of parquet. However, the results of mechanical testing (hardness, MOE/modulus of elasticity, MOR/modulus of rupture, and compression perpendicular to grain) showed only bottom and middle parts were suitable for raw material of parquet while the upper part was vice versa.

Microplasma device architectures with various diamond nanostructures

NASA Astrophysics Data System (ADS)

Kunuku, Srinivasu; Jothiramalingam Sankaran, Kamatchi; Leou, Keh-Chyang; Lin, I.-Nan

2017-02-01

Diamond nanostructures (DNSs) were fabricated from three different morphological diamonds, microcrystalline diamond (MCD), nanocrystalline diamond (NCD), and ultrananocrystalline diamond (UNCD) films, using a reactive ion etching method. The plasma illumination (PI) behavior of microplasma devices using the DNSs and the diamond films as cathode were investigated. The Paschen curve approach revealed that the secondary electron emission coefficient (γ value) of diamond materials is similar irrespective of the microstructure (MCD, NCD, and UNCD) and geometry of the materials (DNSs and diamond films). The diamond materials show markedly larger γ-coefficient than conventional metallic cathode materials such as Mo that resulted in markedly better PI behavior for the corresponding microplasma devices. Moreover, the PI behavior, i.e. the voltage dependence of plasma current density (J pl-V), plasma density (n e-V), and the robustness of the devices, varied markedly with the microstructure and geometry of the cathode materials that was closely correlated to the electron field emission (EFE) properties of the cathode materials. The UNCD nanopillars, possessing good EFE properties, resulted in superior PI behavior, whereas the MCD diamond films with insufficient EFE properties led to inferior PI behavior. Consequently, enhancement of plasma characteristics is the collective effects of EFE behavior and secondary electron emission characteristics of diamond-based cathode materials.

Improved construction materials for polar regions using microcellular thermoplastic foams

NASA Technical Reports Server (NTRS)

Cunningham, Daniel J.

1994-01-01

Microcellular polymer foams (MCF) are thermoplastic foams with very small cell diameters, less than 10 microns, and very large cell densities, 10(exp 9) to 10(exp 15) cells per cubic centimeter of unfoamed material. The concept of foaming polymers with microcellular voids was conceived to reduce the amount of material used for mass-produced items without compromising the mechanical properties. The reasoning behind this concept was that if voids smaller than the critical flaw size pre-existing in polymers were introduced into the matrix, they would not affect the overall strength of the product. MCF polycarbonate (PC), polystyrene (PS), and polyvinyl chloride (PVC) were examined to determine the effects of the microstructure towards the mechanical properties of the materials at room and arctic temperatures. Batch process parameters were discovered for these materials and foamed samples of three densities were produced for each material. To quantify the toughness and strength of these polymers, the tensile yield strength, tensile toughness, and impact resistance were measured at room and arctic temperatures. The feasibility of MCF polymers has been demonstrated by the consistent and repeatable MCF microstructures formed, but the improvements in the mechanical properties were not conclusive. Therefore the usefulness of the MCF polymers to replace other materials in arctic environments is questionable.

Thermophysical Property Measurements in the MSFC ESL

NASA Technical Reports Server (NTRS)

Hyers, R. W.; Rogers, J. R.; Robinson, M. B.; Rathz, T. J.; Curreri, Peter A. (Technical Monitor)

2002-01-01

Electrostatic Levitation (ESL) is an advanced technique for containerless processing of metals, ceramics, and semiconductors. Because no container is required, there is no contamination from reaction with a crucible, allowing processing of high temperature, highly reactive melts. The high vacuum processing environment further reduces possible contamination of the samples. Finally, there is no container to provide heterogeneous nucleation sites, so the undercooled range is also accessible for many materials. For these reasons, ESL provides a unique environment for measuring thermophysical properties of liquid materials. The properties that can be measured in ESL include density, surface tension, viscosity, electrical and thermal conductivity, specific heat, phase diagram, TTT- and CCT- curves, and other thermodynamic properties. In this paper, we present data on surface tension and viscosity, measured by the oscillating drop technique, and density, measured by an automated photographic technique, measured in the ESL at NASA Marshall Space Flight Center.

Few layered vanadyl phosphate nano sheets-MWCNT hybrid as an electrode material for supercapacitor application

NASA Astrophysics Data System (ADS)

Dutta, Shibsankar; De, Sukanta

2016-05-01

It have been already seen that 2-dimensional nano materials are the suitable choice for the supercapacitor application due to their large specific surface area, electrochemical active sites, micromechanical flexibility, expedite ion migration channel properties. Free standing hybrid films of functionalized MWCNT (- COOH group) and α-Vanadyl phosphates (VOPO42H2O) are prepared by vacuum filtering. The surface morphology and microstructure of the samples are studied by transmission electron microscope, field emission scanning electron microscope, XRD, Electrochemical properties of hybrid films have been investigated systematically in 1M Na2SO4 aqueous electrolyte. The hybrid material exhibits a high specific capacitance 236 F/g with high energy density of 65.6 Wh/Kg and a power density of 1476 W/Kg.

Recent advances in photonics packaging materials

NASA Astrophysics Data System (ADS)

Zweben, Carl

2006-02-01

There are now over a dozen low-CTE materials with thermal conductivities between that of copper (400 w/m-K) and over 4X copper (1700 W/m-K). Most have low densities. For comparison, traditional low-CTE packaging materials like copper/tungsten have thermal conductivities that are little or no better than that of aluminum (200 W/m-K) and high densities. There are also low-density thermal insulators with low CTEs. Some advanced materials are low cost. Most do not outgas. They have a wide range of electrical properties that can be used to minimize electromagnetic emissions or provide EMI shielding. Several are now in commercial and aerospace applications, including laser diode packages; light-emitting diode (LED) packages; thermoelectric cooler bases, plasma displays; power modules; servers; laptops; heat sinks; thermally conductive, low-CTE printed circuit boards; and printed circuit board cold plates. Advanced material payoffs include: improved thermal performance, reliability, alignment and manufacturing yield; reduced thermal stresses and heating power requirements; simplified thermal design; enablement of hard solder direct attach; weight savings up to 85%; size reductions up to 65%; and lower cost. This paper discusses the large and increasing number of advanced packaging materials, including properties, development status, applications, increasing manufacturing yield, cost, lessons learned and future directions, including nanocomposites.

Sustainable hemp-based composites for the building industry application

NASA Astrophysics Data System (ADS)

Schwarzova, Ivana; Stevulova, Nadezda; Junak, Jozef; Hospodarova, Viola

2017-07-01

Sustainability goals are essential driving principles for the development of innovative materials in the building industry. Natural plant (e.g. hemp) fibers represent an attractive alternative as reinforcing material due to its good properties and sustainability prerequisites. In this study, hemp-based composite materials, designed for building application as non-load bearing material, providing both thermal insulation and physico-mechanical properties, are presented. Composite materials were produced by bonding hemp hurds with a novel inorganic binder (MgO-based cement) and then were characterized in terms of physical properties (bulk density, water absorption), thermal properties (thermal conductivity) and mechanical properties (compressive and tensile strength). The composites exhibited promising physical, thermal and mechanical characteristics, generally comparable to commercially available products. In addition, the hemp-based composites have the advantage of a significantly low environmental impact (thanks to the nature of both the dispersed and the binding phase) and no negative effects on human health. All things considered, the composite materials seem like very promising materials for the building industry application.

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

NASA Astrophysics Data System (ADS)

Xie, Tian; Grossman, Jeffrey C.

2018-04-01

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights. Here, we develop a crystal graph convolutional neural networks framework to directly learn material properties from the connection of atoms in the crystal, providing a universal and interpretable representation of crystalline materials. Our method provides a highly accurate prediction of density functional theory calculated properties for eight different properties of crystals with various structure types and compositions after being trained with 1 04 data points. Further, our framework is interpretable because one can extract the contributions from local chemical environments to global properties. Using an example of perovskites, we show how this information can be utilized to discover empirical rules for materials design.

Mechanical Properties of Low-Density, Refractory Multi-Principal Element Alloys of the Cr-Nb-Ti-V-Zr System (Postprint)

DTIC Science & Technology

2014-04-01

PROPERTIES OF LOW-DENSITY, REFRACTORY MULTI-PRINCIPAL ELEMENT ALLOYS OF THE Cr– Nb –Ti–V– Zr SYSTEM (POSTPRINT) 5a. CONTRACT NUMBER In-house 5b...element alloys of the Cr– Nb –Ti–V– Zr systemO.N. Senkov n, S.V. Senkova, D.B. Miracle, C. Woodward Air Force Research Laboratory, Materials and...densities below 7.0 g/cm3 have recently been produced by alloying Nb (rNb¼8.57 g/cm3) with four low density refractory elements, V (rV¼6.11 g/cm3), Zr

Preparation, one- and two-photon properties of carbazole derivatives containing nitrogen heterocyclic ring

NASA Astrophysics Data System (ADS)

Zhang, Yichi; Wang, Ping; Li, Liang; Chen, Zhimin; He, Chunying; Wu, Yiqun

Preparation of recording materials with high two-photon absorption activities is one of the important issues to superhigh- density two-photon absorption (TPA) three-dimensional (3D) optical data storage. In this paper, three new carbazole derivatives containing nitrogen heterocyclic ring with symmetric and asymmetric structures are prepared using ethylene as the π bridge between the carbazole unit and nitrogen heterocyclic ring, namely, 9-butyl-3-(2-(1,8- naphthyridin)vinyl)-carbazole (material 1), 9-butyl-3,6-bis(2-(1,8-naphthyl)vinyl)-carbazole (material 2) and 9-butyl-3,6- bis(2-(quinolin)vinyl)-carbazole (material 3). Their one photon properties including linear absorption spectra, fluorescence emission spectra, and fluorescence quantum yields are studied. The fluorescence excited by 120 fs pulse at 800 nm Ti: sapphire laser operating at 1 kHz repetition rate with different incident powers of 9-butyl-3-(2-(quinolin) vinyl)-carbazole (material 3) was investigated, and two-photon absorption cross-sections has been obtained. It is shown that material 3 containing quinoline rings as electron acceptor with symmetric structure exhibit high two-photon absorption activity. The result implies that material 3 (9-butyl-3-(2-(quinolin) vinyl)-carbazole) is a good candidate as a promising recording material for super-high-density two-photon absorption (TPA) three-dimensional (3D) optical data storage. The influence of chemical structure of the materials on the optical properties is discussed.

Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X (X = Ir, Os, and Rh) alloys

NASA Astrophysics Data System (ADS)

Shabbir, Ahmed; Muhammad, Zafar; M, Shakil; M, A. Choudhary

2016-03-01

The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

Effect of ionizing radiation on physicochemical and mechanical properties of commercial multilayer coextruded flexible plastics packaging materials

NASA Astrophysics Data System (ADS)

Goulas, Antonios E.; Riganakos, Kyriakos A.; Kontominas, Michael G.

2003-12-01

The effect of gamma radiation (doses: 5, 10 and 30 kGy) on mechanical properties, gas and water vapour permeability and overall migration values into distilled water, 3% aqueous acetic acid and iso-octane was studied for a series of commercial multilayer flexible packaging materials based on coextruded polypropylene (PP), ethylene vinyl alcohol (EVOH), low-density polyethylene (LDPE), linear low-density polyethylene (LLDPE), polyamide (PA) and Ionomer. The results showed that radiation doses of 5 and 10 kGy induced no statistically significant differences ( p>0.05) in all polymer properties examined. A dose of 30 kGy induced differences ( p<0.05) in the mechanical properties of PA/LDPE, LDPE/EVOH/LDPE and LDPE/PA/Ionomer films. In addition, the same dose induced differences ( p<0.05) in the overall migration from Ionomer/EVOH/LDPE and LDPE/PA/Ionomer films into 3% acetic acid and iso-octane and in the overall migration from PP/EVOH/LDPE-LLDPE into iso-octane. Differences recorded, are discussed in relation to food irradiation applications of respective packaging materials.

Evaluation of the effect of reprocessing on the structure and properties of low density polyethylene/thermoplastic starch blends.

PubMed

Peres, Anderson M; Pires, Ruthe R; Oréfice, Rodrigo L

2016-01-20

The great quantity of synthetic plastic discarded inappropriately in the environment is forcing the search for materials that can be reprocessable and biodegradable. Blends between synthetic polymers and natural and biodegradable polymers can be good candidates of such novel materials because they can combine processability with biodegradation and the use of renewable raw materials. However, traditional polymers usually present high levels of recyclability and use the well-established recycling infrastructure that can eventually be affected by the introduction of systems containing natural polymers. Thus, this work aims to evaluate the effect of reprocessing (simulated here by multiple extrusions) on the structure and properties of a low density polyethylene/thermoplastic starch (LDPE/TPS) blend compared to LDPE. The results indicated that multiple extrusion steps led to a reduction in the average size of the starch-rich phases of LDPE/TPS blends and minor changes in the mechanical and rheological properties of the materials. Such results suggest that the LDPE/TPS blend presents similar reprocessability to the LDPE for the experimental conditions used. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure and Electromagnetic Properties of Cellular Glassy Carbon Monoliths with Controlled Cell Size

PubMed Central

Szczurek, Andrzej; Plyushch, Artyom; Macutkevic, Jan

2018-01-01

Electromagnetic shielding is a topic of high importance for which lightweight materials are highly sought. Porous carbon materials can meet this goal, but their structure needs to be controlled as much as possible. In this work, cellular carbon monoliths of well-defined porosity and cell size were prepared by a template method, using sacrificial paraffin spheres as the porogen and resorcinol-formaldehyde (RF) resin as the carbon precursor. Physicochemical studies were carried out for investigating the conversion of RF resin into carbon, and the final cellular monoliths were investigated in terms of elemental composition, total porosity, surface area, micropore volumes, and micro/macropore size distributions. Electrical and electromagnetic (EM) properties were investigated in the static regime and in the Ka-band, respectively. Due to the phenolic nature of the resin, the resultant carbon was glasslike, and the special preparation protocol that was used led to cellular materials whose cell size increased with density. The materials were shown to be relevant for EM shielding, and the relationships between those properties and the density/cell size of those cellular monoliths were elucidated. PMID:29723961

A material-sparing method for simultaneous determination of true density and powder compaction properties--aspartame as an example.

PubMed

Sun, Changquan Calvin

2006-12-01

True density results for a batch of commercial aspartame are highly variable when helium pycnometry is used. Alternatively, the true density of the problematic aspartame lot was obtained by fitting tablet density versus pressure data. The fitted true density was in excellent agreement with that predicted from single crystal structure. Tablet porosity was calculated from the true density and tablet apparent density. After making the necessary measurements for calculating tablet apparent density, the breaking force of each intact tablet was measured and tensile strength was calculated. With the knowledge of compaction pressure, tablet porosity and tensile strength, powder compaction properties were characterized using tabletability (tensile strength versus pressure), compactibility (tensile strength versus porosity), compressibility (porosity versus pressure) and Heckel analysis. Thus, a wealth of additional information on the compaction properties of the powder was obtained through little added work. A total of approximately 4 g of powder was used in this study. Depending on the size of tablet tooling, tablet thickness and true density, 2-10 g of powder would be sufficient for characterizing most pharmaceutical powders.

Constitutive Soil Properties for Unwashed Sand and Kennedy Space Center

NASA Technical Reports Server (NTRS)

Thomas, Michael A.; Chitty, Daniel E.; Gildea, Martin L.; T'Kindt, Casey M.

2008-01-01

Accurate soil models are required for numerical simulations of land landings for the Orion Crew Exploration Vehicle. This report provides constitutive material models for one soil, unwashed sand, from NASA Langley's gantry drop test facility and three soils from Kennedy Space Center (KSC). The four soil models are based on mechanical and compressive behavior observed during geotechnical laboratory testing of remolded soil samples. The test specimens were reconstituted to measured in situ density and moisture content. Tests included: triaxial compression, hydrostatic compression, and uniaxial strain. A fit to the triaxial test results defines the strength envelope. Hydrostatic and uniaxial tests define the compressibility. The constitutive properties are presented in the format of LS-DYNA Material Model 5: Soil and Foam. However, the laboratory test data provided can be used to construct other material models. The four soil models are intended to be specific to the soil conditions discussed in the report. The unwashed sand model represents clayey sand at high density. The KSC models represent three distinct coastal sand conditions: low density dry sand, high density in-situ moisture sand, and high density flooded sand. It is possible to approximate other sands with these models, but the results would be unverified without geotechnical tests to confirm similar soil behavior.

Interdimensional effects in systems with quasirelativistic fermions

NASA Astrophysics Data System (ADS)

Zulkoskey, A. C.; Dick, R.; Tanaka, K.

2017-07-01

We examine the Green function and the density of states for fermions moving in three-dimensional Dirac materials with interfaces which affect the propagation properties of particles. Motivation for our research comes from interest in materials that exhibit quasirelativistic dispersion relations. By modifying Dirac-type contributions to the Hamiltonian in an interface we are able to calculate the Green function and the density of states. The density of states inside the interface exhibits interpolating behavior between two and three dimensions, with two-dimensional behavior at high energies and three-dimensional behavior at low energies, provided that the shift in the mass parameter in the interface is small. We also discuss the impact of the interpolating density of states on optical absorption in Dirac materials with a two-dimensional substructure.

Density functional theory in materials science.

PubMed

Neugebauer, Jörg; Hickel, Tilmann

2013-09-01

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but strongly governed by microstructure. The latter is a consequence of carefully selected process conditions (e.g., mechanical forming and annealing in metallurgy or epitaxial growth in semiconductor technology). A key task of computational materials science is to unravel the often hidden composition-structure-property relationships using computational techniques. The present paper does not aim to give a complete review of all aspects of materials science. Rather, we will present the key concepts underlying the computation of selected material properties and discuss the major classes of materials to which they are applied. Specifically, our focus will be on methods used to describe single or polycrystalline bulk materials of semiconductor, metal or ceramic form.

Investigation of mud density and weighting materials effect on drilling fluid filter cake properties and formation damage

NASA Astrophysics Data System (ADS)

Fattah, K. A.; Lashin, A.

2016-05-01

Drilling fluid density/type is an important factor in drilling and production operations. Most of encountered problems during rotary drilling are related to drilling mud types and weights. This paper aims to investigate the effect of mud weight on filter cake properties and formation damage through two experimental approaches. In the first approach, seven water-based drilling fluid samples with same composition are prepared with different densities (9.0-12.0 lb/gal) and examined to select the optimum mud weight that has less damage. The second approach deals with investigating the possible effect of the different weighting materials (BaSO4 and CaCO3) on filter cake properties. High pressure/high temperature loss tests and Scanning Electron Microscopy (SEM) analyses were carried out on the filter cake (two selected samples). Data analysis has revealed that mud weigh of 9.5 lb/gal has the less reduction in permeability of ceramic disk, among the seven used mud densities. Above 10.5 ppg the effect of the mud weight density on formation damage is stabilized at constant value. Fluids of CaCO3-based weighting material, has less reduction in the porosity (9.14%) and permeability (25%) of the filter disk properties than the BaSO4-based fluid. The produced filter cake porosity increases (from 0.735 to 0.859) with decreasing of fluid density in case of drilling samples of different densities. The filtration loss tests indicated that CaCO3 filter cake porosity (0.52) is less than that of the BaSO4 weighted material (0.814). The thickness of the filter cake of the BaSO4-based fluid is large and can cause some problems. The SEM analysis shows that some major elements do occur on the tested samples (Ca, Al, Si, and Ba), with dominance of Ca on the expense of Ba for the CaCO3 fluid sample and vice versa. The less effect of 9.5 lb/gal mud sample is reflected in the well-produced inter-particle pore structure and relatively crystal size. A general recommendation is given to minimize the future utilization of Barium Sulfate as a drilling fluid.

Mechanical properties of wood-based composite materials

Treesearch

Zhiyong Cai; Robert J. Ross

2010-01-01

The term composite is used to describe any wood material bonded together with adhesives. The current product mix ranges from fiberboard to laminated beams and components. In this chapter, wood-based composite materials are classified into the following categories: panel products (plywood, oriented strandboard (OSB), particleboard, fiberboard, medium-density fiberboard...

Thermal inertia and radar reflectivity of the Martian north polar ERG: Low-density aggregates

NASA Technical Reports Server (NTRS)

Herkenhoff, K. E.

1993-01-01

The north polar layered deposits on Mars appear to be the source of the dark material that comprises the north polar erg. The physical properties and chemical composition of the erg material therefore have important implications for the origin and evolution of the Martian layered deposits. Viking bistatic radar and infrared thermal mapping (IRTM) data indicate that the bulk density of the erg material is lower than that of the average Martian surface. These data are consistent with hypotheses involving formation of filamentary sublimation residue (FSR) particles from erosion of the layered deposits. The color and albedo of the erg and of the layered deposits, and the presence of magnetic material on Mars, suggest that the dark material is composed of low-density aggregates of magnetic dust grains, perhaps similar to FSR particles created in laboratory experiments.

Effects of oxidation on the plasmonic properties of aluminum nanoclusters.

PubMed

Douglas-Gallardo, Oscar A; Soldano, Germán J; Mariscal, Marcelo M; Sánchez, Cristián Gabriel

2017-11-16

The scouting of alternative plasmonic materials able to enhance and extend the optical properties of noble metal nanostructures is on the rise. Aluminum is endowed with a set of interesting properties which turn it into an attractive plasmonic material. Here we present the optical and electronic features of different aluminum nanostructures stemming from a multilevel computational study. Molecular Dynamics (MD) simulations using a reactive force field (ReaxFF), carefully validated with Density Functional Theory (DFT), were employed to mimic the oxidation of icosahedral aluminum nanoclusters. Resulting structures with different oxidation degrees were then studied through the Time-Dependent Density Functional Tight Binding (TD-DFTB) method. A similar approach was used in aluminum nanoclusters with a disordered structure to study how the loss of crystallinity affects the optical properties. To the best of our knowledge, this is the first report that addresses this issue from the fully atomistic time-dependent approach by means of two different and powerful simulation tools able to describe quantum and physicochemical properties associated with nanostructured particles.

Amorphous carbon for photovoltaics

NASA Astrophysics Data System (ADS)

Risplendi, Francesca; Grossman, Jeffrey C.

2015-03-01

All-carbon solar cells have attracted attention as candidates for innovative photovoltaic devices. Carbon-based materials such as graphene, carbon nanotubes (CNT) and amorphous carbon (aC) have the potential to present physical properties comparable to those of silicon-based materials with advantages such as low cost and higher thermal stability.In particular a-C structures are promising systems in which both sp2 and sp3 hybridization coordination are present in different proportions depending on the specific density, providing the possibility of tuning their optoelectronic properties and achieving comparable sunlight absorption to aSi. In this work we employ density functional theory to design suitable device architectures, such as bulk heterojunctions (BHJ) or pn junctions, consisting of a-C as the active layer material.Regarding BHJ, we study interfaces between aC and C nanostructures (such as CNT and fullerene) to relate their optoelectronic properties to the stoichiometry of aC. We demonstrate that the energy alignment between the a-C mobility edges and the occupied and unoccupied states of the CNT or C60 can be widely tuned by varying the aC density to obtain a type II interface.To employ aC in pn junctions we analyze the p- and n-type doping of a-C focusingon an evaluation of the Fermi level and work function dependence on doping.Our results highlight promising features of aC as the active layer material of thin-film solar cells.

Properties of Organic Matrix Short Fiber Composites

DTIC Science & Technology

1982-02-01

reinforced SMC composites ( Owens Corning Fiberglas System) ............... ........................ ... 37 4 Schematic of process used to manufacture XMC...71 Vi F, viii. TLST OF TABLES TABLEPAE 1 Material formulations and densitius of SMC materials (PPG-PPG Industries, OFC- Owens Corning Fiberglas) (refs...Composite Materials, 14 (April 1980) , 142-154. 16 ,. Table 1. Material formulations and densities of SMC materials. (PPG-PPG Industries, OFC- Owens

Physical properties and microstructure study of stainless steel 316L alloy fabricated by selective laser melting

NASA Astrophysics Data System (ADS)

Islam, Nurul Kamariah Md Saiful; Harun, Wan Sharuzi Wan; Ghani, Saiful Anwar Che; Omar, Mohd Asnawi; Ramli, Mohd Hazlen; Ismail, Muhammad Hussain

2017-12-01

Selective Laser Melting (SLM) demonstrates the 21st century's manufacturing infrastructure in which powdered raw material is melted by a high energy focused laser, and built up layer-by-layer until it forms three-dimensional metal parts. SLM process involves a variation of process parameters which affects the final material properties. 316L stainless steel compacts through the manipulation of building orientation and powder layer thickness parameters were manufactured by SLM. The effect of the manipulated parameters on the relative density and dimensional accuracy of the 316L stainless steel compacts, which were in the as-build condition, were experimented and analysed. The relationship between the microstructures and the physical properties of fabricated 316L stainless steel compacts was investigated in this study. The results revealed that 90° building orientation has higher relative density and dimensional accuracy than 0° building orientation. Building orientation was found to give more significant effect in terms of dimensional accuracy, and relative density of SLM compacts compare to build layer thickness. Nevertheless, the existence of large number and sizes of pores greatly influences the low performances of the density.

Significant aspects on thermal degradation of hybrid biocomposite material

NASA Astrophysics Data System (ADS)

Bavan, D. Saravana; Kumar, G. C. Mohan

2013-06-01

Interest in use of bio fibers is increasing rapidly in structural and automotive applications because of few important properties such as low density, mechanical properties, renewability, biodegradation and sustainability. The present work is focused on fabricating a hybrid bio-composite material processed through compression molding technique. Natural fibers of maize and jute with bio polymeric resin of epoxidized soya bean oil are used as a matrix in obtaining a hybrid bio composite material. Thermal degradation of the prepared material is studied through Thermal gravimetric analyzer. Chemical treatment of the fibers was performed to have a better adhesion between the fibers and the matrix. The work is also surveyed on various parameters influencing the thermal properties and other aspects for a hybrid bio composite material.

ABLATIVE COMPOSITES FOR LIFTING REENTRY THERMAL PROTECTION.

DTIC Science & Technology

MECHANICAL PROPERTIES, THERMAL CONDUCTIVITY, ABLATION, DENSITY, TABLES(DATA), SPECIFIC HEAT, THERMOGRAVIMETRIC ANALYSIS, CORROSION RESISTANCE, COLORIMETRY , HEAT RESISTANT MATERIALS, ATMOSPHERE ENTRY.

The role of nanomaterials in redox-based supercapacitors for next generation energy storage devices.

PubMed

Zhao, Xin; Sánchez, Beatriz Mendoza; Dobson, Peter J; Grant, Patrick S

2011-03-01

The development of more efficient electrical storage is a pressing requirement to meet future societal and environmental needs. This demand for more sustainable, efficient energy storage has provoked a renewed scientific and commercial interest in advanced capacitor designs in which the suite of experimental techniques and ideas that comprise nanotechnology are playing a critical role. Capacitors can be charged and discharged quickly and are one of the primary building blocks of many types of electrical circuit, from microprocessors to large-sale power supplies, but usually have relatively low energy storage capability when compared with batteries. The application of nanostructured materials with bespoke morphologies and properties to electrochemical supercapacitors is being intensively studied in order to provide enhanced energy density without comprising their inherent high power density and excellent cyclability. In particular, electrode materials that exploit physical adsorption or redox reactions of electrolyte ions are foreseen to bridge the performance disparity between batteries with high energy density and capacitors with high power density. In this review, we present some of the novel nanomaterial systems applied for electrochemical supercapacitors and show how material morphology, chemistry and physical properties are being tailored to provide enhanced electrochemical supercapacitor performance.

The role of nanomaterials in redox-based supercapacitors for next generation energy storage devices

NASA Astrophysics Data System (ADS)

Zhao, Xin; Sánchez, Beatriz Mendoza; Dobson, Peter J.; Grant, Patrick S.

2011-03-01

The development of more efficient electrical storage is a pressing requirement to meet future societal and environmental needs. This demand for more sustainable, efficient energy storage has provoked a renewed scientific and commercial interest in advanced capacitor designs in which the suite of experimental techniques and ideas that comprise nanotechnology are playing a critical role. Capacitors can be charged and discharged quickly and are one of the primary building blocks of many types of electrical circuit, from microprocessors to large-sale power supplies, but usually have relatively low energy storage capability when compared with batteries. The application of nanostructured materials with bespoke morphologies and properties to electrochemical supercapacitors is being intensively studied in order to provide enhanced energy density without comprising their inherent high power density and excellent cyclability. In particular, electrode materials that exploit physical adsorption or redox reactions of electrolyte ions are foreseen to bridge the performance disparity between batteries with high energy density and capacitors with high power density. In this review, we present some of the novel nanomaterial systems applied for electrochemical supercapacitors and show how material morphology, chemistry and physical properties are being tailored to provide enhanced electrochemical supercapacitor performance.

Bone strength in pure bending: bearing of geometric and material properties.

PubMed

Winter, Werner

2008-01-01

Osteoporosis is characterized by decreasing of bone mass and bone strength with advanced age. For characterization of material properties of dense and cellular bone the volumetric bone mineral density (vBMD) is one of the most important contributing factors to bone strength. Often bending tests of whole bone are used to get information about the state of osteoporosis. In a first step, different types of cellular structures are considered to characterize vBMD and its influence to elastic and plastic material properties. Afterwards, the classical theory of plastic bending is used to describe the non-linear moment-curvature relation of a whole bone. For bending of whole bone with sandwich structure an effective second moment of area can be defined. The shape factor as a pure geometrical value is considered to define bone strength. This factor is discussed for a bone with circular cross section and different thickness of cortical bone. The deduced relations and the decrease of material properties are used to demonstrate the influence of osteoporosis to bone bending strength. It can be shown that the elastic and plastic material properties of bone are related to a relative bone mineral density. Starting from an elastic-plastic bone behavior with an constant yield stress the non-linear moment-curvature relation in bending is related to yielding of the fibres in the cross section. The ultimate moment is characterized by a shape factor depending on the geometry of the cross section and on the change of cortical thickness.

The Use of Empirical Methods for Testing Granular Materials in Analogue Modelling

PubMed Central

Montanari, Domenico; Agostini, Andrea; Bonini, Marco; Corti, Giacomo; Del Ventisette, Chiara

2017-01-01

The behaviour of a granular material is mainly dependent on its frictional properties, angle of internal friction, and cohesion, which, together with material density, are the key factors to be considered during the scaling procedure of analogue models. The frictional properties of a granular material are usually investigated by means of technical instruments such as a Hubbert-type apparatus and ring shear testers, which allow for investigating the response of the tested material to a wide range of applied stresses. Here we explore the possibility to determine material properties by means of different empirical methods applied to mixtures of quartz and K-feldspar sand. Empirical methods exhibit the great advantage of measuring the properties of a certain analogue material under the experimental conditions, which are strongly sensitive to the handling techniques. Finally, the results obtained from the empirical methods have been compared with ring shear tests carried out on the same materials, which show a satisfactory agreement with those determined empirically. PMID:28772993

Radiation Transport Properties of Polyethylene-Fiber Composites

NASA Technical Reports Server (NTRS)

Kaul, Raj K.; Barghouty, A. F.; Dahche, H. M.

2003-01-01

Composite materials that can both serve as effective shielding materials against cosmic-ray and energetic solar particles in deep space as well as structural materials for habitat and spacecraft remain a critical and mission enabling piece in mission planning and exploration. Polyethylene is known to have excellent shielding properties due to its low density coupled with high hydrogen content. Polyethylene fiber reinforced composites promise to combine this shielding effectiveness with the required mechanical properties of structural materials. Samples of Polyethylene-fiber reinforced epoxy matrix composite 1-5 cm thick were prepared at NASA's Marshall Space Flight Center and tested against 500 MeV/nucleon Fe beam at the HIMAC facility of NIRS in Chiba, Japan. This paper presents measured and calculated results for the radiation transport properties of these samples.

Space radiation transport properties of polyethylene-based composites.

PubMed

Kaul, R K; Barghouty, A F; Dahche, H M

2004-11-01

Composite materials that can serve as both effective shielding materials against cosmic-ray and energetic solar particles in deep space, as well as structural materials for habitat and spacecraft, remain a critical and mission enabling component in mission planning and exploration. Polyethylene is known to have excellent shielding properties due to its low density, coupled with high hydrogen content. Polyethylene-fiber reinforced composites promise to combine this shielding effectiveness with the required mechanical properties of structural materials. Samples of polyethylene-fiber reinforced epoxy matrix composite 1-5 cm thick were prepared at the NASA Marshall Space Flight Center and tested against a 500 MeV/nucleon Fe beam at the HIMAC facility of NIRS in Chiba, Japan. This paper presents measured and calculated results for the radiation transport properties of these samples.

Space radiation transport properties of polyethylene-based composites

NASA Technical Reports Server (NTRS)

Kaul, R. K.; Barghouty, A. F.; Dahche, H. M.

2004-01-01

Composite materials that can serve as both effective shielding materials against cosmic-ray and energetic solar particles in deep space, as well as structural materials for habitat and spacecraft, remain a critical and mission enabling component in mission planning and exploration. Polyethylene is known to have excellent shielding properties due to its low density, coupled with high hydrogen content. Polyethylene-fiber reinforced composites promise to combine this shielding effectiveness with the required mechanical properties of structural materials. Samples of polyethylene-fiber reinforced epoxy matrix composite 1-5 cm thick were prepared at the NASA Marshall Space Flight Center and tested against a 500 MeV/nucleon Fe beam at the HIMAC facility of NIRS in Chiba, Japan. This paper presents measured and calculated results for the radiation transport properties of these samples.

Fabrication, Densification and Thermionic Emission Property of Lanthanum Hexaboride

NASA Astrophysics Data System (ADS)

Yu, Yiping; Wang, Song; Li, Wei; Chen, Hongmei; Chen, Zhaohui

2018-03-01

An effective way to improve sintering densification of LaB6 was proposed and confirmed experimentally. Firstly, LaB6 nanopowders with a cube-like shape of 94.7 nm were fabricated by molten salt synthesis route at 800 °C for 1 h. Then, LaB6 bulk material of 98% density was prepared by hot pressing sintering of as-synthesized LaB6 nanopowders under 1800 °C/50 MPa/30 min. The acquired LaB6 bulk material had a work function of 2.87 eV and exhibited an excellent thermionic emission property. The saturation emission current density at 1500 and 1600 °C reached 37.4 and 44.3 A/cm2, respectively.

Improved silicon carbide for advanced heat engines

NASA Technical Reports Server (NTRS)

Whalen, Thomas J.; Mangels, J. A.

1986-01-01

The development of silicon carbide materials of high strength was initiated and components of complex shape and high reliability were formed. The approach was to adapt a beta-SiC powder and binder system to the injection molding process and to develop procedures and process parameters capable of providing a sintered silicon carbide material with improved properties. The initial effort was to characterize the baseline precursor materials, develop mixing and injection molding procedures for fabricating test bars, and characterize the properties of the sintered materials. Parallel studies of various mixing, dewaxing, and sintering procedures were performed in order to distinguish process routes for improving material properties. A total of 276 modulus-of-rupture (MOR) bars of the baseline material was molded, and 122 bars were fully processed to a sinter density of approximately 95 percent. Fluid mixing techniques were developed which significantly reduced flaw size and improved the strength of the material. Initial MOR tests indicated that strength of the fluid-mixed material exceeds the baseline property by more than 33 percent. the baseline property by more than 33 percent.

Cryogenic mechanical properties of low density superplastically formable Al-Li alloys

NASA Technical Reports Server (NTRS)

Verzasconi, S. L.; Morris, J. W., Jr.

1989-01-01

The aerospace industry is considering the use of low density, superplastically formable (SPF) materials, such as Al-Li alloys in cryogenic tankage. SPF modifications of alloys 8090, 2090, and 2090+In were tested for strength and Kahn tear toughness. The results were compared to those of similar tests of 2219-T87, an alloy currently used in cryogenic tankage, and 2090-T81, a recently studied Al-Li alloy with exceptional cryogenic properties (1-9). With decreasing temperature, all materials showed an increase in strength, while most materials showed an increase in elongation and decrease in Kahn toughness. The indium addition to 2090 increased alloy strength, but did not improve the strength-toughness combination. The fracture mode was predominantly intergranular along small, recrystallized grains, with some transgranular fracture, some ductile rupture, and some delamination on large, unrecrystallized grains.

Few layered vanadyl phosphate nano sheets-MWCNT hybrid as an electrode material for supercapacitor application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dutta, Shibsankar; De, Sukanta, E-mail: sukanta.physics@presiuniv.ac.in

It have been already seen that 2-dimensional nano materials are the suitable choice for the supercapacitor application due to their large specific surface area, electrochemical active sites, micromechanical flexibility, expedite ion migration channel properties. Free standing hybrid films of functionalized MWCNT (– COOH group) and α-Vanadyl phosphates (VOPO{sub 4}2H{sub 2}O) are prepared by vacuum filtering. The surface morphology and microstructure of the samples are studied by transmission electron microscope, field emission scanning electron microscope, XRD, Electrochemical properties of hybrid films have been investigated systematically in 1M Na{sub 2}SO{sub 4} aqueous electrolyte. The hybrid material exhibits a high specific capacitance 236more » F/g with high energy density of 65.6 Wh/Kg and a power density of 1476 W/Kg.« less

Material properties of zooplankton and nekton from the California current

NASA Astrophysics Data System (ADS)

Becker, Kaylyn

This study measured the material properties of zooplankton, Pacific hake (Merluccius productus), Humboldt squid (Dosidicus gigas), and two species of myctophids (Symbolophorus californiensis and Diaphus theta) collected from the California Current ecosystem. The density contrast (g) was measured for euphausiids, decapods (Sergestes similis), amphipods (Primno macropa, Phronima sp., and Hyperiid spp.), siphonophore bracts, chaetognaths, larval fish, crab megalopae, larval squid, and medusae. Morphometric data (length, width, and height) were collected for these taxa. Density contrasts varied within and between zooplankton taxa. The mean and standard deviation for euphausiid density contrast were 1.059 +/- 0.009. Relationships between zooplankton density contrast and morphometric measurements, geographic location, and environmental conditions were investigated. Site had a significant effect on euphausiid density contrast. Density contrasts of euphausiids collected in the same geographic area approximately 4-10 days apart were significantly higher (p < 0.001). Sound speed contrast (h) was measured for euphausiids and pelagic decapods (S. similis) and it varied between taxa. The mean and standard deviation for euphausiid sound speed were 1.019 +/- 0.009. Euphausiid mass was calculated from density measurements and volume, and a relationship between euphausiid mass and length was produced. We determined that euphausiid from volumes could be accurately estimated two dimensional measurements of animal body shape, and that biomass (or biovolume) could be accurately calculated from digital photographs of animals. Density contrast (g) was measured for zooplankton, pieces of hake flesh, myctophid flesh, and of the following Humboldt squid body parts: mantle, arms, tentacle, braincase, eyes, pen, and beak. The density contrasts varied within and between fish taxa, as well as among squid body parts. Effects of animal length and environmental conditions on nekton density contrast were investigated. The sound speed contrast (h) was measured for Pacific hake flesh, myctophid flesh, Humboldt squid mantle, and Humboldt squid braincase. Sound speed varied within and between nekton taxa. The material properties reported in this study can be used to improve target strength estimates from acoustic scattering models which would increase the accuracy of biomass estimates from acoustic surveys for these zooplankton and nekton.

Physical Properties of Granulates Used in Analogue Experiments of Caprock Failure and Sediment Remobilisation

NASA Astrophysics Data System (ADS)

Kukowski, N.; Warsitzka, M.; May, F.

2014-12-01

Geological systems consisting of a porous reservoir and a low-permeable caprock are prone to hydraulic fracturing, if pore pressure rises to the effective stress. Under certain conditions, hydraulic fracturing is associated with sediment remobilisation, e.g. sand injections or pipes, leading to reduced seal capacity of the caprock. In dynamically scaled analogue experiments using granular materials and air pressure, we intent to investigate strain patterns and deformation mechanisms during caprock failure and fluidisation of shallow over-pressured reservoirs. The aim of this study is to improve the understanding of leakage potential of a sealing formation and the fluidisation potential of a reservoir formation depending on rock properties and effective stress. For reliable interpretation of analogue experiments, physical properties of analogue materials, e.g. frictional strength, cohesion, density, permeability etc., have to be correctly scaled according to those of their natural equivalents. The simulation of caprock requires that the analogue material possess a low permeability and is capable to shear failure and tensional failure. In contrast, materials representing the reservoir have to possess high porosity and low shear strength. In order to find suitable analogue materials, we measured the stress-strain behaviour and the permeability of over 25 different types of natural and artificial granular materials, e.g. glass powder, siliceous microspheres, diatomite powder, loess, or plastic granulate. Here, we present data of frictional parameters, compressibility and permeability of these granular materials characterized as a function of sphericity, grain size, and density. The repertoire of different types of granulates facilitates the adjustment of accurate mechanical properties in the analogue experiments. Furthermore, conditions during seal failure and fluidisation can be examined depending on the wide range of varying physical properties.

Wood properties affecting finish service life

Treesearch

R. Sam Williams; Charles Jourdain; George I. Daisey; Robert W. Springate

2000-01-01

Wood is a biological material that has widely different properties depending on species, geographic area where the tree grew, the growth conditions, size of the tree at harvest, sawing, and other manufacturing processes. Some of the more important wood properties as they relate to wood finishing are discussed, e.g., growth rate, density, knots, extractives, juvenile...

Comparative structural and electrochemical study of high density spherical and non-spherical Ni(OH) 2 as cathode materials for Ni-metal hydride batteries

NASA Astrophysics Data System (ADS)

Shangguan, Enbo; Chang, Zhaorong; Tang, Hongwei; Yuan, Xiao-Zi; Wang, Haijiang

In this paper we compare the behavior of non-spherical and spherical β-Ni(OH) 2 as cathode materials for Ni-MH batteries in an attempt to explore the effect of microstructure and surface properties of β-Ni(OH) 2 on their electrochemical performances. Non-spherical β-Ni(OH) 2 powders with a high-density are synthesized using a simple polyacrylamide (PAM) assisted two-step drying method. X-ray diffraction (XRD), infrared spectroscopy (IR), scanning electron microscopy (SEM), thermogravimetric/differential thermal analysis (TG-DTA), Brunauer-Emmett-Teller (BET) testing, laser particle size analysis, and tap-density testing are used to characterize the physical properties of the synthesized products. Electrochemical characterization, including cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and a charge/discharge test, is also performed. The results show that the non-spherical β-Ni(OH) 2 materials exhibit an irregular tabular shape and a dense solid structure, which contains many overlapped sheet nano crystalline grains, and have a high density of structural disorder and a large specific surface area. Compared with the spherical β-Ni(OH) 2, the non-spherical β-Ni(OH) 2 materials have an enhanced discharge capacity, higher discharge potential plateau and superior cycle stability. This performance improvement can be attributable to a higher proton diffusion coefficient (4.26 × 10 -9 cm 2 s -1), better reaction reversibility, and lower electrochemical impedance of the synthesized material.

Detection of Nuclear Weapons and Materials: Science, Technologies, Observations

DTIC Science & Technology

2009-08-04

use of photons, packets of energy with no rest mass and no electrical charge. Electromagnetic radiation consists of photons, and may be measured as...density is a bulk property, expressed as mass per unit volume. In general, the densest materials are those of high Z. These properties may be used...generally dictate detection threshold settings through their impact on innocent alarm rates. Characterization of these factors is critical to

The "soil" of Mars (viking 1).

PubMed

Shorthill, R W; Moore, H J; Scott, R F; Hutton, R E; Liebes, S; Spitzer, C R

1976-10-01

The location of the Viking 1 lander is most ideal for the study of soil properties because it has one footpad in soft material and one on hard material. As each soil sample was acquired, information on soil properties was obtained. Although analysis is still under way, early results on bulk density, particle size, angle of internal friction, cohesion, adhesion, and penetration resistance of the soil of Mars are presented.

The "Soil" of mars (viking 1)

USGS Publications Warehouse

Shorthill, R.W.; Moore, H.J.; Scott, R.F.; Hutton, R.E.; Liebes, S.; Spitzer, G.R.

1976-01-01

The location of the Viking 1 lander is most ideal for the study of soil properties because it has one footpad in soft material and one on hard material. As each soil sample was acquired, information on soil properties was obtained. Although analysis is still under way, early results on bulk density, particle size, angle of internal friction, cohesion, adhesion, and penetration resistance of the soil of Mars are presented.

Experimental investigation of Rayleigh Taylor instability in elastic-plastic materials

NASA Astrophysics Data System (ADS)

Haley, Aaron Alan; Banerjee, Arindam

2010-11-01

The interface of an elastic-plastic plate accelerated by a fluid of lower density is Rayleigh Taylor (RT) unstable, the growth being mitigated by the mechanical strength of the plate. The instability is observed when metal plates are accelerated by high explosives, in explosive welding, and in volcanic island formation due to the strength of the inner crust. In contrast to the classical case involving Newtonian fluids, RT instability in accelerated solids is not well understood. The difficulties for constructing a theory for the linear growth phase in solids is essentially due to the character of elastic-plastic constitutive properties which has a nonlinear dependence on the magnitude of the rate of deformation. Experimental investigation of the phenomena is difficult due to the exceedingly small time scales (in high energy density experiments) and large measurement uncertainties of material properties. We performed experiments on our Two-Wheel facility to study the linear stage of the incompressible RT instability in elastic-plastic materials (yogurt) whose properties were well characterized. Rotation of the wheels imparted a constant centrifugal acceleration on the material interface that was cut with a small sinusoidal ripple. The controlled initial conditions and precise acceleration amplitudes are levied to investigate transition from elastic to plastic deformation and allow accurate and detailed measurements of flow properties.

The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAX phases Cr2AX (A = Al or Ge, X = C or N): From density functional theory study

NASA Astrophysics Data System (ADS)

Li, Neng; Mo, Yuxiang; Ching, Wai-Yim

2013-11-01

In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr2AC (A = Al, Ge) and their hypothetical nitride counterparts Cr2AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronic and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr2AX shows that the reflectivity is high in the visible-ultraviolet region up to ˜15 eV suggesting Cr2AX as a promising candidate for use as a coating material. The elastic coefficients (Cij) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (η), and Pugh ratio (G/K)] of these four Cr2AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K value or higher η.

Microstructure and Dynamic Failure Properties of Freeze-Cast Materials for Thermobaric Warhead Cases

DTIC Science & Technology

2012-12-01

Function LLNL Lawrence Livermore National Laboratory PDF Probability Density Function PMMA Poly(Methyl Methacrylate) RM Reactive Materials SEM...FREEZE CAST MATERIALS Freeze casting technology combines compounds such as aluminum oxide and poly(methyl methacrylate) ( PMMA ) to develop a...Subsequently, the porous structure can be infiltrated with a variety of materials, such as a standard polymer like PMMA . This hybrid material is believed

New methods for evaluating physical and thermal comfort properties of orthotic materials used in insoles for patients with diabetes.

PubMed

Lo, Wai Ting; Yick, Kit Lun; Ng, Sun Pui; Yip, Joanne

2014-01-01

Orthotic insoles are commonly used in the treatment of the diabetic foot to prevent ulcerations. Choosing suitable insole material is vital for effective foot orthotic treatment. We examined seven types of orthotic materials. In consideration of the key requirements and end uses of orthotic insoles for the diabetic foot, including accommodation, cushioning, and control, we developed test methods for examining important physical properties, such as force reduction and compression properties, insole-skin friction, and shear properties, as well as thermal comfort properties of fabrication materials. A novel performance index that combines various material test results together was also proposed to quantify the overall performance of the insole materials. The investigation confirms that the insole-sock interface has a lower coefficient of friction and shearing stress than those of the insole-skin interface. It is also revealed that material brand and the corresponding density and cell volume, as well as thickness, are closely associated with the performance of moisture absorption and thermal comfort. On the basis of the proposed performance index, practitioners can better understand the properties and performance of various insole materials, thus prescribing suitable orthotic insoles for patients with diabetic foot.

Thermophysical Property Measurements of Molten Slag and Welding Flux by Aerodynamic Levitator

NASA Astrophysics Data System (ADS)

Onodera, Kenta; Nakamura, Airi; Hakamada, Shinya; Watanabe, Masahito; Kargl, Florian

Molten slag and welding flux are important materials for steel processing. Due to lack of durable refractory materials, there is limited publication data on the thermophysical properties of these slags. Therefore, in this study, we measured density and viscosity of CaO-Al2O3-SiO2 slag and welding flux using Aerodynamic Levitation (ADL) with CO2-laser heating in which can be achieve containerless and non-contacting conditions for measurements. For density measurements, in order to obtain correct shape of the droplet we used high-speed camera with the extended He-Ne laser to project the shadow image without the influence of the selfluminescence at the high temperature. For viscosity measurement, we also have a unique vibration method; it caused oscillation in a sample by letting gas for levitation vibrate by an acoustic speaker. Using these techniques, we succeeded to measure systematically density and viscosity of molten oxides system.

Quantification of cell response to polymeric composites using a two-dimensional gradient platform.

PubMed

Lin, Nancy J; Hu, Haiqing; Sung, Lipin; Lin-Gibson, Sheng

2009-07-01

A simple and straightforward screening process to assess the toxicity and corresponding cell response of dental composites would be useful prior to extensive in vitro or in vivo characterization. To this end, gradient composite samples were prepared with variations in filler content/type and in degree of conversion (DC). The DC was determined using near infrared spectroscopy (NIR), and the surface morphology was evaluated by laser scanning confocal microscopy (LSCM). RAW 264.7 macrophage-like cells were cultured directly on the composite gradient samples, and cell viability, density, and area were measured at 24 h. All three measures of cell response varied as a function of material properties. For instance, compositions with higher filler content had no reduction in cell viability or cell density, even at low conversions of 52%, whereas significant decreases in viability and density were present when the filler content was 35% or below (by mass). The overall results demonstrate the complexity of the cell-material interactions, with properties including DC, filler type, filler mass ratio, and surface morphology influencing the cell response. The combinatorial approach described herein enables simultaneous screening of multiple compositions and material properties, providing a more thorough characterization of cell response for the improved selection of biocompatible composite formulations and processing conditions.

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

DOE PAGES

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; ...

2016-10-11

Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses,more » and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.« less

Optical method for determining the mechanical properties of a material

DOEpatents

Maris, H.J.; Stoner, R.J.

1998-12-01

Disclosed is a method for characterizing a sample, comprising the steps of: (a) acquiring data from the sample using at least one probe beam wavelength to measure, for times less than a few nanoseconds, a change in the reflectivity of the sample induced by a pump beam; (b) analyzing the data to determine at least one material property by comparing a background signal component of the data with data obtained for a similar delay time range from one or more samples prepared under conditions known to give rise to certain physical and chemical material properties; and (c) analyzing a component of the measured time dependent reflectivity caused by ultrasonic waves generated by the pump beam using the at least one determined material property. The first step of analyzing may include a step of interpolating between reference samples to obtain an intermediate set of material properties. The material properties may include sound velocity, density, and optical constants. In one embodiment, only a correlation is made with the background signal, and at least one of the structural phase, grain orientation, and stoichiometry is determined. 14 figs.

Optical method for determining the mechanical properties of a material

DOEpatents

Maris, Humphrey J.; Stoner, Robert J.

1998-01-01

Disclosed is a method for characterizing a sample, comprising the steps of: (a) acquiring data from the sample using at least one probe beam wavelength to measure, for times less than a few nanoseconds, a change in the reflectivity of the sample induced by a pump beam; (b) analyzing the data to determine at least one material property by comparing a background signal component of the data with data obtained for a similar delay time range from one or more samples prepared under conditions known to give rise to certain physical and chemical material properties; and (c) analyzing a component of the measured time dependent reflectivity caused by ultrasonic waves generated by the pump beam using the at least one determined material property. The first step of analyzing may include a step of interpolating between reference samples to obtain an intermediate set of material properties. The material properties may include sound velocity, density, and optical constants. In one embodiment, only a correlation is made with the background signal, and at least one of the structural phase, grain orientation, and stoichiometry is determined.

Fabrication of low density ceramic material

DOEpatents

Meek, T.T.; Blake, R.D.; Sheinberg, H.

1985-01-01

A precursor mixture and a method of making a low-density ceramic structural material are disclosed. The precursor mixture includes hollow microballoons, typically made of glass, together with a cementing agent capable of being cured by microwave irradiation. A preferred cementing agent is liquid hydrated potassium silicate, which is mixed with the glass microballoons to form a slurry. Upon irradiation the potassium silicate is dehydrated to form a solid porous matrix in which the microballoons are evenly distributed. Ground glass or other filling agents may be included in the slurry to enhance the properties of the final product. Low-density structural ceramics having densities on the order of 0.1 to 0.3 are obtained.

Characterization of Viscoelastic Properties of Polymeric Materials Through Nanoindentation

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Bandorawalla, T.; Herring, H. M.; Gates, T. S.

2003-01-01

Nanoindentation is used to determine the dynamic viscoelastic properties of six polymer materials. It is shown that varying the harmonic frequency of the nanoindentation does not have any significant effect on the measured storage and loss moduli of the polymers. Agreement is found between these results and data from DMA testing of the same materials. Varying the harmonic amplitude of the nanoindentation does not have a significant effect on the measured properties of the high performance resins, however, the storage modulus of the polyethylene decreases as the harmonic amplitude increases. Measured storage and loss moduli are also shown to depend on the density of the polyethylene.

Effect of Processing Variables on the Microstructure and Mechanical Properties of Microporous Carbon Materials

NASA Technical Reports Server (NTRS)

Singh, M.; Dacek, R. F.

1996-01-01

Microporous carbon materials with different pore and strut sizes have been fabricated by the pyrolysis of furfuryl alcohol resin, triethylene glycol, and p-toluene sulfonic acid mixtures. The resulting materials were characterized by scanning electron microscopy and density measurements. The room temperature flexural strength and modulus of these materials decreases with increasing amount of acid curing agent.

How Molecular Structure Affects Mechanical Properties of an Advanced Polymer

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.; Hinkley, Jeffrey A.

2000-01-01

density was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength all as a function of molecular weight and test temperature were determined. For the uncrosslinked SI material, it was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. For the crosslinked PETI-SI material, it was shown that the effect of crosslinking significantly enhances the mechanical performance of the low molecular weight material; comparable to that exhibited by the high molecular weight material.

Characterization and processing of heat treated aluminium matrix composite

NASA Astrophysics Data System (ADS)

Doifode, Yogesh; Kulkarni, S. G.

2018-05-01

The present study is carried out to determine density and porosity of Aluminium bagasse ash reinforced composite produced by powder metallurgy method. Bagasse ash is used as reinforcement material having high silica and alumina contents and varied from 5 weight % to 40 weight%. The manufactured composite is heat treated, the main objective of heat treatment is to prepare the material structurally and physically fit for engineering application. The results showed that the density decreases with percentage increase in reinforcement of bagasse ash from 2.6618 gm/cm3 to 1.9830 gm/cm3 with the minimum value at 40 weight% bagasse ash without heat treatment whereas after heat treatment density of composite increases due filling up of voids and porous holes. Heat treatment processing is the key to this improvement, with the T6 heat treated composite to convene the reduced porosity of composite. Consequently aluminium metal matrix composite combines the strength of the reinforcement to achieve a combination of desirable properties not available in any single material. It may observe that porosity in case of powder metallurgy samples showed more porosity portions compare to the casting samples. In order to achieve optimality in structure and properties of Bagasse ash-reinforcement heat treatment techniques have evolved. Generally, the ceramic reinforcements increase the density of the base alloy during fabrication of composites. However, the addition of lightweight reinforcements reduces the density of the hybrid composites. The results also showed that, the density varies from to with minimum value at 40 wt. % BA. The results of the statistical analysis showed that there are significant differences among the means of each property of the composites at various levels of BA replacement .It was concluded that bagasse ash can be used as reinforcement and the produced composites have low density and heat treatment reduces porosity which could be used in automobile industry for the production of engine parts.

Charged Particle Detection: Potential of Love Wave Acoustic Devices

NASA Astrophysics Data System (ADS)

Pedrick, Michael; Tittmann, Bernhard

2006-03-01

An investigation of the dependence of film density on group and phase velocities in a Love Wave Device shows potential for acoustic-based charged particle detection (CPD). Exposure of an ion sensitive photoresist to charged particles causes localized changes in density through either scission or cross-linking. A theoretical model was developed to study ion fluence effects on Love Wave sensitivity based on: ion energy, effective density changes, layer thickness and mode selection. The model is based on a Poly(Methyl Methacralate) (PMMA) film deposited on a Quartz substrate. The effect of Helium ion fluence on the properties of PMMA has previously been studied. These guidelines were used as an initial basis for the prediction of helium ion detection in a PMMA layer. Procedures for experimental characterization of ion effects on the material properties of PMMA are reviewed. Techniques for experimental validation of the predicted velocity shifts are discussed. A Love Wave Device for CPD could potentially provide a cost-effective alternative to semiconductor or photo-based counterparts. The potential for monitoring ion implantation effects on material properties is also discussed.

Magnetic Properties of Fe-49Co-2V Alloy and Pure Fe at Room and Elevated Temperatures

NASA Technical Reports Server (NTRS)

De Groh, Henry C., III; Geng, Steven M.; Niedra, Janis M.; Hofer, Richard R.

2018-01-01

The National Aeronautics and Space Administration (NASA) has a need for soft magnetic materials for fission power and ion propulsion systems. In this work the magnetic properties of the soft magnetic materials Hiperco 50 (Fe-49wt%Cr-2V) and CMI-C (commercially pure magnetic iron) were examined at various temperatures up to 600 C. Toroidal Hiperco 50 samples were made from stacks of 0.35 mm thick sheet, toroidal CMI-C specimens were machined out of solid bar stock, and both were heat treated prior to testing. The magnetic properties of a Hiperco 50 sample were measured at various temperatures up to 600 C and then again after returning to room temperature; the magnetic properties of CMI-C were tested at temperatures up to 400 C. For Hiperco 50 coercivity decreased as temperature increased, and remained low upon returning to room temperature; maximum permeability improved (increased) with increasing temperature and was dramatically improved upon returning to room temperature; remanence was not significantly affected by temperature; flux density at H = 0.1 kA/m increased slightly with increasing temperature, and was about 20% higher upon returning to room temperature; flux density at H = 0.5 kA/m was insensitive to temperature. It appears that the properties of Hiperco 50 improved with increasing temperature due to grain growth. There was no significant magnetic property difference between annealed and aged CMI-C iron material; permeability tended to decrease with increasing temperature; the approximate decline in the permeability at 400 C compared to room temperature was 30%; saturation flux density, B(sub S), was approximately equal for all temperatures below 400 C; B(sub S) was lower at 400 C.

A review on ab initio studies of static, transport, and optical properties of polystyrene under extreme conditions for inertial confinement fusion applications

NASA Astrophysics Data System (ADS)

Hu, S. X.; Collins, L. A.; Boehly, T. R.; Ding, Y. H.; Radha, P. B.; Goncharov, V. N.; Karasiev, V. V.; Collins, G. W.; Regan, S. P.; Campbell, E. M.

2018-05-01

Polystyrene (CH), commonly known as "plastic," has been one of the widely used ablator materials for capsule designs in inertial confinement fusion (ICF). Knowing its precise properties under high-energy-density conditions is crucial to understanding and designing ICF implosions through radiation-hydrodynamic simulations. For this purpose, systematic ab initio studies on the static, transport, and optical properties of CH, in a wide range of density and temperature conditions (ρ = 0.1 to 100 g/cm3 and T = 103 to 4 × 106 K), have been conducted using quantum molecular dynamics (QMD) simulations based on the density functional theory. We have built several wide-ranging, self-consistent material-properties tables for CH, such as the first-principles equation of state, the QMD-based thermal conductivity (κQMD) and ionization, and the first-principles opacity table. This paper is devoted to providing a review on (1) what results were obtained from these systematic ab initio studies; (2) how these self-consistent results were compared with both traditional plasma-physics models and available experiments; and (3) how these first-principles-based properties of polystyrene affect the predictions of ICF target performance, through both 1-D and 2-D radiation-hydrodynamic simulations. In the warm dense regime, our ab initio results, which can significantly differ from predictions of traditional plasma-physics models, compared favorably with experiments. When incorporated into hydrocodes for ICF simulations, these first-principles material properties of CH have produced significant differences over traditional models in predicting 1-D/2-D target performance of ICF implosions on OMEGA and direct-drive-ignition designs for the National Ignition Facility. Finally, we will discuss the implications of these studies on the current small-margin ICF target designs using a CH ablator.

Physical and hydrologic properties of outcrop samples from a nonwelded to welded tuff transition, Yucca Mountain, Nevada

USGS Publications Warehouse

Rautman, C.A.; Flint, L.E.; Flint, A.L.; Istok, J.D.

1995-01-01

Quantitative material-property data are needed to describe lateral and vertical spatial variability of physical and hydrologic properties and to model ground-water flow and radionuclide transport at the potential Yucca Mountain nuclear-waste repository site in Nevada. As part of ongoing site characterization studies of Yucca Mountain directed toward this understanding of spatial variability, laboratory measurements of porosity, bull* and particle density, saturated hydraulic conductivity, and sorptivity have been obtained for a set of outcrop samples that form a systematic,two dimensional grid that covers a large exposure of the basal Tiva Canyon Tuff of the Paintbrush Group of Miocene age at Yucca Mountain. The samples form a detailed vertical grid roughly parallel to the transport direction of the parent ash flows, and they exhibit material-property varia- tions in an interval of major lithologic change overlying a potential nuclear-waste repository at Yucca Mountain. The observed changes in hydrologic properties were systematic and consistent with the changes expected for the nonwelded to welded transition at the base of a major ash-flow sequence. Porosity, saturated hydraulic conductivity, and sorptivity decreased upward from the base of the Tiva Canyon Tuff, indicating the progressive compaction of ash- rich volcanic debris and the onset of welding with increased overburden pressure from the accumulating ash-flow sheet. The rate of decrease in the values of these material properties varied with vertical position within the transition interval. In contrast, bulk-density values increased upward, a change that also is consistent with progressive compaction and the onset of welding. Particle-density values remained almost constant throughout the transition interval, probably indicating compositional (chemical) homogeneity.

Semiconductor Metal-Organic Frameworks: Future Low-Bandgap Materials.

PubMed

Usman, Muhammad; Mendiratta, Shruti; Lu, Kuang-Lieh

2017-02-01

Metal-organic frameworks (MOFs) with low density, high porosity, and easy tunability of functionality and structural properties, represent potential candidates for use as semiconductor materials. The rapid development of the semiconductor industry and the continuous miniaturization of feature sizes of integrated circuits toward the nanometer (nm) scale require novel semiconductor materials instead of traditional materials like silicon, germanium, and gallium arsenide etc. MOFs with advantageous properties of both the inorganic and the organic components promise to serve as the next generation of semiconductor materials for the microelectronics industry with the potential to be extremely stable, cheap, and mechanically flexible. Here, a perspective of recent research is provided, regarding the semiconducting properties of MOFs, bandgap studies, and their potential in microelectronic devices. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel silica surface charge density mediated control of the optical properties of embedded optically active materials and its application for fiber optic pH sensing at elevated temperatures.

PubMed

Wang, Congjun; Ohodnicki, Paul R; Su, Xin; Keller, Murphy; Brown, Thomas D; Baltrus, John P

2015-02-14

Silica and silica incorporated nanocomposite materials have been extensively studied for a wide range of applications. Here we demonstrate an intriguing optical effect of silica that, depending on the solution pH, amplifies or attenuates the optical absorption of a variety of embedded optically active materials with very distinct properties, such as plasmonic Au nanoparticles, non-plasmonic Pt nanoparticles, and the organic dye rhodamine B (not a pH indicator), coated on an optical fiber. Interestingly, the observed optical response to varying pH appears to follow the surface charge density of the silica matrix for all the three different optically active materials. To the best of our knowledge, this optical effect has not been previously reported and it appears universal in that it is likely that any optically active material can be incorporated into the silica matrix to respond to solution pH or surface charge density variations. A direct application of this effect is for optical pH sensing which has very attractive features that can enable minimally invasive, remote, real time and continuous distributed pH monitoring. Particularly, as demonstrated here, using highly stable metal nanoparticles embedded in an inorganic silica matrix can significantly improve the capability of pH sensing in extremely harsh environments which is of increasing importance for applications in unconventional oil and gas resource recovery, carbon sequestration, water quality monitoring, etc. Our approach opens a pathway towards possible future development of robust optical pH sensors for the most demanding environmental conditions. The newly discovered optical effect of silica also offers the potential for control of the optical properties of optically active materials for a range of other potential applications such as electrochromic devices.

Nano-casted Metal Oxide Aerogels as Dual Purpose Structural Components for Space Exploration

NASA Technical Reports Server (NTRS)

Vassilaras, Plousia E.

2004-01-01

NASA missions and space exploration rely on strong, ultra lightweight materials. Such materials are needed for building up past and present space vehicles such as the Sojourner Rover (1997) or the two MERs (2003), but also for a number of components and/or systems including thermal insulators, Solar Sails, Rigid Aeroshells, and Ballutes. The purpose of my internship here at Glenn Research Center is to make dual purpose materials; materials that in addition to being lightweight have electronic, photophysical and magnetic properties and, therefore, act as electronic components and sensors as well as structural components. One type of ultra lightweight material of great interest is aerogels, which have densities ranging from 0.003 g/cc to 0.8 g/cc . However, aerogels are extremely fragile and, as a result, have limited practical applications. Recently, Glenn Research Center has developed a process of nano-casting polymers onto the inorganic network of silica-based aerogels increasing the strength 300 fold while only increasing the density 3 fold. By combining the process of nano-casting polymers with inorganic oxide networks other than silica, we are actively pursuing lightweight dual purpose materials. To date, thirty different inorganic oxide aerogels have been prepared using either standard sol-gel chemistry or a non-alkoxide method involving metal chloride precursors and an epoxide; epichlorohydrin, propylene oxide or trimethylene oxide, as proton scavengers. More importantly, preliminary investigations show that the residual surface hydroxyl groups on each of these inorganic oxide aerogels can be successfully crosslinked with urethane. In addition to characterizing physical and mechanical properties such as density, strength and flexibility, each of these metal oxide aerogels are being characterized for thermal and electronic conductivity and magnetic and optical properties.

Density Determination of Metallic Melts from Diffuse X-Ray Scattering

NASA Astrophysics Data System (ADS)

Brauser, N.; Davis, A.; Greenberg, E.; Prakapenka, V. B.; Campbell, A.

2017-12-01

Liquids comprise several important structural components of the deep Earth, for example, the present outer core and a hypothesized magma ocean early in Earth history. However, the physical properties of the constituent materials of these structures at high pressures and temperatures are less well constrained than their crystalline counterparts. Determination of the physical properties of these liquids can inform geophysical models of the composition and structure of the Earth, but methods for studying the physical properties of liquids at high pressure and temperatures are underdeveloped. One proposed method for direct determination of density of a melt requires analysis of the diffuse scattered X-ray signal of the liquid. Among the challenges to applying this technique to high-pressure melts within a laser heated diamond anvil cell are the low signal-to-noise ratio and overlapping diffraction peaks from the crystalline components of the sample assembly interfering with the diffuse scattering from the liquid. Recent advances in instrumentation at synchrotron X-ray sources have made this method more accessible for determination of density of melted material. In this work we present the technique and report the densities of three high-pressure melts of the FCC metals iron, nickel, and gold derived from diffuse scattered X-ray spectra collected from in situ laser-heated diamond anvil cell synchrotron experiments. The results are compared to densities derived from shock wave experiments.

Method and Apparatus for Non-Destructive Evaluation of Materials

NASA Technical Reports Server (NTRS)

Washabaugh, Andrew P. (Inventor); Lyons, Robert (Inventor); Thomas, Zachary (Inventor); Martin, Christopher (Inventor); Goldfine, Neil J. (Inventor)

2017-01-01

Methods and apparatus for characterizing composite materials for manufacturing quality assurance (QA), periodic inspection during the useful life, or for forensic analysis/material testing. System are provided that relate eddy-current sensor responses to the fiber layup of a composite structure, the presence of impact damage on a composite structure with or without a metal liner, volumetric stress within the composite, fiber tow density, and other NDE inspection requirements. Also provided are systems that determine electromagnetic material properties and material dimensions of composite materials from capacitive sensor inspection measurements. These properties are related to the presence of buried defects in non-conductive composite materials, moisture ingress, aging of the material due to service or environmental/thermal exposure, or changes in manufacturing quality.

Method and Apparatus for Non-Destructive Evaluation of Materials

NASA Technical Reports Server (NTRS)

Lyons, Robert (Inventor); Martin, Christopher (Inventor); Washabaugh, Andrew P. (Inventor); Goldfine, Neil J. (Inventor); Thomas, Zachary (Inventor); Jablonski, David A. (Inventor)

2015-01-01

Methods and apparatus for characterizing composite materials for manufacturing quality assurance (QA), periodic inspection during the useful life, or for forensic analysis/material testing. System are provided that relate eddy-current sensor responses to the fiber layup of a composite structure, the presence of impact damage on a composite structure with or without a metal liner, volumetric stress within the composite, fiber tow density, and other NDE inspection requirements. Also provided are systems that determine electromagnetic material properties and material dimensions of composite materials from capacitive sensor inspection measurements. These properties are related to the presence of buried defects in non-conductive composite materials, moisture ingress, aging of the material due to service or environmental/thermal exposure, or changes in manufacturing quality.

Two dimensional layered materials: First-principle investigation

NASA Astrophysics Data System (ADS)

Tang, Youjian

Two-dimensional layered materials have emerged as a fascinating research area due to their unique physical and chemical properties, which differ from those of their bulk counterparts. Some of these unique properties are due to carriers and transport being confined to 2 dimensions, some are due to lattice symmetry, and some arise from their large surface area, gateability, stackability, high mobility, spin transport, or optical accessibility. How to modify the electronic and magnetic properties of two-dimensional layered materials for desirable long-term applications or fundamental physics is the main focus of this thesis. We explored the methods of adsorption, intercalation, and doping as ways to modify two-dimensional layered materials, using density functional theory as the main computational methodology. Chapter 1 gives a brief review of density functional theory. Due to the difficulty of solving the many-particle Schrodinger equation, density functional theory was developed to find the ground-state properties of many-electron systems through an examination of their charge density, rather than their wavefunction. This method has great application throughout the chemical and material sciences, such as modeling nano-scale systems, analyzing electronic, mechanical, thermal, optical and magnetic properties, and predicting reaction mechanisms. Graphene and transition metal dichalcogenides are arguably the two most important two-dimensional layered materials in terms of the scope and interest of their physical properties. Thus they are the main focus of this thesis. In chapter 2, the structure and electronic properties of graphene and transition metal dichalcogenides are described. Alkali adsorption onto the surface of bulk graphite and metal intecalation into transition metal dichalcogenides -- two methods of modifying properties through the introduction of metallic atoms into layered systems -- are described in chapter 2. Chapter 3 presents a new method of tuning the electronic properties of 2D materials: resonant physisorption. An example is given for adsorption of polycyclic aromatic hydrocarbon molecules onto graphene. The energy levels of these molecules were fine tuned to make them resonate with the graphene Fermi level, thus enhancing the strength of their effect on the graphene electronic structure. Chapter 4 develops the idea of coupling two distinct surface adsorption systems across a suspended atomically thin membrane. We examine a system of dual-sided adsorption of potassium onto a graphene membrane. The sequence of adsorption patterns predicted undergoes a striking devil's staircase of intermediate coverage fractions as the difference in adsorbate chemical potential between the two sides of the membrane varies. Chapter 5 is devoted to magnetic and band structure engineering of transition metal dichalcogenides through introduction of magnetic atoms into the lattice. Semiconducting transition metal dichalcogenide systems such as MoS2 and WS2 have band gaps suitable for electronic and optoelectronic applications, but are not magnetic. By intercalating and doping in a carefully designed stoichiometric ratio that precisely controls the occupation and relative placement of the dopant and host levels, we can convert a semiconducting transition metal dichalcogenide system into a half-metal or -- more surprisingly -- a half-semiconductor, where the conduction band is fully spin polarized and the energy scale for magnetism is the band gap.

Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

NASA Astrophysics Data System (ADS)

Iqbal, R.; Bilal, M.; Jalali-Asadabadi, S.; Rahnamaye Aliabad, H. A.; Ahmad, Iftikhar

2018-01-01

In this paper, we explore the structural, electronic, thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd) using density functional theory. The produced results show high values of Seebeck coefficients and electrical conductivity for these materials. High power factor for these materials at room-temperature shows that these materials may be beneficial for low-temperature thermoelectric devices and alternative energy sources. Furthermore, elastic properties of these compounds are also calculated, which are used to evaluate their mechanical properties. The Cauchy’s pressure and B/G ratio figure out that these compounds are ductile in nature. The calculated results also predict that these compounds are stable against deforming force.

LSMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Polymeric and Molecular Materials for Advanced Organic Electronics

DTIC Science & Technology

2011-07-25

printable variants. All have excellent dielectric and insulating properties, a remarkable ability to minimize trapped charge between thin film transistor... trapped charge density, and hence the corresponding OTFT device performance. Under this program we first discovered that OTFT performance is...deep, high- density charge traps must be overcome for efficient FET operation, it has been postulated that in most OFETs, shallow lower-density (~10

Wood density and anatomical properties in suppressed-growth trees : comparison of two methods

Treesearch

David W. Vahey; J. Y. Zhu; C. Tim Scott

2007-01-01

Interest in the commercial value of small-diameter timber has led to testing core samples with SilviScan to characterize density and transverse fiber dimensions. Data showed that latewood density and tracheid diameter in suppressed-growth material can vary spatially on a scale comparable to the 50-_m resolution of the instrument used in our testing. An optical imaging...

Nanophase materials assembled from clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siegel, R.W.

1992-02-01

The preparation of metal and ceramic atom clusters by means of the gas-condensation method, followed by their in situ collection and consolidation under high-vacuum conditions, has recently led to the synthesis of a new class of ultrafine-grained materials. These nanophase materials, with typical average grain sizes of 5 to 50 nm and, hence, a large fraction of their atoms in interfaces, exhibit properties that are often considerably improved relative to those of conventional materials. Furthermore, their synthesis and processing characteristics should enable the design of new materials with unique properties. Some examples are ductile ceramics that can be formed andmore » sintered to full density at low temperatures without the need for binding or sintering aids, and metals with dramatically increased strength. The synthesis of these materials is briefly described along with what is presently known of their structure and properties. Their future impact on materials science and technology is also considered.« less

The Search for New High-Energy-Density Materials

DTIC Science & Technology

2014-01-01

Evolution of the superhalogen properties in PtCln clusters“, J. Chem. Phys. (in press). Behera, S. and Jena, P.: “Stability and Spectroscopic Properties...Society, Cocoa Beach, FL, February 21-25, 2010 US-Egypt Advanced Studies Institute (ASI) on “Nanomaterials and Nanocatalysis for Energy

Determination of densified biomass mass properties using 3D laser scanning and image analysis

USDA-ARS?s Scientific Manuscript database

Biomass densification is viewed as the indispensable feedstock preprocessing operation for efficient transport, storage, material flow through machines, and handling activities. Accurate mass properties of densified biomass such as surface area, volume, and envelope density form fundamental data for...

Computational design of surfaces, nanostructures and optoelectronic materials

NASA Astrophysics Data System (ADS)

Choudhary, Kamal

Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials. Firstly, polyatomic ion-beams were deposited on polymer surfaces and the resulting chemical modifications of the surface were examined. In particular, S, SC and SH were deposited on amorphous polystyrene (PS), and C2H, CH3, and C3H5 were deposited on amorphous poly (methyl methacrylate) (PMMA) using molecular dynamics simulations with classical reactive empirical many-body (REBO) potentials. The objective of this work was to elucidate the mechanisms by which the polymer surface modification took place. The results of the work could be used in tailoring the incident energy and/or constituents of ion beam for obtaining a particular chemistry inside the polymer surface. Secondly, a new Al-O-N empirical potential was developed within the charge optimized many body (COMB) formalism. This potential was then used to examine the thermodynamic stability of interfaces and mechanical properties of nanostructures composed of aluminum, its oxide and its nitride. The potentials were tested for these materials based on surface energies, defect energies, bulk phase stability, the mechanical properties of the most stable bulk phase, its phonon properties as well as with a genetic algorithm based evolution theory of the materials to ensure that no spurious phases had a lower cohesive energy. Thirdly, lanthanide doped and co-doped Y3Al5O 12 were examined using density functional theory (DFT) with semi-local and local functional. Theoretical results were compared and validated with experimental data and new co-doped materials with high efficiency were predicted. Finally, Transition element doped CH3NH3PbI3 were studied with DFT for validation of the model with experimental data and replacement materials for toxic Pb were predicted.

Selective Laser Sintering of PA2200: Effects of print parameters on density, accuracy, and surface roughness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bajric, Sendin

Additive manufacturing needs a broader selection of materials for part production. In order for the Los Alamos National Laboratory (LANL) to investigate new materials for selective laser sintering (SLS), this paper reviews research on the effect of print parameters on part density, accuracy, and surface roughness of polyamide 12 (PA12, PA2200). The literature review serves to enhance the understanding of how changing the laser powder, scan speed, etc. will affect the mechanical properties of a commercial powder. By doing so, this understanding will help the investigation of new materials for SLS.

Electronic properties of hexagonal gallium phosphide: A DFT investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

Investigation Into Radiation-Induced Compaction of Zerodur (trademark)

NASA Technical Reports Server (NTRS)

Edwards, D. L.; Herren, K.; Hayden, M.; McDonald, K.; Sims, J. A.; Semmel, C. L.

1996-01-01

Zerodur is a low coefficient of thermal expansion glass-ceramic material. This property makes Zerodur an excellent material for high precision optical substrates. Functioning as a high precision optical substrate, a material must be dimensionally stable in the system operating environment. Published data indicate that Zerodur is dimensionally unstable when exposed to large doses of ionizing radiation. The dimensional instability is discussed as an increase in Zerodur density. This increase in density is described as a compaction. Experimental data showing proton-induced compaction of Zerodur is presented. The dependence of compaction on proton dose was determined to be a power law relationship.

Investigation Into Radiation-Induced Compaction of Zerodur (trademark)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Edwards, D.L.; Herren, K.; Hayden, M.

1996-03-01

Zerodur is a low coefficient of thermal expansion glass-ceramic material. This property makes Zerodur an excellent material for high precision optical substrates. Functioning as a high precision optical substrate, a material must be dimensionally stable in the system operating environment. Published data indicate that Zerodur is dimensionally unstable when exposed to large doses of ionizing radiation. The dimensional instability is discussed as an increase in Zerodur density. This increase in density is described as a compaction. Experimental data showing proton-induced compaction of Zerodur is presented. The dependence of compaction on proton dose was determined to be a power law relationship.

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

PubMed Central

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Abstract Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density (d), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction. PMID:29707064

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« less

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data.

PubMed

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density ( d ), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction.

Microstructure and Strain Rate Effects on the Mechanical Behavior of Particle Reinforced Epoxy-Based Reactive Materials

DTIC Science & Technology

2011-12-01

LIST OF TABLES 2.1 Experimentally measured mechanical properties of pure epoxy and Ni+ Al powder -reinforced composites...for the same quantity of Cu , Ni, and Al deposited . Figure taken from [31]. stronger reactivity of Cu with metals also caused clusters to form. In the...Experimentally measured mechanical properties of pure epoxy and Ni+ Al powder -reinforced composites. Table data is from [14] Material Density Measured E

Two-dimensional heterostructures for energy storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gogotsi, Yury G.; Pomerantseva, Ekaterina

Two-dimensional (2D) materials provide slit-shaped ion diffusion channels that enable fast movement of lithium and other ions. However, electronic conductivity, the number of intercalation sites, and stability during extended cycling are also crucial for building high-performance energy storage devices. While individual 2D materials, such as graphene, show some of the required properties, none of them can offer all properties needed to maximize energy density, power density, and cycle life. Here we argue that stacking different 2D materials into heterostructured architectures opens an opportunity to construct electrodes that would combine the advantages of the individual building blocks while eliminating the associatedmore » shortcomings. We discuss characteristics of common 2D materials and provide examples of 2D heterostructured electrodes that showed new phenomena leading to superior electrochemical performance. As a result, we also consider electrode fabrication approaches and finally outline future steps to create 2D heterostructured electrodes that could greatly expand current energy storage technologies.« less

Towards a Density Functional Theory Exchange-Correlation Functional able to describe localization/delocalization

NASA Astrophysics Data System (ADS)

Mattsson, Ann E.; Wills, John M.

2013-03-01

The inability to computationally describe the physics governing the properties of actinides and their alloys is the poster child of failure of existing Density Functional Theory exchange-correlation functionals. The intricate competition between localization and delocalization of the electrons, present in these materials, exposes the limitations of functionals only designed to properly describe one or the other situation. We will discuss the manifestation of this competition in real materials and propositions on how to construct a functional able to accurately describe properties of these materials. I addition we will discuss both the importance of using the Dirac equation to describe the relativistic effects in these materials, and the connection to the physics of transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Properties of kenaf from various cultivars, growth and pulping conditions

Treesearch

James S. Han; Ernest S. Miyashita; Sara J. Spielvogel

1999-01-01

The physical properties of kenaf offer potential as an alternative raw material for the manufacture of paper. Investigations to date have not determined whether core and fiber should be pulped together or separately. Kenaf bast and core fibers of different cultivars were pulped under various kraft pulping conditions and physical properties: density, Canadian Standard...

Design and development of polyphenylene oxide foam as a reusable internal insulation for LH2 tanks

NASA Technical Reports Server (NTRS)

1975-01-01

Material specification and fabrication process procedures for foam production are presented. The properties of mechanical strength, modulus of elasticity, density and thermal conductivity were measured and related to foam quality. Properties unique to the foam such as a gas layer insulation, density gradient parallel to the fiber direction, and gas flow conductance in both directions were correlated with foam quality. Inspection and quality control tests procedures are outlined and photographs of test equipment and test specimens are shown.

Scaling behavior of immersed granular flows

NASA Astrophysics Data System (ADS)

Amarsid, L.; Delenne, J.-Y.; Mutabaruka, P.; Monerie, Y.; Perales, F.; Radjai, F.

2017-06-01

The shear behavior of granular materials immersed in a viscous fluid depends on fluid properties (viscosity, density), particle properties (size, density) and boundary conditions (shear rate, confining pressure). Using computational fluid dynamics simulations coupled with molecular dynamics for granular flow, and exploring a broad range of the values of parameters, we show that the parameter space can be reduced to a single parameter that controls the packing fraction and effective friction coefficient. This control parameter is a modified inertial number that incorporates viscous effects.

Spacecraft dielectric surface charging property determination

NASA Technical Reports Server (NTRS)

Williamson, W. S.

1987-01-01

The charging properties of 127 micron thick polyimide, (a commonly used spacecraft dielectric material) was measured under conditions of irradiation by a low-current-density electron beam with energy between 2 and 14 keV. The observed charging characteristics were consistent with predictions of the NASCAP computer model. The use of low electron current density results in a nonlinearity in the sample-potential versus beam-energy characteristic which is attributed to conduction leakage through the sample. Microdischarges were present at relatively low beam energies.

Structural and Electronic Properties of α2-Graphyne Nanotubes: A Density Functional Theory Study

NASA Astrophysics Data System (ADS)

Majidi, Roya

2018-02-01

Another form of carbon-based two-dimensional material in the graphene family, named the α2-graphyne sheet, was predicted very recently. The α2-graphyne sheet was created by doubling each acetylenic linker in an α-graphyne sheet. It exhibited semimetallic Dirac point features similar to graphene and α-graphyne sheets. In the present work, single -walled carbon nanotubes based on an α2-graphyne sheet was introduced. The structural and electronic properties of these nanotubes were studied using density functional theory. It was found that armchair α2-graphyne nanotubes showed metallic behavior, while zigzag α2-graphyne nanotubes were found to have semiconducting or metallic properties depending on tube size. The energy band gap of zigzag α2-graphyne nanotubes decreased with increasing tube diameter. The results indicated that the α2-graphyne sheet and its nanotubes can be proper materials for future nanoelectronics.

Stiff, light, strong and ductile: nano-structured High Modulus Steel.

PubMed

Springer, H; Baron, C; Szczepaniak, A; Uhlenwinkel, V; Raabe, D

2017-06-05

Structural material development for lightweight applications aims at improving the key parameters strength, stiffness and ductility at low density, but these properties are typically mutually exclusive. Here we present how we overcome this trade-off with a new class of nano-structured steel - TiB 2 composites synthesised in-situ via bulk metallurgical spray-forming. Owing to the nano-sized dispersion of the TiB 2 particles of extreme stiffness and low density - obtained by the in-situ formation with rapid solidification kinetics - the new material has the mechanical performance of advanced high strength steels, and a 25% higher stiffness/density ratio than any of the currently used high strength steels, aluminium, magnesium and titanium alloys. This renders this High Modulus Steel the first density-reduced, high stiffness, high strength and yet ductile material which can be produced on an industrial scale. Also ideally suited for 3D printing technology, this material addresses all key requirements for high performance and cost effective lightweight design.

Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

PubMed

Chen, Junxian; Liu, Qingyu; Li, Hao; Zhao, Zhigang; Lu, Zhiyun; Huang, Yan; Xu, Dingguo

2018-01-01

Squaraine core based small molecules in bulk heterojunction organic solar cells have received extensive attentions due to their distinguished photochemical properties in far red and infrared domain. In this paper, combining theoretical simulations and experimental syntheses and characterizations, three major factors (fill factor, short circuit and open-cirvuit voltage) have been carried out together to achieve improvement of power conversion efficiencies of solar cells. As model material systems with D-A-D' framework, two asymmetric squaraines (CNSQ and CCSQ-Tol) as donor materials in bulk heterojunction organic solar cell were synthesized and characterized. Intensive density functional theory computations were applied to identify some direct connections between three factors and corresponding molecular structural properties. It then helps us to predict one new molecule of CCSQ'-Ox that matches all the requirements to improve the power conversion efficiency.

Experimental investigation of fiberglass sandwich composite bending behaviour after severe aging condition

NASA Astrophysics Data System (ADS)

Gambaro, Carla; Lertora, Enrico; Mandolfino, Chiara

2016-10-01

Fiber Reinforced Polymer (FRP) sandwich panels are increasing their application as structural and non-structural components in all kinds of construction. By varying the material and thickness of core and face sheets, it is possible to obtain sandwich structures with different properties and performance. In particular, their advantages as lightweight and high mechanical properties make them extremely suitable for the transport industry. One of the most critical aspects regarding composite materials for engineering application is their performance after hygrothermal aging. The panels used in this study are composed of low density core, made by thermosetting resin foam with microspheres and glass fibers rolled until obtaining the required thickness, and two face sheets of the same material but realized in high density. In this study, the authors focused on the bending behaviour of this kind of sandwich panel, as received and after severe aging cycles.

Polymeric CO: A new class of High Energy Density Material

NASA Astrophysics Data System (ADS)

Lipp, Magnus

2005-03-01

Covalently bonded extended phases of molecular solids made of first- and second-row elements at high pressures are a new class of material with advanced optical, mechanical and energetic properties. The existence of such extended solids has recently been demonstrated using diamond anvil cells in several systems, including N2, CO2, and CO. However, the microscopic quantities produced at the formidable high-pressure/temperature conditions have limited the characterization of their predicted novel properties including high-energy content. Here we present the first experimental evidence that these extended low-Z solids are indeed high energy density materials via milligram-scale high-pressure synthesis, recovery and characterization of polymeric CO (p-CO). This work was performed under the auspices of the U.S. Department of Energy by the University of California, Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48.

Perovskite- and Heusler based materials for thermoelectric converters

NASA Astrophysics Data System (ADS)

Weidenkaff, Anke

2015-03-01

The broad application of thermoelectric converters in future energy technologies requires the development of active, stable, low cost and sustainable materials. Semiconductors based on perovskite and heusler structures show substantial potential for thermoelectric energy conversion processes. Their good performance can be explained based on their suitable band structure, adjusted charge carrier density, mass and mobility, limited phonon transport, electron filtering possibilities, strongly correlated electronic systems, etc. These properties are widely tuneable by following theoretical concepts and a deep composition-structure-property understanding to change the composition, structure and size of the crystallites in innovative scalable synthesis procedures. Improved thermoelectric materials are developed, synthesised and tested in diverse high temperature applications to improve the efficiency and energy density of the thermoelectric conversion process. The lecture will provide a summary on the field of advanced perovskite-type ceramics and Heusler compounds gaining importance for a large number of future energy technologies.

Mechanical and Physical Properties of ASTM C33 Sand

DTIC Science & Technology

2008-02-01

ERDC/GSL TR-08-2 7 Grain-size Distribution (1) (ASTM D 422) 1 test run on total sand sample Proctor Density Curves (2) (ASTM D 698 and D... Proctor (Figure 4). Because of the noncohesive nature of the SP material, a series of relative density tests measuring both minimum and maximum... density tests were conducted with moisture added to the sand. A summary of the minimum and maximum densities is given in Table 2. During Proctor

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Effects of true density, compacted mass, compression speed, and punch deformation on the mean yield pressure.

PubMed

Gabaude, C M; Guillot, M; Gautier, J C; Saudemon, P; Chulia, D

1999-07-01

Compressibility properties of pharmaceutical materials are widely characterized by measuring the volume reduction of a powder column under pressure. Experimental data are commonly analyzed using the Heckel model from which powder deformation mechanisms are determined using mean yield pressure (Py). Several studies from the literature have shown the effects of operating conditions on the determination of Py and have pointed out the limitations of this model. The Heckel model requires true density and compacted mass values to determine Py from force-displacement data. It is likely that experimental errors will be introduced when measuring the true density and compacted mass. This study investigates the effects of true density and compacted mass on Py. Materials having different particle deformation mechanisms are studied. Punch displacement and applied pressure are measured for each material at two compression speeds. For each material, three different true density and compacted mass values are utilized to evaluate their effect on Py. The calculated variation of Py reaches 20%. This study demonstrates that the errors in measuring true density and compacted mass have a greater effect on Py than the errors incurred from not correcting the displacement measurements due to punch elasticity.

The density matrix method in photonic bandgap and antiferromagnetic materials

NASA Astrophysics Data System (ADS)

Barrie, Scott B.

In this thesis, a theory for dispersive polaritonic bandgap (DPBG) and photonic bandgap (PBG) materials is developed. An ensemble of multi-level nanoparticles, such as non-interacting two-, three- and four-level atoms doped in DPBG and PBG materials is considered. The optical properties of these materials such as spontaneous emission, line broadening, fluorescence and narrowing of the natural linewidth have been studied using the density matrix method. Numerical simulations for these properties have been performed for the DPBG materials SiC and InAs, and for a PBG material with a 20 percent gap-to-midgap ratio. When a three-level nanoparticle is doped into a DPBG material, it is predicted that one or two bound states exist when one or both resonance energies, respectively, lie in the bandgap. It is shown when a resonance energy lies below the bandgap, its spectral density peak weakens and broadens as the resonance energy increases to the lower band edge. For the first time it is predicted that when a nanoparticle's resonance energy lies above the bandgap, its spectral density peak weakens and broadens as the resonance energy increases. A relation is also found between spectral structure and gap-to-midgap ratios. The dressed states of a two-level atom doped into a DPBG material under the influence of an intense monochromatic laser field are examined. The splitting of the dressed state energies is calculated, and it is predicted that the splitting depends on the polariton density of states and the Rabi frequency of laser field. The fluoresence is also examined, and for the first time two distinct control processes are found for the transition from one peak to three peaks. It was previously known that the Rabi frequency controlled the Stark effect, but this thesis predicts that the local of the peak with respect to the optical bandgap can cause a transition from one to three peaks even with a weak Rabi frequency. The transient linewidth narrowing of PBG crystal emission peaks doped with four-level atoms is studied. It is found that linewidth narrowing is only dependent upon time delay when the resonance energy is not near a band edge. This is a new discovery. The density matrix method is employed to find the critical magnetic field at which spin flopping occurs in antiferromagnetic high temperature superconductors. It is found that this magnetic field depends upon the temperature, the anisotropy parameter and the doping concentration. Results are calculated for 1-2-3 HTSCs. Keywords. Quantum Optics, Density Matrix, Photonic Bandgap Materials, Dispersive Polaritonic Bandgap Materials, Antiferromagnets.

A Strategy to Design High-Density Nanoscale Devices utilizing Vapor Deposition of Metal Halide Perovskite Materials.

PubMed

Hwang, Bohee; Lee, Jang-Sik

2017-08-01

The demand for high memory density has increased due to increasing needs of information storage, such as big data processing and the Internet of Things. Organic-inorganic perovskite materials that show nonvolatile resistive switching memory properties have potential applications as the resistive switching layer for next-generation memory devices, but, for practical applications, these materials should be utilized in high-density data-storage devices. Here, nanoscale memory devices are fabricated by sequential vapor deposition of organolead halide perovskite (OHP) CH 3 NH 3 PbI 3 layers on wafers perforated with 250 nm via-holes. These devices have bipolar resistive switching properties, and show low-voltage operation, fast switching speed (200 ns), good endurance, and data-retention time >10 5 s. Moreover, the use of sequential vapor deposition is extended to deposit CH 3 NH 3 PbI 3 as the memory element in a cross-point array structure. This method to fabricate high-density memory devices could be used for memory cells that occupy large areas, and to overcome the scaling limit of existing methods; it also presents a way to use OHPs to increase memory storage capacity. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of Glass Fiber Waste Polypropylene Aggregate in Lightweight Concrete – thermal properties

NASA Astrophysics Data System (ADS)

Citek, D.; Rehacek, S.; Pavlik, Z.; Kolisko, J.; Dobias, D.; Pavlikova, M.

2018-03-01

Actual paper focus on thermal properties of a sustainable lightweight concrete incorporating high volume of waste polypropylene aggregate as partial substitution of natural aggregate. In presented experiments a glass fiber reinforced polypropylene (GFPP) which is a by-product of PP tubes production, partially substituted fine natural silica aggregate in 10, 20, 30, 40 and 50 mass %. Results were compared with a reference concrete mix without plastic waste in order to quantify the effect of GFPP use on concrete properties. Main material physical parameters were studied (bulk density, matrix density without air content, and particle size distribution). Especially a thermal transport and storage properties of GFPP were examined in dependence on compaction time. For the developed lightweight concrete, thermal properties were accessed using transient impulse technique, where the measurement was done in dependence on moisture content (from the fully water saturated state to dry state). It was found that the tested lightweight concrete should be prospective construction material possessing improved thermal insulation function and the reuse of waste plastics in concrete composition was beneficial both from the environmental and financial point of view.

First-Principles Prediction of Densities of Amorphous Materials: The Case of Amorphous Silicon

NASA Astrophysics Data System (ADS)

Furukawa, Yoritaka; Matsushita, Yu-ichiro

2018-02-01

A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite the determination of the atomic density of matter being crucial in understanding its physical properties, no first-principles method has ever been proposed for amorphous materials until now. We have extended the conventional method for crystalline materials in a natural manner and pointed out the importance of the canonical ensemble of the total energy in the determination of the atomic densities of amorphous materials. To take into account the canonical distribution of the total energy, we generate multiple amorphous structures with several different volumes by CPMD simulations and average the total energies at each volume. The density is then determined as the one that minimizes the averaged total energy. In this study, this approach is implemented for amorphous silicon (a-Si) to demonstrate its validity, and we have determined the density of a-Si to be 4.1% lower and its bulk modulus to be 28 GPa smaller than those of the crystal, which are in good agreement with experiments. We have also confirmed that generating samples through classical molecular dynamics simulations produces a comparable result. The findings suggest that the presented method is applicable to other amorphous systems, including those for which experimental knowledge is lacking.

Study of heat generation and cutting force according to minimization of grain size (500 nm to 180 nm) of WC ball endmill using FEM

NASA Astrophysics Data System (ADS)

Byeon, J. H.; Ahmed, F.; Ko, T. J.; lee, D. K.; Kim, J. S.

2018-03-01

As the industry develops, miniaturization and refinement of products are important issues. Precise machining is required for cutting, which is a typical method of machining a product. The factor determining the workability of the cutting process is the material of the tool. Tool materials include carbon tool steel, alloy tool steel, high-speed steel, cemented carbide, and ceramics. In the case of a carbide material, the smaller the particle size, the better the mechanical properties with higher hardness, strength and toughness. The specific heat, density, and thermal diffusivity are also changed through finer particle size of the material. In this study, finite element analysis was performed to investigate the change of heat generation and cutting power depending on the physical properties (specific heat, density, thermal diffusivity) of tool material. The thermal conductivity coefficient was obtained by measuring the thermal diffusivity, specific heat, and density of the material (180 nm) in which the particle size was finer and the particle material (0.05 μm) in the conventional size. The coefficient of thermal conductivity was calculated as 61.33 for 180nm class material and 46.13 for 0.05μm class material. As a result of finite element analysis using this value, the average temperature of exothermic heat of micronized particle material (180nm) was 532.75 °C and the temperature of existing material (0.05μm) was 572.75 °C. Cutting power was also compared but not significant. Therefore, if the thermal conductivity is increased through particle refinement, the surface power can be improved and the tool life can be prolonged by lowering the temperature generated in the tool during machining without giving a great influence to the cutting power.

Measured acoustic properties of variable and low density bulk absorbers

NASA Technical Reports Server (NTRS)

Dahl, M. D.; Rice, E. J.

1985-01-01

Experimental data were taken to determine the acoustic absorbing properties of uniform low density and layered variable density samples using a bulk absober with a perforated plate facing to hold the material in place. In the layered variable density case, the bulk absorber was packed such that the lowest density layer began at the surface of the sample and progressed to higher density layers deeper inside. The samples were placed in a rectangular duct and measurements were taken using the two microphone method. The data were used to calculate specific acoustic impedances and normal incidence absorption coefficients. Results showed that for uniform density samples the absorption coefficient at low frequencies decreased with increasing density and resonances occurred in the absorption coefficient curve at lower densities. These results were confirmed by a model for uniform density bulk absorbers. Results from layered variable density samples showed that low frequency absorption was the highest when the lowest density possible was packed in the first layer near the exposed surface. The layers of increasing density within the sample had the effect of damping the resonances.

Modelling of the Thermo-Physical and Physical Properties for Solidification of Al-Alloys

NASA Astrophysics Data System (ADS)

Saunders, N.; Li, X.; Miodownik, A. P.; Schillé, J.-P.

The thermo-physical and physical properties of the liquid and solid phases are critical components in casting simulations. Such properties include the fraction solid transformed, enthalpy release, thermal conductivity, volume and density, all as a function of temperature. Due to the difficulty in experimentally determining such properties at solidification temperatures, little information exists for multi-component alloys. As part of the development of a new computer program for modelling of materials properties (JMatPro) extensive work has been carried out on the development of sound, physically based models for these properties. Wide ranging results will presented for Al-based alloys, which will include more detailed information concerning the density change of the liquid that intrinsically occurs during solidification due to its change in composition.

Research physic-mechanical properties of composite materials on the base of peeled veneer and low density polyethylene

NASA Astrophysics Data System (ADS)

Ibragimov, Aleksandr; Vasilkin, Andrey; Fedotov, Aleksandr

2017-10-01

Use film of LDPE as thermoplastic binder for production of plywood is proposed. Results of physic-mechanical properties of plywood based on the LDPE film of different thicknesses in comparison with conventional thermosetting synthetic binder are presented.

Li(x)FeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties.

PubMed

Schroeder, Melanie; Eames, Christopher; Tompsett, David A; Lieser, Georg; Islam, M Saiful

2013-12-21

Lithium iron fluoride materials have attracted recent interest as cathode materials for lithium ion batteries. The electrochemical properties of the high energy density Li(x)FeF6 (x = 2, 3, 4) materials have been evaluated using a combination of potential-based and DFT computational methods. Voltages of 6.1 V and 3.0 V are found for lithium intercalation from Li2FeF6 to α-Li3FeF6 and α-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form α-Li3FeF6. The large energy gain associated with this metal-insulator transition is likely to contribute to the associated large voltage of 6.1 V. Molecular dynamics simulations of lithium diffusion in α-Li3FeF6 at typical battery operating temperatures indicate high lithium-ion mobility with low activation barriers. These results suggest the potential for good rate performance of lithium iron fluoride cathode materials.

Mechanical properties of heat-treated organic foams

NASA Astrophysics Data System (ADS)

Amaral-Labat, G.; Sahimi, Muhammad; Pizzi, A.; Fierro, V.; Celzard, Alain

2013-03-01

The mechanical properties of a class of cellular material were measured. The composition of the material was progressively modified, while its pore structure was kept unchanged. Rigid foam, prepared from a thermoset resin, was gradually converted into reticulated vitreous carbon foam by pyrolysis at increasingly higher heat-treatment temperatures (HHT). The corresponding changes in the Young's modulus Y and the compressive strength σ of the materials were measured over a wide range of porosities. The materials exhibit a percolation behavior with a zero percolation threshold. At very low densities the Young's modulus and the compressive strength appear to follow the power laws predicted by percolation theory near the percolation threshold. But, whereas the exponent τ associated with the power-law behavior of Y appears to vary significantly with the material's density and the HHT, the exponent associated with σ does not change much. The possible cause of the apparent and surprising nonuniversality of τ is discussed in detail, in the light of the fact that only the materials’ composition varies, not the structure of their pore space that could have caused the nonuniversality.

Nanostructured mesoporous materials for lithium-ion battery applications

NASA Astrophysics Data System (ADS)

Balaya, P.; Saravanan, K.; Hariharan, S.; Ramar, V.; Lee, H. S.; Kuezma, M.; Devaraj, S.; Nagaraju, D. H.; Ananthanarayanan, K.; Mason, C. W.

2011-06-01

The Energy crisis happens to be one of the greatest challenges we are facing today. In this view, much effort has been made in developing new, cost effective, environmentally friendly energy conversion and storage devices. The performance of such devices is fundamentally related to material properties. Hence, innovative materials engineering is important in solving the energy crisis problem. One such innovation in materials engineering is porous materials for energy storage. Porous electrode materials for lithium-ion batteries (LIBs) offer a high degree of electrolyte-electrode wettability, thus enhancing the electrochemical activity within the material. Among the porous materials, mesoporous materials draw special attention, owing to shorter diffusion lengths for Li+ and electronic movement. Nanostructured mesoporous materials also offer better packing density compared to their nanostructured counterparts such as nanopowders, nanowires, nanotubes etc., thus opening a window for developing electrode materials with high volumetric energy densities. This would directly translate into a scenario of building batteries which are much lighter than today's commercial LIBs. In this article, the authors present a simple, soft template approach for preparing both cathode and anode materials with high packing density for LIBs. The impact of porosity on the electrochemical storage performance is highlighted.

Soft Functionals for Hard Matter

NASA Astrophysics Data System (ADS)

Cooper, Valentino R.; Yuk, Simuck F.; Krogel, Jaron T.

Theory and computation are critical to the materials discovery process. While density functional theory (DFT) has become the standard for predicting materials properties, it is often plagued by inaccuracies in the underlying exchange-correlation functionals. Using high-throughput DFT calculations we explore the accuracy of various exchange-correlation functionals for modeling the structural and thermodynamic properties of a wide range of complex oxides. In particular, we examine the feasibility of using the nonlocal van der Waals density correlation functional with C09 exchange (C09x), which was designed for sparsely packed soft matter, for investigating the properties of hard matter like bulk oxides. Preliminary results show unprecedented performance for some prototypical bulk ferroelectrics, which can be correlated with similarities between C09x and PBEsol. This effort lays the groundwork for understanding how these soft functionals can be employed as general purpose functionals for studying a wide range of materials where strong internal bonds and nonlocal interactions coexist. Research was sponsored by the US DOE, Office of Science, BES, MSED and Early Career Research Programs and used resources at NERSC.

Influence of various amount of diatomaceous earth used as cement substitute on mechanical properties of cement paste

NASA Astrophysics Data System (ADS)

Pokorný, Jaroslav; Pavlíková, Milena; Medved, Igor; Pavlík, Zbyšek; Zahálková, Jana; Rovnaníková, Pavla; Černý, Robert

2016-06-01

Active silica containing materials in the sub-micrometer size range are commonly used for modification of strength parameters and durability of cement based composites. In addition, these materials also assist to accelerate cement hydration. In this paper, two types of diatomaceous earths are used as partial cement replacement in composition of cement paste mixtures. For raw binders, basic physical and chemical properties are studied. The chemical composition of tested materials is determined using classical chemical analysis combined with XRD method that allowed assessment of SiO2 amorphous phase content. For all tested mixtures, initial and final setting times are measured. Basic physical and mechanical properties are measured on hardened paste samples cured 28 days in water. Here, bulk density, matrix density, total open porosity, compressive and flexural strength, are measured. Relationship between compressive strength and total open porosity is studied using several empirical models. The obtained results give evidence of high pozzolanic activity of tested diatomite earths. Their application leads to the increase of both initial and final setting times, decrease of compressive strength, and increase of flexural strength.

Hydrogen adsorption in metal-decorated silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Singh, Ram Sevak; Solanki, Ankit

2016-09-01

Hydrogen storage for fuel cell is an active area of research and appropriate materials with excellent hydrogen adsorption properties are highly demanded. Nanotubes, having high surface to volume ratio, are promising storage materials for hydrogen. Recently, silicon carbide nanotubes have been predicted as potential materials for future hydrogen storage application, and studies in this area are ongoing. Here, we report a systematic study on hydrogen adsorption properties in metal (Pt, Ni and Al) decorated silicon carbide nanotubes (SiCNTs) using first principles calculations based on density functional theory. The hydrogen adsorption properties are investigated by calculations of adsorption energy, electronic band structure, density of states (DOS) and Mulliken charge population analysis. Our findings show that hydrogen adsorptions on Pt, Ni and Al-decorated SiCNTs undergo spontaneous exothermic reactions with significant modulation of electronic structure of SiCNTs in all cases. Importantly, according to the Mulliken charge population analysis, dipole-dipole interaction causes chemisorptions of hydrogen in Pt, Ni and Al decorated SiCNTs with formation of chemical bonds. The study is a platform for the development of metal decorated SiCNTs for hydrogen adsorption or hydrogen storage application.

Development of Low Density, Flexible Carbon Phenolic Ablators

NASA Technical Reports Server (NTRS)

Stackpoole, Mairead; Thornton, Jeremy; Fan, Wendy; Covington, Alan; Doxtad, Evan; Beck, Robin; Gasch, Matt; Arnold, Jim

2012-01-01

Phenolic Impregnated Carbon Ablator (PICA) was the enabling TPS material for the Stardust mission where it was used as a single piece heatshield. PICA has the advantages of low density (approximately 0.27 grams per cubic centimeter) coupled with efficient ablative capability at high heat fluxes. Due to its brittle nature and low strain to failure recent efforts at NASA ARC have focused on alternative architectures to yield flexible and more conformal carbon phenolic materials with comparable densities to PICA. This presentation will discuss flexible alternatives to PICA and include preliminary mechanical and thermal properties as well as recent arc jet and LHMEL screening test results.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

NASA Astrophysics Data System (ADS)

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-12-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

PubMed

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Heat-physical properties of lunar surface material returned to earth by the Luna 16 automatic station

NASA Technical Reports Server (NTRS)

Avduyevskiy, V. S.; Anfimov, N. A.; Marov, M. Y.; Treskin, Y. A.; Shalayev, S. P.; Ekonomov, A. P.

1974-01-01

Density, specific heat capacity, and coefficient of thermal conductivity were studied on a sample of lunar surface material returned by the Luna 16 automatic station. The study was carried out in a helium-filled chamber. The density of the surface material when freely heaped was 1.2 g/cu cm, and when shaken down -- 1.7 g/cu cm. The specific heat capacity was 0.177 + or - 0.010 cal x g/1 x deg/1. The coefficient of thermal conductivity in the material was 4.8 x 10/6 + or - 1.2 x 10/6 cal x cm/1 x sec/1 x deg/1.

Numerical Study on Density Gradient Carbon-Carbon Composite for Vertical Launching System

NASA Astrophysics Data System (ADS)

Yoon, Jin-Young; Kim, Chun-Gon; Lim, Juhwan

2018-04-01

This study presents new carbon-carbon (C/C) composite that has a density gradient within single material, and estimates its heat conduction performance by a numerical method. To address the high heat conduction of a high-density C/C, which can cause adhesion separation in the steel structures of vertical launching systems, density gradient carbon-carbon (DGCC) composite is proposed due to its exhibiting low thermal conductivity as well as excellent ablative resistance. DGCC is manufactured by hybridizing two different carbonization processes into a single carbon preform. One part exhibits a low density using phenolic resin carbonization to reduce heat conduction, and the other exhibits a high density using thermal gradient-chemical vapor infiltration for excellent ablative resistance. Numerical analysis for DGCC is performed with a heat conduction problem, and internal temperature distributions are estimated by the forward finite difference method. Material properties of the transition density layer, which is inevitably formed during DGCC manufacturing, are assumed to a combination of two density layers for numerical analysis. By comparing numerical results with experimental data, we validate that DGCC exhibits a low thermal conductivity, and it can serve as highly effective ablative material for vertical launching systems.

The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAX phases Cr{sub 2}AX (A = Al or Ge, X = C or N): From density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Neng, E-mail: lineng@umkc.edu; Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri 64110; Mo, Yuxiang

2013-11-14

In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr{sub 2}AC (A = Al, Ge) and their hypothetical nitride counterparts Cr{sub 2}AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronicmore » and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr{sub 2}AX shows that the reflectivity is high in the visible-ultraviolet region up to ∼15 eV suggesting Cr{sub 2}AX as a promising candidate for use as a coating material. The elastic coefficients (C{sub ij}) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (η), and Pugh ratio (G/K)] of these four Cr{sub 2}AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K value or higher η.« less

Process Feasibility Study in Support of Silicon Material, Task 1

NASA Technical Reports Server (NTRS)

Li, K. Y.; Hansen, K. C.; Yaws, C. L.

1979-01-01

During this reporting period, major activies were devoted to process system properties, chemical engineering and economic analyses. Analyses of process system properties was continued for materials involved in the alternate processes under consideration for solar cell grade silicon. The following property data are reported for silicon tetrafluoride: critical constants, vapor pressure, heat of varporization, heat capacity, density, surface tension, viscosity, thermal conductivity, heat of formation and Gibb's free energy of formation. Chemical engineering analysis of the BCL process was continued with primary efforts being devoted to the preliminary process design. Status and progress are reported for base case conditions; process flow diagram; reaction chemistry; material and energy balances; and major process equipment design.

Graphene and Polymer Composites for Supercapacitor Applications: a Review

NASA Astrophysics Data System (ADS)

Gao, Yang

2017-06-01

Supercapacitors, as one of the energy storage devices, exhibit ultrahigh capacitance, high power density, and long cycle. High specific surface area, mechanical and chemical stability, and low cost are often required for supercapacitor materials. Graphene, as a new emerging carbon material, has attracted a lot of attention in energy storage field due to its intrinsic properties. Polymers are often incorporated into graphene for a number of enhanced or new properties as supercapacitors. In this paper, different polymers which are used to form composite materials for supercapacitor applications are reviewed. The functions, strategies, and the enhanced properties of graphene and polymer composites are discussed. Finally, the recent development of graphene and polymers for flexible supercapacitors are also discussed.

3D printing of photocurable poly(glycerol sebacate) elastomers.

PubMed

Yeh, Yi-Cheun; Highley, Christopher B; Ouyang, Liliang; Burdick, Jason A

2016-10-07

Three-dimensional (3D) printed scaffolds have great potential in biomedicine; however, it is important that we are able to design such scaffolds with a range of diverse properties towards specific applications. Here, we report the extrusion-based 3D printing of biodegradable and photocurable acrylated polyglycerol sebacate (Acr-PGS) to fabricate scaffolds with elastic properties. Two Acr-PGS macromers were synthesized with varied molecular weights and viscosity, which were then blended to obtain photocurable macromer inks with a range of viscosities. The quality of extruded and photocured scaffolds was dependent on the initial ink viscosity, with flow of printed material resulting in a loss of structural resolution or sample breaking observed with too low or too high viscosity inks, respectively. However, scaffolds with high print resolution and up to ten layers were fabricated with an optimal ink viscosity. The mechanical properties of printed scaffolds were dependent on printing density, where the scaffolds with lower printing density possessed lower moduli and failure properties than higher density scaffolds. The 3D printed scaffolds supported the culture of 3T3 fibroblasts and both spreading and proliferation were observed, indicating that 3D printed Acr-PGS scaffolds are cytocompatible. These results demonstrate that Acr-PGS is a promising material for the fabrication of elastomeric scaffolds for biomedical applications.

Review of selective laser melting: Materials and applications

NASA Astrophysics Data System (ADS)

Yap, C. Y.; Chua, C. K.; Dong, Z. L.; Liu, Z. H.; Zhang, D. Q.; Loh, L. E.; Sing, S. L.

2015-12-01

Selective Laser Melting (SLM) is a particular rapid prototyping, 3D printing, or Additive Manufacturing (AM) technique designed to use high power-density laser to melt and fuse metallic powders. A component is built by selectively melting and fusing powders within and between layers. The SLM technique is also commonly known as direct selective laser sintering, LaserCusing, and direct metal laser sintering, and this technique has been proven to produce near net-shape parts up to 99.9% relative density. This enables the process to build near full density functional parts and has viable economic benefits. Recent developments of fibre optics and high-power laser have also enabled SLM to process different metallic materials, such as copper, aluminium, and tungsten. Similarly, this has also opened up research opportunities in SLM of ceramic and composite materials. The review presents the SLM process and some of the common physical phenomena associated with this AM technology. It then focuses on the following areas: (a) applications of SLM materials and (b) mechanical properties of SLM parts achieved in research publications. The review is not meant to put a ceiling on the capabilities of the SLM process but to enable readers to have an overview on the material properties achieved by the SLM process so far. Trends in research of SLM are also elaborated in the last section.

Review of selective laser melting: Materials and applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yap, C. Y., E-mail: cyap001@e.ntu.edu.sg; Energy Research Institute @ NTU, Interdisciplinary Graduate School, Nanyang Technological University, 50 Nanyang Avenue, Block S2 - B3a - 01, Singapore 639798; Chua, C. K., E-mail: mckchua@ntu.edu.sg

Selective Laser Melting (SLM) is a particular rapid prototyping, 3D printing, or Additive Manufacturing (AM) technique designed to use high power-density laser to melt and fuse metallic powders. A component is built by selectively melting and fusing powders within and between layers. The SLM technique is also commonly known as direct selective laser sintering, LaserCusing, and direct metal laser sintering, and this technique has been proven to produce near net-shape parts up to 99.9% relative density. This enables the process to build near full density functional parts and has viable economic benefits. Recent developments of fibre optics and high-power lasermore » have also enabled SLM to process different metallic materials, such as copper, aluminium, and tungsten. Similarly, this has also opened up research opportunities in SLM of ceramic and composite materials. The review presents the SLM process and some of the common physical phenomena associated with this AM technology. It then focuses on the following areas: (a) applications of SLM materials and (b) mechanical properties of SLM parts achieved in research publications. The review is not meant to put a ceiling on the capabilities of the SLM process but to enable readers to have an overview on the material properties achieved by the SLM process so far. Trends in research of SLM are also elaborated in the last section.« less

An Evaluation of Material Properties Using EMA and FEM

NASA Astrophysics Data System (ADS)

Ďuriš, Rastislav; Labašová, Eva

2016-12-01

The main goal of the paper is the determination of material properties from experimentally measured natural frequencies. A combination of two approaches to structural dynamics testing was applied: the experimental measurements of natural frequencies were performed by Experimental Modal Analysis (EMA) and the numerical simulations, were carried out by Finite Element Analysis (FEA). The optimization methods were used to determine the values of density and elasticity modulus of a specimen based on the experimental results.

Influence of Rubber Size on Properties of Crumb Rubber Mortars

PubMed Central

Yu, Yong; Zhu, Han

2016-01-01

Studies on the properties and applications of rubber cement-based materials are well documented. The sizes of rubbers used in these materials varied. However, information about the effects of rubber size on the properties of rubber cement-based materials, especially pore structure, mechanical strengths, and drying shrinkage properties, remains limited. Three groups of rubber with major particle sizes of 2–4 mm, 1–3 mm, and 0–2 mm were selected in this study. This paper presents experimental studies on the effects of rubber size on the consistency, fresh density, pore structure, mechanical properties, and drying shrinkage properties of crumb rubber mortars (CRMs). Results demonstrated that the consistency and fresh density of CRMs decreased with the rubber size. As to the pore structure, the total pore volume increased with the decrease of the rubber size. By contrast, the influence of the rubber size on the mesopore (<50 nm) volume is not as significant as that of the rubber content. The mechanical properties of CRMs decreased with the rubber size. Low rubber stiffness and large pore volumes, especially those of small sized rubbers, contribute to the reduction of CRMs strength. The drying shrinkage of CRM increases as the rubber size decreases. The influences of rubber size on capillary tension are not significant. Thus, the shrinkage increases with the decrease of rubber size mainly because of its function in the deformation modulus reduction of CRMs. PMID:28773649

Influences on particle shape in underwater pelletizing processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kast, O., E-mail: oliver.kast@ikt.uni-stuttgart.de, E-mail: matthias.musialek@ikt.uni-stuttgart.de, E-mail: kalman.geiger@ikt.uni-stuttgart.de, E-mail: christian.bonten@ikt.uni-stuttgart.de; Musialek, M., E-mail: oliver.kast@ikt.uni-stuttgart.de, E-mail: matthias.musialek@ikt.uni-stuttgart.de, E-mail: kalman.geiger@ikt.uni-stuttgart.de, E-mail: christian.bonten@ikt.uni-stuttgart.de; Geiger, K., E-mail: oliver.kast@ikt.uni-stuttgart.de, E-mail: matthias.musialek@ikt.uni-stuttgart.de, E-mail: kalman.geiger@ikt.uni-stuttgart.de, E-mail: christian.bonten@ikt.uni-stuttgart.de

2014-05-15

Underwater pelletizing has gained high importance within the last years among the different pelletizing technologies, due to its advantages in terms of throughput, automation, pellet quality and applicability to a large variety of thermoplastics. The resulting shape and quality of pellets, however, differ widely, depending on material characteristics and effects not fully understood yet. In an experimental set-up, pellets of different volumes and shapes were produced and the medium pellet mass, the pellet surface and the bulk density were analyzed in order to identify the influence of material properties and process parameters. Additionally, the shaping kinetics at the die openingmore » were watched with a specially developed camera system. It was found that rheological material properties correlate with process parameters and resulting particle form in a complex way. Higher cutting speeds were shown to have a deforming influence on the pellets, leading to less spherical s and lower bulk densities. More viscous materials, however, showed a better resistance against this. Generally, the viscous properties of polypropylene proofed to be dominant over the elastic ones in regard to their influence on pellet shape. It was also shown that the shapes filmed at the die opening and the actual form of the pellets after a cooling track do not always correlate, indicating a significant influence of thermodynamic properties during the cooling.« less

(abstract) Oblique Insonification Ultrasonic NDE of Composite Materials for Space Applications

NASA Technical Reports Server (NTRS)

Bar-Cohen, Y.; Lih, S. S.; Mal, A. K.

1997-01-01

In recent years, a great deal of research has been exerted to developing NDE methods for the characterization of the material properties of composites as well as other space structural materials. The need for information about such parameters as the elastic properties, density, and thickness are critical to the safe design and operation of such structural materials. Ultrasonics using immersion methods has played an important role in these efforts due to its capability, cost effectiveness, and ease of use. The authors designed a series of ultrasonic oblique insonification experiments in order to develop a practical field applicable NDE method for space structures.

Ultrasonic model and system for measurement of corneal biomechanical properties and validation on phantoms.

PubMed

Liu, Jun; He, Xiaoyin; Pan, Xueliang; Roberts, Cynthia J

2007-01-01

Non-invasive measurement of biomechanical properties of corneas may provide important information for ocular disease management and therapeutic procedures. An ultrasonic non-destructive evaluation method with a wave propagation model was developed to determine corneal biomechanical properties in vivo. In this study, we tested the feasibility of the approach in differentiating the mechanical properties of soft contact lenses as corneal phantoms. Three material types of soft contact lenses (six samples in each group) were measured using a broadband ultrasound transducer. The ultrasonic reflections from the contact lenses were recorded by a 500MHz/8-bit digitizer, and displayed and processed by a PC. A reference signal was recorded to compute the normalized power spectra using Fast Fourier Transformation. An inverse algorithm based on least-squares minimization was used to reconstruct three parameters of the contact lenses: density, thickness, and elastic constants lambda+2micro. The thickness of each sample was verified using an electronic thickness gauge, and the averaged density for each type of lenses was verified using Archimedes' principle and manufacturer's report. Our results demonstrated that the ultrasonic system was able to differentiate the elastic properties of the three types of the soft contact lenses with statistical significance (P-value<0.001). The reconstructed thicknesses and densities agreed well with the independent measurements. Our studies on corneal phantoms indicated that the ultrasonic system was sensitive and accurate in measuring the material properties of cornea-like structures. It is important to optimize the system for in vivo measurements.

Physical properties of peats as related to degree of decomposition

Treesearch

D.H. Boelter

1969-01-01

Important physical characteristics, such as water retention, water yield coefficient, and hydraulic conductivity, vary greatly for representative northern Minnesota peat materials. The differences are related to the degree of decomposition, which largely determines the porosity and pore size distribution. Fiber content (> 0.1 mm) and bulk density are properties...

Flammability of self-extinguishing kenaf/ABS nanoclays composite for aircraft secondary structure

NASA Astrophysics Data System (ADS)

Karunakaran, S.; Majid, D. L.; Mohd Tawil, M. L.

2016-10-01

This study investigates the flammability properties of kenaf fiber reinforced acrylonitrile butadiene styrene (ABS) with nanoclays composites. Natural fiber is one of the potential materials to be used with thermoplastic as a composite due to its attractive properties such as lightweight and strong. In this paper, flammability properties of this material are evaluated through Underwriters Laboratory 94 Horizontal Burning (UL94 HB), which has been conducted for both controlled and uncontrolled conditions, smoke density and limiting oxygen index tests (LOI). These flammability tests are in compliance with the Federal Aviation Regulation (FAR) requirement. The results from UL94 HB and smoke density tests show that the presence of nanoclays with effective composition of kenaf fiber reinforced ABS has enhanced the burning characteristics of the material by hindering propagation of flame spread over the surface of the material through char formation. Consequently, this decreases the burning rate and produces low amount of smoke during burning. On contrary, through LOI test, this material requires less oxygen to burn when exposed to fire, which hinders the enhancement of burning characteristics. This is due to burning mechanism exhibited by nanoclays that catalyzes barrier formation and flame propagation rate over the surface of the biocomposite material. Overall, these experimental results suggest that this biocomposite material is capable of self-extinguishing and possesses effective fire extinction. The observed novel synergism from the result obtained is promising to be implemented in secondary structures of aircraft with significant benefits such as cost-effective, lightweight and biodegradable self-extinguishing biocomposite.

High efficiency and non-Richardson thermionics in three dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Huang, Sunchao; Sanderson, Matthew; Zhang, Yan; Zhang, Chao

2017-10-01

Three dimensional (3D) topological materials have a linear energy dispersion and exhibit many electronic properties superior to conventional materials such as fast response times, high mobility, and chiral transport. In this work, we demonstrate that 3D Dirac materials also have advantages over conventional semiconductors and graphene in thermionic applications. The low emission current suffered in graphene due to the vanishing density of states is enhanced by an increased group velocity in 3D Dirac materials. Furthermore, the thermal energy carried by electrons in 3D Dirac materials is twice of that in conventional materials with a parabolic electron energy dispersion. As a result, 3D Dirac materials have the best thermal efficiency or coefficient of performance when compared to conventional semiconductors and graphene. The generalized Richardson-Dushman law in 3D Dirac materials is derived. The law exhibits the interplay of the reduced density of states and enhanced emission velocity.

Study on HDPE Mixed with Sand as Backfilled Material on Retaining Structure

NASA Astrophysics Data System (ADS)

Talib, Z. A.

2018-04-01

The failure of the retaining wall is closely related to backfill material. Granular soils such as sand and gravel are most suitable backfill material because of its drainage properties. However two basic materials are quite heavy and contribute high amount of lateral loads. This study was to determine the effectiveness High Density Polyethylene (HDPE) as a backfill material. HDPE has a lighter weight compare to the sand. It makes HDPE has potential to be used as backfill material. The objective of this study is to identify the most effective percentage of HDPE to replace sand as a backfill material. The percentage of HDPE used in this study was 20%, 30%, 50%, 75% and also 100%. Testing involved in this study were sieve analysis test, constant head permeability test, direct shear test and relative density test. The result shows that the HDPE can be used as backfilled material and save the cost of backfill material

Thrust chamber life prediction. Volume 1: Mechanical and physical properties of high performance rocket nozzle materials

NASA Technical Reports Server (NTRS)

Esposito, J. J.; Zabora, R. F.

1975-01-01

Pertinent mechanical and physical properties of six high conductivity metals were determined. The metals included Amzirc, NARloy Z, oxygen free pure copper, electroformed copper, fine silver, and electroformed nickel. Selection of these materials was based on their possible use in high performance reusable rocket nozzles. The typical room temperature properties determined for each material included tensile ultimate strength, tensile yield strength, elongation, reduction of area, modulus of elasticity, Poisson's ratio, density, specific heat, thermal conductivity, and coefficient of thermal expansion. Typical static tensile stress-strain curves, cyclic stress-strain curves, and low-cycle fatigue life curves are shown. Properties versus temperature are presented in graphical form for temperatures from 27.6K (-410 F) to 810.9K (1000 F).

Wet-preserved hemp fibreboard properties improvement with veneering

NASA Astrophysics Data System (ADS)

Kirilovs, E.; Kukle, S.; Gusovius, H.-J.

2015-03-01

The initial research describes a new type of fiber boards for the furniture interior design, developed in cooperation with ATB (Leibniz-Institute for Agricultural Engineering) by using a new method of raw materials preparation and specific production technologies of ATB. The main raw materials are aerobically aged hemp stalks. The samples are made of hemp chips with a long preservation time and fastened together with the UF glue. Specimens are 8 mm thick and correspond to a medium-density fiberboard, fitting standard EN622. Due to the fact that non-veneered material can be used only in non-load-bearing constructions, material improving technologies were studied, such as increase of board density, increase of glue percentage, partially substitution of wet-preserved hemp chips with a dry hemp and/or wooden chips to equalize moisture content of obtained mixture. The particular article describes how the new material is veneered with the oak veneer obtaining three-ply composite board with the improved mechanical properties that allows to use these boards in a load-bearing constructions. Tests are performed with the veneered material to determine such parameters as static bending strength (MOR), modulus of elasticity in static bending (MOE), swelling in thickness and hardness.

Solid-state structures and properties of scandium hydride; hydrogen storage and switchable mirrors application

NASA Astrophysics Data System (ADS)

Khodja, Khadidja; Bouhadda, Youcef; Seddik, Larbi; Benyelloul, Kamel

2016-05-01

First-principles calculation has been performed on the rare earth hydride ScH2 for hydrogen storage and switchable mirror applications, using the pseudo-potentials and plane waves based on the density-functional theory (DFT). The electronic and structural properties are studied within both local-density and generalized gradient approximations for exchange energy. The formation energy and the optical properties have been investigated and discussed. Our calculated results are generally in good agreement with theoretical and experimental data. Contribution to the topical issue "Materials for Energy Harvesting, Conversion and Storage (ICOME 2015) - Elected submissions", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

DFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube

NASA Astrophysics Data System (ADS)

Bhuvaneswari, R.; Chandiramouli, R.

2018-06-01

The electronic properties of borophene nanotube (BNT) are witnessed and the adsorption properties of dimethyl amine (DMA) and trimethyl amine (TMA) molecules on borophene nanotube are explored through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The device density of states spectrum interprets the change in peak maxima, thus indicating the electron transition between DMA, TMA molecules and BNT base material. I-V characteristics strengthen the adsorption property of DMA and TMA on BNT by pointing out the variation in the current. The present work assures that borophene nanotube (BNT) can be employed as DMA and TMA sensor.

Nondestructive laboratory measurement of geotechnical and geoacoustic properties through intact core-liner

USGS Publications Warehouse

Kayen, R.E.; Edwards, B.D.; Lee, H.J.

1999-01-01

High-resolution automated measurement of the geotechnical and geoacoustic properties of soil at the U.S. Geological Survey (USGS) is performed with a state-of-the-art multi-sensor whole-core logging device. The device takes measurements, directly through intact sample-tube wall, of p-wave acoustic velocity, of soil wet bulk density, and magnetic susceptibility. This paper summarizes our methodology for determining soil-sound speed and wet-bulk density for material encased in an unsplit liner. Our methodology for nondestructive measurement allows for rapid, accurate, and high-resolution (1 cm-spaced) mapping of the mass physical properties of soil prior to sample extrusion.

Influence of man-made aluminosilicate raw materials on physical and mechanical properties of building materials.

NASA Astrophysics Data System (ADS)

Volodchenko, A. A.; Lesovik, V. S.; Stoletov, A. A.; Glagolev, E. S.; Volodchenko, A. N.; Magomedov, Z. G.

2018-03-01

It has been identified that man-made aluminosilicate raw materials represented by clay rock of varied genesis can be used as energy-efficient raw materials to obtain efficient highly-hollow non-autoclaved silicate materials. A technique of structure formation in the conditions of pressureless steam treatment has been offered. Cementing compounds of non- autoclaved silicate materials based on man-made aluminosilicate raw materials possess hydraulic properties that are conditioned by the process of further formation and recrystallization of calcium silicate hydrates, which optimizes the ratio between gellike and crystalline components and densifies the cementing compound structure, which leads to improvement of performance characteristics. Increasing the performance characteristics of the obtained products is possible by changing the molding conditions. For this reason, in order to create high-density material packaging and, as a result, to increase the strength properties of the products, it is reasonable to use higher pressure, under which raw brick is formed, which will facilitate the increase of quality of highly-hollow products.

Near surface bulk density estimates of NEAs from radar observations and permittivity measurements of powdered geologic material

NASA Astrophysics Data System (ADS)

Hickson, Dylan; Boivin, Alexandre; Daly, Michael G.; Ghent, Rebecca; Nolan, Michael C.; Tait, Kimberly; Cunje, Alister; Tsai, Chun An

2018-05-01

The variations in near-surface properties and regolith structure of asteroids are currently not well constrained by remote sensing techniques. Radar is a useful tool for such determinations of Near-Earth Asteroids (NEAs) as the power of the reflected signal from the surface is dependent on the bulk density, ρbd, and dielectric permittivity. In this study, high precision complex permittivity measurements of powdered aluminum oxide and dunite samples are used to characterize the change in the real part of the permittivity with the bulk density of the sample. In this work, we use silica aerogel for the first time to increase the void space in the samples (and decrease the bulk density) without significantly altering the electrical properties. We fit various mixing equations to the experimental results. The Looyenga-Landau-Lifshitz mixing formula has the best fit and the Lichtenecker mixing formula, which is typically used to approximate planetary regolith, does not model the results well. We find that the Looyenga-Landau-Lifshitz formula adequately matches Lunar regolith permittivity measurements, and we incorporate it into an existing model for obtaining asteroid regolith bulk density from radar returns which is then used to estimate the bulk density in the near surface of NEA's (101955) Bennu and (25143) Itokawa. Constraints on the material properties appropriate for either asteroid give average estimates of ρbd = 1.27 ± 0.33g/cm3 for Bennu and ρbd = 1.68 ± 0.53g/cm3 for Itokawa. We conclude that our data suggest that the Looyenga-Landau-Lifshitz mixing model, in tandem with an appropriate radar scattering model, is the best method for estimating bulk densities of regoliths from radar observations of airless bodies.

Graphene oxide-based benzimidazole-crosslinked networks for high-performance supercapacitors

NASA Astrophysics Data System (ADS)

Cui, Yi; Cheng, Qian-Yi; Wu, Haiping; Wei, Zhixiang; Han, Bao-Hang

2013-08-01

The synthesis of graphene oxide (GO)-based benzimidazole-crosslinked network (GOBIN) materials is presented. These materials are prepared by the covalent crosslinking of GO sheets using a condensation reaction between the carboxylic acid moieties on the GO surface and the o-aminophenyl end groups of 3,3'-diaminobenzidine (or 1,2,4,5-benzenetetraamine tetrahydrochloride). An efficient one-pot catalyst- and template-free synthesis was performed. The obtained porous GO-based materials possess a Brunauer-Emmett-Teller specific surface area ranging from 260 to 920 m2 g-1. Electrochemical testing indicates that the GOBIN materials display a specific capacitance up to 370 F g-1 at a current density of 0.1 A g-1 and about 90% of the original capacitance is retained after 5000 cycles at a current density of 3 A g-1. Therefore, GOBIN materials can be employed as promising electrode materials for high-performance supercapacitors with outstanding cycling stability. Furthermore, owing to their significantly high specific surface area, these materials also show hydrogen uptake (up to 1.24 wt%, at 77 K and 1.0 bar) and carbon dioxide capture (up to 14.2 wt%, at 273 K and 1.0 bar) properties. As a result, these GO-based porous materials improve both the supercapacitor performance and gas sorption property, which demonstrate an excellent performance in the practical application of energy storage.The synthesis of graphene oxide (GO)-based benzimidazole-crosslinked network (GOBIN) materials is presented. These materials are prepared by the covalent crosslinking of GO sheets using a condensation reaction between the carboxylic acid moieties on the GO surface and the o-aminophenyl end groups of 3,3'-diaminobenzidine (or 1,2,4,5-benzenetetraamine tetrahydrochloride). An efficient one-pot catalyst- and template-free synthesis was performed. The obtained porous GO-based materials possess a Brunauer-Emmett-Teller specific surface area ranging from 260 to 920 m2 g-1. Electrochemical testing indicates that the GOBIN materials display a specific capacitance up to 370 F g-1 at a current density of 0.1 A g-1 and about 90% of the original capacitance is retained after 5000 cycles at a current density of 3 A g-1. Therefore, GOBIN materials can be employed as promising electrode materials for high-performance supercapacitors with outstanding cycling stability. Furthermore, owing to their significantly high specific surface area, these materials also show hydrogen uptake (up to 1.24 wt%, at 77 K and 1.0 bar) and carbon dioxide capture (up to 14.2 wt%, at 273 K and 1.0 bar) properties. As a result, these GO-based porous materials improve both the supercapacitor performance and gas sorption property, which demonstrate an excellent performance in the practical application of energy storage. Electronic supplementary information (ESI) available: Detailed methods of preparation of GOBINPPA, SEM images, IR spectra, TGA, nitrogen adsorption-desorption isotherms, pore size distribution, gravimetric hydrogen adsorption, carbon dioxide adsorption isotherms, and virial analysis of the adsorption data for GOBIN materials. See DOI: 10.1039/c3nr01480k

Density Functional Methods for Shock Physics and High Energy Density Science

NASA Astrophysics Data System (ADS)

Desjarlais, Michael

2017-06-01

Molecular dynamics with density functional theory has emerged over the last two decades as a powerful and accurate framework for calculating thermodynamic and transport properties with broad application to dynamic compression, high energy density science, and warm dense matter. These calculations have been extensively validated against shock and ramp wave experiments, are a principal component of high-fidelity equation of state generation, and are having wide-ranging impacts on inertial confinement fusion, planetary science, and shock physics research. In addition to thermodynamic properties, phase boundaries, and the equation of state, one also has access to electrical conductivity, thermal conductivity, and lower energy optical properties. Importantly, all these properties are obtained within the same theoretical framework and are manifestly consistent. In this talk I will give a brief history and overview of molecular dynamics with density functional theory and its use in calculating a wide variety of thermodynamic and transport properties for materials ranging from ambient to extreme conditions and with comparisons to experimental data. I will also discuss some of the limitations and difficulties, as well as active research areas. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Prediction of the physical properties of barium titanates using an artificial neural network

NASA Astrophysics Data System (ADS)

Al-Jabar, Ahmed Jaafar Abed; Al-dujaili, Mohammed Assi Ahmed; Al-hydary, Imad Ali Disher

2017-04-01

Barium titanate is one of the most important ceramics amongst those that are widely used in the electronic industry because of their dielectric properties. These properties are related to the physical properties of the material, namely, the density and the porosity. Thus, the prediction of these properties is highly desirable. The aim of the current work is to develop models that can predict the density, porosity, firing shrinkage, and the green density of barium titanate BaTiO3. An artificial neural network was used to fulfill this aim. The modified pechini method was used to prepare barium titanate powders with five different particle size distributions. Eighty samples were prepared using different processing parameters including the pressing rate, pressing pressure, heating rate, sintering temperature, and soaking time. In the artificial neural network (ANN) model, the experimental data set consisted of these 80 samples, 70 samples were used for training the network and 10 samples were employed for testing. A comparison was made between the experimental and the predicted data. Good performance of the ANN model was achieved, in which the results showed that the mean error for the density, porosity, shrinkage, and green density are 0.02, 0.06, 0.04, and 0.002, respectively.

Electrochemical Properties of Poly(Anthraquinonyl Sulfide)/Graphene Sheets Composites as Electrode Materials for Electrochemical Capacitors.

PubMed

Lee, Wonkyun; Suzuki, Shinya; Miyayama, Masaru

2014-07-30

Poly(anthraquinonyl sulfide) (PAQS)/graphene sheets (GSs) composite was synthesized through in situ polymerization to evaluate its performance as an electrode material for electrochemical capacitors. PAQS was successfully synthesized in the presence of GSs with uniform distribution. PAQS/GSs showed a pair of reversible redox peaks at around 0 V ( vs. Ag/AgCl). The specific capacitance of PAQS/GSs was 349 F·g -1 (86 mAh·g -1 ) at a current density of 500 mA·g -1 , and a capacitance of 305 F·g -1 was maintained even at a high current density of 5000 mA·g -1 . The in situ polymerization of PAQS with GSs facilitated their interaction and enabled faster charge transfer and redox reaction, resulting in enhanced electrode properties.

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Semiclassical transport properties of IrGa₃: a promising thermoelectric material.

PubMed

Alvarez Quiceno, Juan Camilo; Dalpian, Gustavo; Fazzio, Adalberto; Osorio-Guillén, Jorge M

2018-01-09

IrGa3 is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles Density Functional Theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound. We have established that IrGa3 is an indirect semiconductor with a narrow gap of 0.07 eV. From semiclassical Boltzmann transport theory, it is inferred that this material, with the appropriate hole concentration, could have a thermoelectric figure of merit at room temperature comparable to other intermetallic compounds such as FeGa3, though the transport properties of IrGa3 are highly anisotropic. . © 2018 IOP Publishing Ltd.

Adaptive strategies for materials design using uncertainties

DOE PAGES

Balachandran, Prasanna V.; Xue, Dezhen; Theiler, James; ...

2016-01-21

Here, we compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young’s (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine learning is used to train a regressor that predicts elastic properties in terms of elementary orbital radii of the individual components of the materials; and a selector uses these predictions and their uncertainties to choose the next material to investigate. The ultimate goal is to obtain a material withmore » desired elastic properties in as few iterations as possible. We examine how the choice of data set size, regressor and selector impact the design. We find that selectors that use information about the prediction uncertainty outperform those that don’t. Our work is a step in illustrating how adaptive design tools can guide the search for new materials with desired properties.« less

Adaptive strategies for materials design using uncertainties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balachandran, Prasanna V.; Xue, Dezhen; Theiler, James

Here, we compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young’s (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine learning is used to train a regressor that predicts elastic properties in terms of elementary orbital radii of the individual components of the materials; and a selector uses these predictions and their uncertainties to choose the next material to investigate. The ultimate goal is to obtain a material withmore » desired elastic properties in as few iterations as possible. We examine how the choice of data set size, regressor and selector impact the design. We find that selectors that use information about the prediction uncertainty outperform those that don’t. Our work is a step in illustrating how adaptive design tools can guide the search for new materials with desired properties.« less

Effects on optical systems from interactions with oxygen atoms in low earth orbits

NASA Technical Reports Server (NTRS)

Peters, P. N.; Swann, J. T.; Gregory, J. C.

1986-01-01

Modifications of material surface properties due to interactions with ambient atomic oxygen have been observed on surfaces facing the orbital direction in low earth orbits. Some effects are very damaging to surface optical properties while some are more subtle and even beneficial. Most combustible materials are heavily etched, and some coatings, such as silver and osmium, are seriously degraded or removed as volatile oxides. The growth of oxide films on metals and semiconductors considered stable in dry air was measured. Material removal, surface roughness, reflectance, and optical densities are reported. Effects of temperature, contamination, and overcoatings are noted.

Effects on optical systems from interactions with oxygen atoms in low earth orbits

NASA Astrophysics Data System (ADS)

Peters, P. N.; Swann, J. T.; Gregory, J. C.

1986-04-01

Modifications of material surface properties due to interactions with ambient atomic oxygen have been observed on surfaces facing the orbital direction in low earth orbits. Some effects are very damaging to surface optical properties while some are more subtle and even beneficial. Most combustible materials are heavily etched, and some coatings, such as silver and osmium, are seriously degraded or removed as volatile oxides. The growth of oxide films on metals and semiconductors considered stable in dry air was measured. Material removal, surface roughness, reflectance, and optical densities are reported. Effects of temperature, contamination, and overcoatings are noted.

Synthesis and Supercapacitor Performance of Polyaniline/Nitrogen-Doped Ordered Mesoporous Carbon Composites

NASA Astrophysics Data System (ADS)

Xie, Kangjun; Zhang, Manman; Yang, Yang; Zhao, Long; Qi, Wei

2018-05-01

The electrochemical property of ordered mesoporous carbon (OMC) can be changed significantly due to the incorporating of electron-donating heteroatoms into OMC. Here, we demonstrate the successful fabrication of nitrogen-doped ordered mesoporous carbon (NOMC) materials to be used as carbon substrates for loading polyaniline (PANI) by in situ polymerization. Compared with NOMC, the PANI/NOMC prepared with a different mass ratio of PANI and NOMC exhibits remarkably higher electrochemical specific capacitance. In a typical three-electrode configuration, the hybrid has a specific capacitance about 276.1 F/g at 0.2 A/g with a specific energy density about 38.4 Wh/kg. What is more, the energy density decreases very slowly with power density increasing, which is a different phenomenon from other reports. PANI/NOMC materials exhibit good rate performance and long cycle stability in alkaline electrolyte ( 80% after 5000 cycles). The fabrication of PANI/NOMC with enhanced electrochemical properties provides a feasible route for promoting its applications in supercapacitors.

Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study

NASA Astrophysics Data System (ADS)

Janprapa, Nuttaporn; Vchirawongkwin, Viwat; Kritayakornupong, Chinapong

2018-06-01

The structural, electronic and photovoltaic properties of furan-phenylene copolymer ((Fu-co-Ph)4) and its derivatives were evaluated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated band gaps of pristine furan and phenylene are in good agreement with the available experimental data. The lower band gap value of 2.72 eV was obtained from -NO2 and -NHCH3 substituents, leading to broader solar absorption range. With respected to the reorganization energy, -OCH3, -NHCH3, -OH, -SCH3, -CH3, -CF3, -NO2, and -F substituted (Fu-co-Ph)4 structures were classified as better electron donor materials. For combination with PC61BM, -NO2, -CN, -CF3 and -F functionalized copolymers demonstrated significantly higher open circuit voltage (Voc) values ranging from 1.07 to 2.10 eV. Our results revealed that electron withdrawing group substitution on furan-phenylene copolymers was an effective way for improving electronic and optical properties of donor materials used in photovoltaic applications.

Scaled experiments to determine the role of density on granular flows behavior: preliminary results

NASA Astrophysics Data System (ADS)

Rodriguez Sedano, L. A.; Sarocchi, D.; Borselli, L.; Segura, O.

2013-12-01

Geological granular flows are very complex, gravity driven phenomena which can show different behaviors depending on its origin and the characteristics of the constituent material. Due to their dangerous nature, and multiple scientific and technological applications, these phenomena has being studied deeply in order to have a better comprehension, however, after more than one century of scientific research it remains as an open topic with more questions than answers. One of the aspects that still need exhaustive research is the effect of clast density on the flowing granular material, as pointed out by previous laboratory and field studies. There are anyway few studies which have tried to explain the role of bulk density, as well the density of different phases, as it increasing or decreasing on the kinematic and the rheological characteristics of geological granular flows. The content of low density juvenile material seems to condition the processes of transformations of debris flows to more diluted phases, as well the transport and emplacing mechanisms. It is well known that the content of clay in debris flows has great influence on its behavior, physical processes and the deposits characteristics for this reason lahars has being subdivided in base of this parameter. Our hypothesis is that, in like manner, the presence of low density material inside the granular flows (dry and wet) could conditioning its physical characteristics and its behavior. In order to put this to the test, we made some laboratory experiments using a five meter long and 0.3 m wide experimental flume equipped with a wide range of sensors and laser barriers to precisely measure the rheological properties and kinematic of the sliding avalanches. A special effort was devoted to determine a threshold or critical level in the amount of low density material at which the avalanche behavior suffer appreciable changes. The obtained preliminary results confirm our hypothesis and encouraged to perform further experiments. Such studies are important because they could provide useful information for developing analog models that take into account this important physical property.

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-04-01

The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation [GGA(PBE)], LDA + U and GGA(PBE) + U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, the effect of charge density distributions, the hybridization of the 5f orbital and the energy of formation for PaO and PaO2. The LDA gives better agreement with experiment for the bulk modulus than the GGA for Pa but the GGA gives better structural properties. We found that PaO is metallic and PaO2 is a Mott-Hubbard insulator. This is consistent with observations for the other actinide oxides. We discover that GGA and LDA incorrectly give metallic behavior for PaO2. The GGA(PBE) + U calculated indirect band gap of 3.48 eV reported for PaO2 is a prediction and should stimulate further studies of this material.

Flight-and ground-test evaluation of pyrrone foams

NASA Technical Reports Server (NTRS)

Mclain, A. G.; Kelliher, W. C.

1972-01-01

Two Pyrrone materials, pure Pyrrone foam with a density of 481 kg/cu m and hollow glass microsphere-Pyrrone composite with a density of 962 kg/cu m, were tested in the Langley 20-inch hypersonic arc heated tunnel at pressure levels from 0.06 to 0.27 atm and heating rates from 1.14 to 11.4 MW/sq m. The 481-kg/cu m Pyrrone foam was also flight tested as an experiment aboard a Pacemaker test vehicle. The results of the ground tests indicated that the thermal effectiveness of the 481-kg/cu m Pyrrone foam was superior to the 962-kg/cu m glass sphere-Pyrrone composite. The 481-kg/cu m Pyrrone foam had approximately one-half the thermal effectiveness of low density phenolic nylon. The 481-kg/cu m Pyrrone foam experienced random mechanical char removal over the entire range of test conditions. Char thermal property inputs for an ablation computer program were developed from the ground test data of the 481-kg/cu m Pyrrone foam. The computer program using these developed char thermal properties, as well as the measured uncharred material properties, adequately predicted the in-depth temperature histories measured during the Pacemaker flight.

Hydrodynamic and material properties experiments using pulsed power techniques

NASA Astrophysics Data System (ADS)

Reinovsky, R. E.; Trainor, R. J.

2000-04-01

Within the last five years, a new approach to the exploration of dynamic material properties and advanced hydrodynamics at extreme conditions has joined the traditional techniques of high velocity guns and explosives. This new application uses electromagnetic energy to accelerate solid density material to produce shocks in a cylindrical target. The principal tool for producing high energy density environments is the high precision, magnetically imploded, near-solid density cylindrical liner. The most attractive pulsed power system for driving such experiments is an ultrahigh current, low impedance, microsecond time scale source that is economical both to build and to operate. Two families of pulsed power systems can be applied to drive such experiments. The 25-MJ Atlas capacitor bank system currently under construction at Los Alamos is the first system of its scale specifically designed to drive high precision solid liners. Delivering 30 MA, Atlas will provide liner velocities 12-15 km/sec and kinetic energies of 1-2 MJ/cm with extensive diagnostics and excellent reproducibility. Explosive flux compressor technology provides access to currents exceeding 100 MA producing liner velocities above 25 km/sec and kinetic energies of 5-20 MJ/cm in single shot operations

Constitutive Soil Properties for Mason Sand and Kennedy Space Center

NASA Technical Reports Server (NTRS)

Thomas, Michael A.; Chitty, Daniel E.

2011-01-01

Accurate soil models are required for numerical simulations of land landings for the Orion Crew Exploration Vehicle (CEV). This report provides constitutive material models for two soil conditions at Kennedy Space Center (KSC) and four conditions of Mason Sand. The Mason Sand is the test sand for LaRC s drop tests and swing tests of the Orion. The soil models are based on mechanical and compressive behavior observed during geotechnical laboratory testing of remolded soil samples. The test specimens were reconstituted to measured in situ density and moisture content. Tests included: triaxial compression, hydrostatic compression, and uniaxial strain. A fit to the triaxial test results defines the strength envelope. Hydrostatic and uniaxial tests define the compressibility. The constitutive properties are presented in the format of LSDYNA Material Model 5: Soil and Foam. However, the laboratory test data provided can be used to construct other material models. The soil models are intended to be specific to the soil conditions they were tested at. The two KSC models represent two conditions at KSC: low density dry sand and high density in-situ moisture sand. The Mason Sand model was tested at four conditions which encompass measured conditions at LaRC s drop test site.

Laminated thermoplastic composite material from recycled high density polyethylene

NASA Technical Reports Server (NTRS)

Liu, Ping; Waskom, Tommy L.

1994-01-01

The design of a materials-science, educational experiment is presented. The student should understand the fundamentals of polymer processing and mechanical property testing of materials. The ability to use American Society for Testing and Materials (ASTM) standards is also necessary for designing material test specimens and testing procedures. The objectives of the experiment are (1) to understand the concept of laminated composite materials, processing, testing, and quality assurance of thermoplastic composites and (2) to observe an application example of recycled plastics.

Some engineering properties of heavy concrete added silica fume

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akkaş, Ayşe; Başyiğit, Celalettin; Esen, Serap

Many different types of building materials have been used in building construction for years. Heavy concretes can be used as a building material for critical building as it can contain a mixture of many heavy elements. The barite itself for radiation shielding can be used and also in concrete to produce the workable concrete with a maximum density and adequate structural strength. In this study, some engineering properties like compressive strength, elasticity modules and flexure strength of heavy concretes’ added Silica fume have been investigated.

High-density 3D graphene-based monolith and related materials, methods, and devices

DOEpatents

Worsley, Marcus A.; Baumann, Theodore F.; Biener, Juergen; Charnvanichborikarn, Supakit; Kucheyev, Sergei; Montalvo, Elizabeth; Shin, Swanee; Tylski, Elijah

2017-03-21

A composition comprising at least one high-density graphene-based monolith, said monolith comprising a three-dimensional structure of graphene sheets crosslinked by covalent carbon bonds and having a density of at least 0.1 g/cm.sup.3. Also provided is a method comprising: preparing a reaction mixture comprising a suspension and at least one catalyst, said suspension selected from a graphene oxide (GO) suspension and a carbon nanotube suspension; curing the reaction mixture to produce a wet gel; drying the wet gel to produce a dry gel, said drying step is substantially free of supercritical drying and freeze drying; and pyrolyzing the dry gel to produce a high-density graphene-based monolith. Exceptional combinations of properties are achieved including high conductive and mechanical properties.

Effect of Synthesis Procedure on Thermoelectric Property of SiGe Alloy

NASA Astrophysics Data System (ADS)

Li, Jing; Han, Jun; Jiang, Tao; Luo, Lili; Xiang, Yongchun

2018-05-01

SiGe thermoelectric material has been synthesized by ball milling combined with hot pressing (HP) or spark plasma sintering (SPS). Effects of ball milling time, powder to ball weight ratio and sintering method on microstructure and thermoelectric properties of SiGe are studied. The results show that longer ball milling time leads to decreased density and worse electrical properties. In the sintering process, SPS results in much larger density and better electrical properties than HP. The Si0.795Ge0.2B0.005 sample prepared by 2 h ball milling combined with SPS obtains a maximum power factor of 3.0 mW m-1 K-2 at 860 K and ZT of 0.95 at 1000 K.

Ab initio calculations of the magnetic properties of TM (Ti, V)-doped zinc-blende ZnO

NASA Astrophysics Data System (ADS)

Goumrhar, F.; Bahmad, L.; Mounkachi, O.; Benyoussef, A.

2018-01-01

In order to promote suitable material to be used in spintronics devices, this study purposes to evaluate the magnetic properties of the titanium and vanadium-doped zinc-blende ZnO from first-principles. The calculations of these properties are based on the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), using the local density approximation (LDA). We have calculated and discussed the density of states (DOSs) in the energy phase diagrams for different concentration values, of the dopants. We have also investigated the magnetic and half-metallic properties of this doped compound. Additionally, we showed the mechanism of the exchange coupling interaction. Finally, we estimated and studied the Curie temperature for different concentrations.

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O.

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude thatmore » the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.« less

Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

NASA Astrophysics Data System (ADS)

Ridder, Barbara; Foertsch, Tobias C.; Welle, Alexander; Mattes, Daniela S.; von Bojnicic-Kninski, Clemens M.; Loeffler, Felix F.; Nesterov-Mueller, Alexander; Meier, Michael A. R.; Breitling, Frank

2016-12-01

Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a ;solid; solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

High performance all-solid-state symmetric supercapacitor based on porous carbon made from a metal-organic framework compound

NASA Astrophysics Data System (ADS)

Yu, Feng; Wang, Teng; Wen, Zubiao; Wang, Hongxia

2017-10-01

In this work, we demonstrate the synthesis of porous carbon material with high specific surface area by using metal-organic framework (MOF) as precursor. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) have confirmed that the material was amorphous and consisted of nanoparticles (5-6 nm) and hierarchical distribution of pores. The characterization of the material by N2 adsorption/desorption isotherm measurement have shown that the material had a high specific surface area reaching to 2618.7 m2 g-1 and abundant porosity with pore size less than 10 nm. The investigation of the electrochemical properties of the material has shown the porous carbon electrode possessed excellent rate performance with high specific capacitances of 150.8 F g-1 at a current density of 5 A g-1, and 133.6 F g-1 at a current density of 50 A g-1, respectively. An all-solid-state symmetric supercapacitor assembled using the as-prepared porous carbon as electrodes and Na2SO4/PVA gel as an electrolyte delivered a high power density of 13 516.4 W kg-1 with an energy density of 8.26 Wh kg-1. A high energy density of 17.37 Wh kg-1 was obtained at discharge current density of 1 A g-1. In addition, the device exhibited superior cycling performance with 94.8% retention rate after 10 000 cycles at a current density of 10 A g-1.

Resolving the structure and properties of τ1-Cr-Ni-Al for high temperature protective applications

NASA Astrophysics Data System (ADS)

Simonson, J. W.; Nicasio, J. E.; Ilyas, H.; Pabla, J.; Horvat, K.; Misuraca, J. C.

Increasing the temperature of the steam in turbine power plants enhances thermal efficiency while reducing CO2 emissions. Exposed steel components, however, must be coated to withstand the harsh environments present in next-generation advanced ultra-supercritical plants. Proposed coating materials must exhibit low density, high hardness, high toughness, excellent oxidation resistance, and low thermal conductivity. With an eye towards satisfying this diverse array of requirements, we report the properties of the so-called τ1 phase of Cr-Ni-Al. We resolve the previously controversial composition and crystal structure of this material. The complex structure is composed of distorted icosahedra and octahedra of Al, with nearest-neighbor transition metal-Al bond lengths as short as 2.4 Å, far shorter than typical distances in Ni-Al and Cr-Al binaries. Accordingly, Vickers hardness is 6 . 88 +/- 0 . 13 GPa, as hard as extra-high-hardness armor plating at only 45% the density. We discuss these properties in light of the result of transport and oxidation resistance measurements. The apparent dependencies of these properties on crystal structure suggests new criteria for materials research. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund, for support of this research under contract 56764-UNI10.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

High Temperature Properties of an Alumina Enhanced Thermal Barrier

NASA Technical Reports Server (NTRS)

Leiser, Daniel B.; Smith, Marnell; Keating, Elizabeth A.

1987-01-01

The heatshield material requirements for future space vehicles (Aerobraking Orbital Transfer Vehicle & National Aerospace Plane) will depend upon the desired flight capability, configuration and location on the vehicle. These requirements will be more demanding and different from those derived for the materials used in the Shuttle Orbiter thermal protection system. Research was therefore initiated into improving the thermal efficiency of this class of materials by first characterizing their thermal and structural capabilities. Alternate material systems have been developed, tested, and compared with the baseline Shuttle system. This research resulted in the development of several very low density, high porosity (80-90%) materials with enhanced durability and temperature capability. One of the developments was a family of materials referred to as Fibrous Refractory Composite Insulation (FRCI) utilizing a mixture of fibers, each serving a unique purpose. One composition of the FRCI family with two fibers was adopted as a baseline material for use on the third and fourth Orbiters in selected areas due to its strength at a lower density compared to earlier materials. A further improvement in the FRCI family of materials is the Alumina Enhanced Thermal Barrier (AETB), a three-fiber composite. It has a higher temperature capability (composition dependent) than the baseline FRCI as proven by convective heating tests of one composition. AETB was studied to better characterize its performance at high temperature and the mechanisms by which its properties change. In conclusion, the shrinkage of AETB is a factor of six better than baseline FRCI at 1260 C (2300 F) with about a 20% improvement in mechanical properties. This improvement could translate into a 110 C (200 F) higher temperature capability in use as a heat shield material, but further testing in a convective heating environment is required to determine the actual improvement attainable.

Modeling of Abrasion and Crushing of Unbound Granular Materials During Compaction

NASA Astrophysics Data System (ADS)

Ocampo, Manuel S.; Caicedo, Bernardo

2009-06-01

Unbound compacted granular materials are commonly used in engineering structures as layers in road pavements, railroad beds, highway embankments, and foundations. These structures are generally subjected to dynamic loading by construction operations, traffic and wheel loads. These repeated or cyclic loads cause abrasion and crushing of the granular materials. Abrasion changes a particle's shape, and crushing divides the particle into a mixture of many small particles of varying sizes. Particle breakage is important because the mechanical and hydraulic properties of these materials depend upon their grain size distribution. Therefore, it is important to evaluate the evolution of the grain size distribution of these materials. In this paper an analytical model for unbound granular materials is proposed in order to evaluate particle crushing of gravels and soils subjected to cyclic loads. The model is based on a Markov chain which describes the development of grading changes in the material as a function of stress levels. In the model proposed, each particle size is a state in the system, and the evolution of the material is the movement of particles from one state to another in n steps. Each step is a load cycle, and movement between states is possible with a transition probability. The crushing of particles depends on the mechanical properties of each grain and the packing density of the granular material. The transition probability was calculated using both the survival probability defined by Weibull and the compressible packing model developed by De Larrard. Material mechanical properties are considered using the Weibull probability theory. The size and shape of the grains, as well as the method of processing the packing density are considered using De Larrard's model. Results of the proposed analytical model show a good agreement with the experimental tests carried out using the gyratory compaction test.

Surface regulated arsenenes as Dirac materials: From density functional calculations

NASA Astrophysics Data System (ADS)

Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

2017-02-01

Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

Synthesis, characterization, properties, and applications of nanosized ferroelectric, ferromagnetic, or multiferroic materials

DOE PAGES

Dhak, Debasis; Hong, Seungbum; Das, Soma; ...

2015-01-01

Recently, there has been an enormous increase in research activity in the field of ferroelectrics and ferromagnetics especially in multiferroic materials which possess both ferroelectric and ferromagnetic properties simultaneously. However, the ferroelectric, ferromagnetic, and multiferroic properties should be further improved from the utilitarian and commercial viewpoints. Nanostructural materials are central to the evolution of future electronics and information technologies. Ferroelectrics and ferromagnetics have already been established as a dominant branch in electronics sector because of their diverse applications. The ongoing dimensional downscaling of materials to allow packing of increased numbers of components into integrated circuits provides the momentum for evolutionmore » of nanostructural devices. Nanoscaling of the above materials can result in a modification of their functionality. Furthermore, nanoscaling can be used to form high density arrays of nanodomain nanostructures, which is desirable for miniaturization of devices.« less

Non-flammable polyimide materials for aircraft and spacecraft applications

NASA Technical Reports Server (NTRS)

Gagliani, J.; Supkis, D. E.

1979-01-01

Recent developments in polyimide chemistry show promise for producing materials with very low flammability and a wide range of mechanical properties. Polyimide foams can be synthesized to provide fire safety without detectable formation of smoke or toxic byproducts below 204 C (400 F), thus avoiding an environment which is lethal to human habitation. This work has been and is currently being performed under development programs, the objective of which is to provide cost effective processes for producing thermally stable, polyimide flexible resilient foams, thermal-acoustical insulating materials, rigid low density foam panels, and high strength foam structures. The chemical and physical properties demonstrated by these materials represent a technological advancement in the art of thermally stable polyimide polymers which are expected to insure fire protection of structures and components used in air transportation and space exploration. Data compiled to date on thermal, physical and functional properties of these materials are presented.

The influence of partial replacement of hemp shives by expanded perlite on physical properties of hemp-lime composite

NASA Astrophysics Data System (ADS)

Brzyski, Przemysław; Widomski, Marcin

2017-07-01

The use of waste plants in building materials production is consistent with the principles of sustainable development, including waste management, CO2 balance, biodegradability of the material e.g. after building demolition. The porous structure of plant materials determines their usability as the insulation materials. An example of plant applicable in the construction industry is the industrial hemp. The shives are produced from the wooden core of the hemp stem as lightweight insulating filler in the composite based on lime binder. The discussed hemp-lime composite, due to the presence of lightweight, porous organic aggregates exhibits satisfactory thermal insulation properties and is used as filling and insulation of walls (as well as roofs and floors) in buildings of the wooden frame construction. The irregular shape of shives and their low density causes nonhomogenous compaction of composite and the formation of voids between the randomly arranged shives. In this paper the series of hemp-lime composites were tested. Apart from hemp shives, an additional aggregate - expanded perlite was used as a fine, lightweight, thermal insulating filler. Application of the additional aggregate was aimed to fill the voids between hemp shives and to investigate its influence on the physical properties of composite: apparent density, total porosity, water absorption and thermal conductivity.

Development of Functional Surfaces on High-Density Polyethylene (HDPE) via Gas-Assisted Etching (GAE) Using Focused Ion Beams.

PubMed

Sezen, Meltem; Bakan, Feray

2015-12-01

Irradiation damage, caused by the use of beams in electron and ion microscopes, leads to undesired physical/chemical material property changes or uncontrollable modification of structures. Particularly, soft matter such as polymers or biological materials is highly susceptible and very much prone to react on electron/ion beam irradiation. Nevertheless, it is possible to turn degradation-dependent physical/chemical changes from negative to positive use when materials are intentionally exposed to beams. Especially, controllable surface modification allows tuning of surface properties for targeted purposes and thus provides the use of ultimate materials and their systems at the micro/nanoscale for creating functional surfaces. In this work, XeF2 and I2 gases were used in the focused ion beam scanning electron microscope instrument in combination with gallium ion etching of high-density polyethylene surfaces with different beam currents and accordingly different gas exposure times resulting at the same ion dose to optimize and develop new polymer surface properties and to create functional polymer surfaces. Alterations in the surface morphologies and surface chemistry due to gas-assisted etching-based nanostructuring with various processing parameters were tracked using high-resolution SEM imaging, complementary energy-dispersive spectroscopic analyses, and atomic force microscopic investigations.

Nonequilibrium response of an electron-mediated charge density wave ordered material to a large dc electric field

NASA Astrophysics Data System (ADS)

Matveev, O. P.; Shvaika, A. M.; Devereaux, T. P.; Freericks, J. K.

2016-01-01

Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for the nonlinear response of an electron-mediated charge-density-wave-ordered material. We examine both the dc current and the order parameter of the conduction electrons as the ordered system is driven by the electric field. Although the formalism we develop applies to all models, for concreteness, we examine the charge-density-wave phase of the Falicov-Kimball model, which displays a number of anomalous behaviors including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field.

Self-Consistent Physical Properties of Carbon Nanotubes in Composite Materials

NASA Technical Reports Server (NTRS)

Pipes, R. B.; Frankland, S. J. V.; Hubert, P.; Saether, E.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

A set of relationships is developed for selected physical properties of single-walled carbon nanotubes (SWCN) and their hexagonal arrays as a function of nanotube size in terms of the chiral vector integer pair, (n,m). Properties include density, principal Young's modulus, and specific Young's modulus. Relationships between weight fraction and volume fraction of SWCN and their arrays are developed for polymeric mixtures.

Symmetric supercapacitors using urea-modified lignin derived N-doped porous carbon as electrode materials in liquid and solid electrolytes

NASA Astrophysics Data System (ADS)

Wang, Keliang; Xu, Ming; Gu, Yan; Gu, Zhengrong; Fan, Qi Hua

2016-11-01

N-doped porous carbon materials derived from urea-modified lignin were prepared via efficient KOH activation under carbonization. The synthesized N-doped carbon materials, which displayed a well-developed porous morphology with high specific surface area of 3130 m2 g-1, were used as electrode materials in symmetric supercapacitors with aqueous and solid electrolytes. In consistent with the observed physical structures and properties, the supercapacitors exhibited specific capacitances of 273 and 306 F g-1, small resistances of 2.6 and 7.7 Ω, stable charge/discharge at different current densities for over 5000 cycles and comparable energy and power density in 6 mol L-1 KOH liquid and KOH-PVA solid electrolytes, respectively.

Brief Report: HIV Infection Is Associated With Worse Bone Material Properties, Independently of Bone Mineral Density.

PubMed

Güerri-Fernández, Robert; Molina, Daniel; Villar-García, Judit; Prieto-Alhambra, Daniel; Mellibovsky, Leonardo; Nogués, Xavier; González-Mena, Alicia; Guelar, Ana; Trenchs-Rodríguez, Marta; Herrera-Fernández, Sabina; Horcajada, Juan Pablo; Díez-Pérez, Adolfo; Knobel, Hernando

2016-07-01

Low bone mineral density (BMD) in HIV-infected individuals has been documented in an increasing number of studies. However, it is not clear whether it is the infection itself or the treatment that causes bone impairment. Microindentation measures bone material strength (Bone Material Strength index) directly. We recruited 85 patients, 50 infected with HIV and 35 controls. Median Bone Material Strength index was 84.5 (interquartile range 83-87) in HIV-infected patients and 90 (88.5-93) in controls (P < 0.001). No significant differences in BMD between cases and controls at any of the sites examined (total hip, femoral neck, and lumbar spine). HIV infection is associated with bone damage, independently of BMD.

Topology and layout optimization of discrete and continuum structures

NASA Technical Reports Server (NTRS)

Bendsoe, Martin P.; Kikuchi, Noboru

1993-01-01

The basic features of the ground structure method for truss structure an continuum problems are described. Problems with a large number of potential structural elements are considered using the compliance of the structure as the objective function. The design problem is the minimization of compliance for a given structural weight, and the design variables for truss problems are the cross-sectional areas of the individual truss members, while for continuum problems they are the variable densities of material in each of the elements of the FEM discretization. It is shown how homogenization theory can be applied to provide a relation between material density and the effective material properties of a periodic medium with a known microstructure of material and voids.

Effect of Sintering Temperature to Physical, Magnetic Properties and Crystal Structure on Permanent Magnet BaFe12O19 Prepared From Mill Scale

NASA Astrophysics Data System (ADS)

Ramlan; Muljadi; Sardjono, Priyo; Gulo, Fakhili; Setiabudidaya, Dedi

2017-07-01

Permanent magnet of Barium hexa Ferrite with formula BaFe12O19 has been made by metallurgy powder method from raw materials : Barium carbonate (BaCO3 E-merck) and Iron Oxide (Fe2O3 from mill scale). Both of raw materials have been mixed with stoichiometry composition by using a ball mill for 24 hours. The fine powder obtained from milling process was formed by using a hydraulic press at pressure 50 MPa and continued with sintering process. The sintering temperature was varied : 1150°C, 1200°C, 1250°C and 1300°C with holding time for 1 hour. The sintered samples were characterized such as : physical properties (bulk density, porosity and shrinkage), magnetic properties (flux density, remanence, coercivity and magnetic saturation) by using VSM and crystal structure by using XRD. According characterization results show that the crystal structure of BaFe12O19 does not change after sintering process, but the grain size tends to increase. The optimum condition is achieved at temperature 1250°C, and at this condition, the sample has characterization such as : bulk density = 4.35 g/cm3, porosity = 1.03% and firing shrinkage = 11.63%, flux density = 681.1 Gauss, remanence (σr) = 20.78 emu/g, coercivity (Hc) = 2058 Oe and magnetic saturation (σs) 45.16 emu/g.

Improved actuation strain of PDMS-based DEA materials chemically modified with softening agents

NASA Astrophysics Data System (ADS)

Biedermann, Miriam; Blümke, Martin; Wegener, Michael; Krüger, Hartmut

2015-04-01

Dielectric elastomer actuators (DEAs) are smart materials that gained much in interest particularly in recent years. One active field of research is the improvement of their properties by modification of their structural framework. The object of this work is to improve the actuation properties of polydimethylsiloxane (PDMS)-based DEAs by covalent incorporation of mono-vinyl-terminated low-molecular PDMS chains into the PDMS network. These low-molecular units act as a kind of softener within the PDMS network. The loose chain ends interfere with the network formation and lower the network's density. PDMS films with up to 50wt% of low-molecular PDMS additives were manufactured and the chemical, mechanical, electrical, and electromechanical properties of these novel materials were investigated.

Practical Application of Sheet Lead for Sound Barriers.

ERIC Educational Resources Information Center

Lead Industries Association, New York, NY.

Techniques for improving sound barriers through the use of lead sheeting are described. To achieve an ideal sound barrier a material should consist of the following properties--(1) high density, (2) freedom from stiffness, (3) good damping capacity, and (4) integrity as a non-permeable membrane. Lead combines these desired properties to a greater…

Negative-pressure polymorphs made by heterostructural alloying

PubMed Central

Perkins, John D.

2018-01-01

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material’s structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures—a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixing two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2× to 4× lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. This example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties—materials that are otherwise nearly impossible to make. PMID:29725620

Carbon-doped Ge2Sb2Te5 phase change material: A candidate for high-density phase change memory application

NASA Astrophysics Data System (ADS)

Zhou, Xilin; Wu, Liangcai; Song, Zhitang; Rao, Feng; Zhu, Min; Peng, Cheng; Yao, Dongning; Song, Sannian; Liu, Bo; Feng, Songlin

2012-10-01

Carbon-doped Ge2Sb2Te5 material is proposed for high-density phase-change memories. The carbon doping effects on electrical and structural properties of Ge2Sb2Te5 are studied by in situ resistance and x-ray diffraction measurements as well as optical spectroscopy. C atoms are found to significantly enhance the thermal stability of amorphous Ge2Sb2Te5 by increasing the degree of disorder of the amorphous phase. The reversible electrical switching capability of the phase-change memory cells is improved in terms of power consumption with carbon addition. The endurance of ˜2.1 × 104 cycles suggests that C-doped Ge2Sb2Te5 film will be a potential phase-change material for high-density storage application.

Study for material analogs of FeSb2: Material design for thermoelectric materials

NASA Astrophysics Data System (ADS)

Kang, Chang-Jong; Kotliar, Gabriel

2018-03-01

Using the ab initio evolutionary algorithm (implemented in uspex) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric FeSb2. We utilize the density functional theory and the Gutzwiller method to check the energetics. We find that FeSbAs can be made thermodynamically stable above ˜30 GPa. We investigate the electronic structure and thermoelectric properties of FeSbAs based on the density functional theory and compare with those of FeSb2. Above 50 K, FeSbAs has higher Seebeck coefficients than FeSb2. Upon doping, the figure of merit becomes larger for FeSbAs than for FeSb2. Another material analog FeSbP, was also investigated, and found thermodynamically unstable even at very high pressure. Regarding FeSb2 as a member of a family of compounds (FeSb2, FeSbAs, and FeSbP) we elucidate what are the chemical handles that control the gaps in this series. We also investigate solubility (As or P for Sb in FeSb2) we found As to be more soluble. Finally, we study a two-band model for thermoelectric properties and find that the temperature dependent chemical potential and the presence of the ionized impurities are important to explain the extremum in the Seebeck coefficient exhibited in experiments for FeSb2.

Study for material analogs of FeSb 2 : Material design for thermoelectric materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Chang-Jong; Kotliar, Gabriel

Using the ab initio evolutionary algorithm (implemented in uspex) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric FeSb 2. We utilize the density functional theory and the Gutzwiller method to check the energetics. We find that FeSbAs can be made thermodynamically stable above ~ 30 GPa. We investigate the electronic structure and thermoelectric properties of FeSbAs based on the density functional theory and compare with those of FeSb 2. Above 50 K, FeSbAs has higher Seebeck coefficients than FeSb 2. Upon doping, the figure ofmore » merit becomes larger for FeSbAs than for FeSb 2. Another material analog FeSbP, was also investigated, and found thermodynamically unstable even at very high pressure. Regarding FeSb 2 as a member of a family of compounds (FeSb 2, FeSbAs, and FeSbP) we elucidate what are the chemical handles that control the gaps in this series. Here, we also investigate solubility (As or P for Sb in FeSb 2) we found As to be more soluble. Finally, we study a two-band model for thermoelectric properties and find that the temperature dependent chemical potential and the presence of the ionized impurities are important to explain the extremum in the Seebeck coefficient exhibited in experiments for FeSb 2.« less

Study for material analogs of FeSb 2 : Material design for thermoelectric materials

DOE PAGES

Kang, Chang-Jong; Kotliar, Gabriel

2018-03-16

Using the ab initio evolutionary algorithm (implemented in uspex) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric FeSb 2. We utilize the density functional theory and the Gutzwiller method to check the energetics. We find that FeSbAs can be made thermodynamically stable above ~ 30 GPa. We investigate the electronic structure and thermoelectric properties of FeSbAs based on the density functional theory and compare with those of FeSb 2. Above 50 K, FeSbAs has higher Seebeck coefficients than FeSb 2. Upon doping, the figure ofmore » merit becomes larger for FeSbAs than for FeSb 2. Another material analog FeSbP, was also investigated, and found thermodynamically unstable even at very high pressure. Regarding FeSb 2 as a member of a family of compounds (FeSb 2, FeSbAs, and FeSbP) we elucidate what are the chemical handles that control the gaps in this series. Here, we also investigate solubility (As or P for Sb in FeSb 2) we found As to be more soluble. Finally, we study a two-band model for thermoelectric properties and find that the temperature dependent chemical potential and the presence of the ionized impurities are important to explain the extremum in the Seebeck coefficient exhibited in experiments for FeSb 2.« less

High energy density capacitors for low cost applications

NASA Astrophysics Data System (ADS)

Iyore, Omokhodion David

Polyvinylidene fluoride (PVDF) and its copolymers with trifluoroethylene, hexafluoropropylene and chlorotrifluoroethylene are the most widely investigated ferroelectric polymers, due to their relatively high electromechanical properties and potential to achieve high energy density. [Bauer, 2010; Zhou et al., 2009] The research community has focused primarily on melt pressed or extruded films of PVDF-based polymers to obtain the highest performance with energy density up to 25 Jcm-3. [Zhou et al., 2009] Solution processing offers an inexpensive, low temperature alternative, which is also easily integrated with flexible electronics. This dissertation focuses on the fabrication of solution-based polyvinylidene fluoride-hexafluoropropylene metal-insulator-metal capacitors on flexible substrates using a photolithographic process. Capacitors were optimized for maximum energy density, high dielectric strength and low leakage current density. It is demonstrated that with the right choice of solvent, electrodes, spin-casting and annealing conditions, high energy density thin film capacitors can be fabricated repeatably and reproducibly. The high electric field dielectric constants were measured and the reliabilities of the polymer capacitors were also evaluated via time-zero breakdown and time-dependent breakdown techniques. Chapter 1 develops the motivation for this work and provides a theoretical overview of dielectric materials, polarization, leakage current and dielectric breakdown. Chapter 2 is a literature review of polymer-based high energy density dielectrics and covers ferroelectric polymers, highlighting PVDF and some of its derivatives. Chapter 3 summarizes some preliminary experimental work and presents materials and electrical characterization that support the rationale for materials selection and process development. Chapter 4 discusses the fabrication of solution-processed PVDF-HFP and modification of its properties by photo-crosslinking. It is followed by a comparison of the structural, chemical and electrical properties of the neat and crosslinked films. Chapter 5 investigates the reliability and lifetime of PVDF-HFP thin films via time-zero and time-dependent dielectric breakdown. A power law relationship between the breakdown strength and characteristic breakdown time was determined, allowing extrapolation of lifetime at a desired operating voltage. The dissertation concludes with a summary and project outlook in chapter 7.

Microstructural development under irradiation in European ODS ferritic/martensitic steels

NASA Astrophysics Data System (ADS)

Schäublin, R.; Ramar, A.; Baluc, N.; de Castro, V.; Monge, M. A.; Leguey, T.; Schmid, N.; Bonjour, C.

2006-06-01

Oxide dispersion strengthened steels based on the ferritic/martensitic steel EUROFER97 are promising candidates for a fusion reactor because of their improved high temperature mechanical properties and their potential higher radiation resistance relative to the base material. Several EUROFER97 based ODS F/M steels are investigated in this study. There are the Plansee ODS steels containing 0.3 wt% yttria, and the CRPP ODS steels, whose production route is described in detail. The reinforcing particles represent 0.3-0.5% weight and are composed of yttria. The effect of 0.3 wt% Ti addition is studied. ODS steel samples have been irradiated with 590 MeV protons to 0.3 and 1.0 dpa at room temperature and 350 °C. Microstructure is investigated by transmission electron microscopy and mechanical properties are assessed by tensile and Charpy tests. While the Plansee ODS presents a ferritic structure, the CRPP ODS material presents a tempered martensitic microstructure and a uniform distribution of the yttria particles. Both materials provide a yield stress higher than the base material, but with reduced elongation and brittle behaviour. Ti additions improve elongation at high temperatures. After irradiation, mechanical properties of the material are only slightly altered with an increase in the yield strength, but without significant decrease in the total elongation, relative to the base material. Samples irradiated at room temperature present radiation induced defects in the form of blacks dots with a size range from 2 to 3 nm, while after irradiation at 350 °C irradiation induced a0<1 0 0>{1 0 0} dislocation loops are clearly visible along with nanocavities. The dispersed yttria particles with an average size of 6-8 nm are found to be stable for all irradiation conditions. The density of the defects and the dispersoid are measured and found to be about 2.3 × 10 22 m -3 and 6.2 × 10 22 m -3, respectively. The weak impact of irradiation on mechanical properties of ODS F/M steel is thus explained by a lower density of irradiation induced defects relative to the density of reinforcing particles.

Improvement of reusable surface insulation material

NASA Technical Reports Server (NTRS)

1972-01-01

The results are presented of a program to improve the reusable surface insulation (RSI) system through the improvement of the LI-1500 material properties and the simplification of the RSI system. The improvements made include: 2500 F-capability RSI systems, water-impervious surface coatings, establishment of a high-emittance coating constituent, development of a secondary water-reduction system, and achievement of a lower density (9 pcf) RSI material.

Computational evidence for stable inorganic fullerene-like structures of ceramic and semiconductor materials

NASA Astrophysics Data System (ADS)

Chang, Ch; Patzer, A. B. C.; Sedlmayr, E.; Steinke, T.; Sülzle, D.

2001-12-01

Theoretical electronic structure techniques have become an indispensible and powerful means for predicting molecular properties and designing new materials. Based on a density functional approach and guided by geometric considerations we provide evidence for some specific inorganic fullerene-like cage molecules of ceramic and semiconductor materials which exhibit high energetic stability and point group symmetry as well as nearly perfect spherical shape.

Computational Modeling of Sinkage of Objects into Porous Bed under Cyclic Loading

NASA Astrophysics Data System (ADS)

Sheikh, B.; Qiu, T.; Liu, X.

2017-12-01

This work is a companion of another abstract submitted to this session on the computational modeling for the prediction of underwater munitions. In the other abstract, the focus is the hydrodynamics and sediment transport. In this work, the focus is on the geotechnical aspect and granular material behavior when the munitions interact with the porous bed. The final goal of the project is to create and utilize a comprehensive modeling framework, which integrates the flow and granular material models, to simulate and investigate the motion of the munitions. In this work, we present the computational modeling of one important process: the sinkage of rigid-body objects into porous bed under cyclic loading. To model the large deformation of granular bed materials around sinking objects under cyclic loading, a rate-independent elasto-plastic constitutive model is implemented into a Smoothed Particle Hydrodynamics (SPH) model. The effect of loading conditions (e.g., amplitude and frequency of shaking), object properties (e.g., geometry and density), and granular bed material properties (e.g., density) on object singkage is discussed.

Thermophysical Property Models for Lunar Regolith

NASA Technical Reports Server (NTRS)

Schreiner, Samuel S.; Dominguez, Jesus A.; Sibille, Laurent; Hoffman, Jeffrey A.

2015-01-01

We present a set of models for a wide range of lunar regolith material properties. Data from the literature are t with regression models for the following regolith properties: composition, density, specific heat, thermal conductivity, electrical conductivity, optical absorption length, and latent heat of melting/fusion. These models contain both temperature and composition dependencies so that they can be tailored for a range of applications. These models can enable more consistent, informed analysis and design of lunar regolith processing hardware. Furthermore, these models can be utilized to further inform lunar geological simulations. In addition to regression models for each material property, the raw data is also presented to allow for further interpretation and fitting as necessary.

Corrigendum to "Preliminary assessment of accident-tolerant fuels on LWR performance during normal operation and under DB and BDB accident conditions" [J. Nucl. Mater. 448 (2014) 520-533

NASA Astrophysics Data System (ADS)

Ott, L. J.; Robb, K. R.; Wang, D.

2015-06-01

In Section 5.2, certain material properties for "FeCrAl oxide" were not modeled based on "stainless steel oxide" as indicated in the text. Instead, the "FeCrAl oxide" material properties were modeled using the default properties in MELCOR for "zirconium oxide". The properties affected are the FeCrAl oxide density, specific heat, enthalpy, thermal conductivity, melting point, and latent heat of fusion. Table 5.1 and Figs. 5.1a-d from Section 5.2 have been corrected below. As discussed below, the overall conclusions of the paper remain unchanged.

Influence of mesh density, cortical thickness and material properties on human rib fracture prediction.

PubMed

Li, Zuoping; Kindig, Matthew W; Subit, Damien; Kent, Richard W

2010-11-01

The purpose of this paper was to investigate the sensitivity of the structural responses and bone fractures of the ribs to mesh density, cortical thickness, and material properties so as to provide guidelines for the development of finite element (FE) thorax models used in impact biomechanics. Subject-specific FE models of the second, fourth, sixth and tenth ribs were developed to reproduce dynamic failure experiments. Sensitivity studies were then conducted to quantify the effects of variations in mesh density, cortical thickness, and material parameters on the model-predicted reaction force-displacement relationship, cortical strains, and bone fracture locations for all four ribs. Overall, it was demonstrated that rib FE models consisting of 2000-3000 trabecular hexahedral elements (weighted element length 2-3mm) and associated quadrilateral cortical shell elements with variable thickness more closely predicted the rib structural responses and bone fracture force-failure displacement relationships observed in the experiments (except the fracture locations), compared to models with constant cortical thickness. Further increases in mesh density increased computational cost but did not markedly improve model predictions. A ±30% change in the major material parameters of cortical bone lead to a -16.7 to 33.3% change in fracture displacement and -22.5 to +19.1% change in the fracture force. The results in this study suggest that human rib structural responses can be modeled in an accurate and computationally efficient way using (a) a coarse mesh of 2000-3000 solid elements, (b) cortical shells elements with variable thickness distribution and (c) a rate-dependent elastic-plastic material model. Copyright © 2010 IPEM. Published by Elsevier Ltd. All rights reserved.

Pulse Power Capability Of High Energy Density Capacitors Based on a New Dielectric Material

NASA Technical Reports Server (NTRS)

Winsor, Paul; Scholz, Tim; Hudis, Martin; Slenes, Kirk M.

1999-01-01

A new dielectric composite consisting of a polymer coated onto a high-density metallized Kraft has been developed for application in high energy density pulse power capacitors. The polymer coating is custom formulated for high dielectric constant and strength with minimum dielectric losses. The composite can be wound and processed using conventional wound film capacitor manufacturing equipment. This new system has the potential to achieve 2 to 3 J/cu cm whole capacitor energy density at voltage levels above 3.0 kV, and can maintain its mechanical properties to temperatures above 150 C. The technical and manufacturing development of the composite material and fabrication into capacitors are summarized in this paper. Energy discharge testing, including capacitance and charge-discharge efficiency at normal and elevated temperatures, as well as DC life testing were performed on capacitors manufactured using this material. TPL (Albuquerque, NM) has developed the material and Aerovox (New Bedford, MA) has used the material to build and test actual capacitors. The results of the testing will focus on pulse power applications specifically those found in electro-magnetic armor and guns, high power microwave sources and defibrillators.

The mechanics and design of a lightweight three-dimensional graphene assembly

PubMed Central

Qin, Zhao; Jung, Gang Seob; Kang, Min Jeong; Buehler, Markus J.

2017-01-01

Recent advances in three-dimensional (3D) graphene assembly have shown how we can make solid porous materials that are lighter than air. It is plausible that these solid materials can be mechanically strong enough for applications under extreme conditions, such as being a substitute for helium in filling up an unpowered flight balloon. However, knowledge of the elastic modulus and strength of the porous graphene assembly as functions of its structure has not been available, preventing evaluation of its feasibility. We combine bottom-up computational modeling with experiments based on 3D-printed models to investigate the mechanics of porous 3D graphene materials, resulting in new designs of carbon materials. Our study reveals that although the 3D graphene assembly has an exceptionally high strength at relatively high density (given the fact that it has a density of 4.6% that of mild steel and is 10 times as strong as mild steel), its mechanical properties decrease with density much faster than those of polymer foams. Our results provide critical densities below which the 3D graphene assembly starts to lose its mechanical advantage over most polymeric cellular materials. PMID:28070559

Strain Rate Dependency of Bronze Metal Matrix Composite Mechanical Properties as a Function of Casting Technique

NASA Astrophysics Data System (ADS)

Brown, Lloyd; Joyce, Peter; Radice, Joshua; Gregorian, Dro; Gobble, Michael

2012-07-01

Strain rate dependency of mechanical properties of tungsten carbide (WC)-filled bronze castings fabricated by centrifugal and sedimentation-casting techniques are examined, in this study. Both casting techniques are an attempt to produce a functionally graded material with high wear resistance at a chosen surface. Potential applications of such materials include shaft bushings, electrical contact surfaces, and brake rotors. Knowledge of strain rate-dependent mechanical properties is recommended for predicting component response due to dynamic loading or impact events. A brief overview of the casting techniques for the materials considered in this study is followed by an explanation of the test matrix and testing techniques. Hardness testing, density measurement, and determination of the volume fraction of WC particles are performed throughout the castings using both image analysis and optical microscopy. The effects of particle filling on mechanical properties are first evaluated through a microhardness survey of the castings. The volume fraction of WC particles is validated using a thorough density survey and a rule-of-mixtures model. Split Hopkinson Pressure Bar (SHPB) testing of various volume fraction specimens is conducted to determine strain dependence of mechanical properties and to compare the process-property relationships between the two casting techniques. The baseline performances of C95400 bronze are provided for comparison. The results show that the addition of WC particles improves microhardness significantly for the centrifugally cast specimens, and, to a lesser extent, in the sedimentation-cast specimens, largely because the WC particles are more concentrated as a result of the centrifugal-casting process. Both metal matrix composites (MMCs) demonstrate strain rate dependency, with sedimentation casting having a greater, but variable, effects on material response. This difference is attributed to legacy effects from the casting process, namely, porosity and localized WC particle grouping.

Glasses and Liquids Low on the Energy Landscape Prepared by Physical Vapor Deposition

NASA Astrophysics Data System (ADS)

Dalal, Shakeel; Fakhraai, Zahra; Ediger, Mark

2014-03-01

The lower portions of the potential energy landscape for glass-forming materials such as polymers and small molecules were historically inaccessible by experiments. Physical vapor deposition is uniquely able to prepare materials in this portion of the energy landscape, with the properties of the deposited material primarily modulated by the substrate temperature. Here we report on high-throughput experiments which utilize a temperature gradient stage to enable rapid screening of vapor-deposited organic glasses. Using ellipsometry, we characterize a 100 K range of substrate temperatures in a single experiment, allowing us to rapidly determine the density, kinetic stability, fictive temperature and molecular orientation of these glasses. Their properties fall into three temperature regimes. At substrate temperatures as low as 0.97Tg, we prepare materials which are equivalent to the supercooled liquid produced by cooling the melt. Below 0.9Tg (1.16TK) the properties of materials are kinetically controlled and highly tunable. At intermediate substrate temperatures we are able to produce materials whose bulk properties match those expected for the equilibrium supercooled liquid, down to 1.16TK, but are structurally anisotropic.

Bioink properties before, during and after 3D bioprinting.

PubMed

Hölzl, Katja; Lin, Shengmao; Tytgat, Liesbeth; Van Vlierberghe, Sandra; Gu, Linxia; Ovsianikov, Aleksandr

2016-09-23

Bioprinting is a process based on additive manufacturing from materials containing living cells. These materials, often referred to as bioink, are based on cytocompatible hydrogel precursor formulations, which gel in a manner compatible with different bioprinting approaches. The bioink properties before, during and after gelation are essential for its printability, comprising such features as achievable structural resolution, shape fidelity and cell survival. However, it is the final properties of the matured bioprinted tissue construct that are crucial for the end application. During tissue formation these properties are influenced by the amount of cells present in the construct, their proliferation, migration and interaction with the material. A calibrated computational framework is able to predict the tissue development and maturation and to optimize the bioprinting input parameters such as the starting material, the initial cell loading and the construct geometry. In this contribution relevant bioink properties are reviewed and discussed on the example of most popular bioprinting approaches. The effect of cells on hydrogel processing and vice versa is highlighted. Furthermore, numerical approaches were reviewed and implemented for depicting the cellular mechanics within the hydrogel as well as for prediction of mechanical properties to achieve the desired hydrogel construct considering cell density, distribution and material-cell interaction.

Cellular Magnesium Matrix Foam Composites for Mechanical Damping Applications

NASA Astrophysics Data System (ADS)

Shunmugasamy, Vasanth Chakravarthy; Mansoor, Bilal; Gupta, Nikhil

2016-01-01

The damping characteristics of metal alloys and metal matrix composites are relevant to the automotive, aerospace, and marine structures. Use of lightweight materials can help in increasing payload capacity and in decreasing fuel consumption. Lightweight composite materials possessing high damping capabilities that can be designed as structural members can greatly benefit in addressing these needs. In this context, the damping properties of lightweight metals such as aluminum and magnesium and their respective composites have been studied in the existing literature. This review focuses on analyzing the damping properties of aluminum and magnesium alloys and their cellular composites. The damping properties of various lightweight alloys and composites are compared on the basis of their density to understand the potential for weight saving in structural applications. Magnesium alloys are observed to possess better damping properties in comparison to aluminum. However, aluminum matrix syntactic foams reinforced with silicon carbide hollow particles possess a damping capacity and density comparable to magnesium alloy. By using the data presented in the study, composites with specific compositions and properties can be selected for a given application. In addition, the comparison of the results helps in identifying the areas where attention needs to be focused to address the future needs.

GaAs, AlAs, and AlxGa1-xAs: Material parameters for use in research and device applications

NASA Astrophysics Data System (ADS)

Adachi, Sadao

1985-08-01

The AlxGa1-xAs/GaAs heterostructure system is potentially useful material for high-speed digital, high-frequency microwave, and electro-optic device applications. Even though the basic AlxGa1-xAs/GaAs heterostructure concepts are understood at this time, some practical device parameters in this system have been hampered by a lack of definite knowledge of many material parameters. Recently, Blakemore has presented numerical and graphical information about many of the physical and electronic properties of GaAs [J. S. Blakemore, J. Appl. Phys. 53, R123 (1982)]. The purpose of this review is (i) to obtain and clarify all the various material parameters of AlxGa1-xAs alloy from a systematic point of view, and (ii) to present key properties of the material parameters for a variety of research works and device applications. A complete set of material parameters are considered in this review for GaAs, AlAs, and AlxGa1-xAs alloys. The model used is based on an interpolation scheme and, therefore, necessitates known values of the parameters for the related binaries (GaAs and AlAs). The material parameters and properties considered in the present review can be classified into sixteen groups: (1) lattice constant and crystal density, (2) melting point, (3) thermal expansion coefficient, (4) lattice dynamic properties, (5) lattice thermal properties, (6) electronic-band structure, (7) external perturbation effects on the band-gap energy, (8) effective mass, (9) deformation potential, (10) static and high-frequency dielectric constants, (11) magnetic susceptibility, (12) piezoelectric constant, (13) Fröhlich coupling parameter, (14) electron transport properties, (15) optical properties, and (16) photoelastic properties. Of particular interest is the deviation of material parameters from linearity with respect to the AlAs mole fraction x. Some material parameters, such as lattice constant, crystal density, thermal expansion coefficient, dielectric constant, and elastic constant, obey Vegard's rule well. Other parameters, e.g., electronic-band energy, lattice vibration (phonon) energy, Debye temperature, and impurity ionization energy, exhibit quadratic dependence upon the AlAs mole fraction. However, some kinds of the material parameters, e.g., lattice thermal conductivity, exhibit very strong nonlinearity with respect to x, which arises from the effects of alloy disorder. It is found that the present model provides generally acceptable parameters in good agreement with the existing experimental data. A detailed discussion is also given of the acceptability of such interpolated parameters from an aspect of solid-state physics. Key properties of the material parameters for use in research work and a variety of AlxGa1-xAs/GaAs device applications are also discussed in detail.

Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations

PubMed Central

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Abstract Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure–property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure–property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure–property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials. PMID:28458737

David Adler Lectureship Award: n-point Correlation Functions in Heterogeneous Materials.

NASA Astrophysics Data System (ADS)

Torquato, Salvatore

2009-03-01

The determination of the bulk transport, electromagnetic, mechanical, and optical properties of heterogeneous materials has a long and venerable history, attracting the attention of some of the luminaries of science, including Maxwell, Lord Rayleigh, and Einstein. The bulk properties can be shown to depend rigorously upon infinite sets of various n-point correlation functions. Many different types of correlation functions arise, depending on the physics of the problem. A unified approach to characterize the microstructure and bulk properties of a large class of disordered materials is developed [S. Torquato, Random Heterogeneous Materials: Microstructure and Macroscopic Properties (Springer-Verlag, New York, 2002)]. This is accomplished via a canonical n-point function Hn from which one can derive exact analytical expressions for any microstructural function of interest. This microstructural information can then be used to estimate accurately the bulk properties of the material. Unlike homogeneous materials, seemingly different bulk properties (e.g., transport and mechanical properties) of a heterogeneous material can be linked to one another because of the common microstructure that they share. Such cross-property relations can be used to estimate one property given a measurement of another. A recently identified decorrelation principle, roughly speaking, refers to the phenomenon that unconstrained correlations that exist in low-dimensional disordered materials vanish as the space dimension becomes large. Among other results, this implies that in sufficiently high dimensions the densest spheres packings may be disordered (rather than ordered) [S. Torquato and F. H. Stillinger, ``New Conjectural Lower Bounds on the Optimal Density of Sphere Packings," Experimental Mathematics, 15, 307 (2006)].

Visualization of electronic density

DOE PAGES

Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

2015-04-22

An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

NASA Astrophysics Data System (ADS)

Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.

2016-04-01

Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.

A review on ab initio studies of static, transport, and optical properties of polystyrene under extreme conditions for inertial confinement fusion applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, L. A.; Boehly, T. R.; Ding, Y. H.

Polystyrene (CH), commonly known as “plastic,” has been one of the widely used ablator materials for capsule designs in inertial confinement fusion (ICF). Knowing its precise properties under high-energy-density conditions is crucial to understanding and designing ICF implosions through radiation–hydrodynamic simulations. For this purpose, systematic ab initio studies on the static, transport, and optical properties of CH, in a wide range of density and temperature conditions (ρ= 0.1 to 100 g/cm 3 and T = 10 3 to 4 × 10 6K), have been conducted using quantum molecular dynamics (QMD) simulations based on the density functional theory. We have builtmore » several wide-ranging, self-consistent material-properties tables for CH, such as the first-principles equation of state (FPEOS), the QMD-based thermal conductivity (Κ QMD) and ionization, and the first-principles opacity table (FPOT). This paper is devoted to providing a review on (1) what results were obtained from these systematic ab initio studies; (2) how these self-consistent results were compared with both traditional plasma-physics models and available experiments; and (3) how these first-principles–based properties of polystyrene affect the predictions of ICF target performance, through both 1-D and 2-D radiation–hydrodynamic simulations. In the warm dense regime, our ab initio results, which can significantly differ from predictions of traditional plasma-physics models, compared favorably with experiments. When incorporated into hydrocodes for ICF simulations, these first-principles material properties of CH have produced significant differences over traditional models in predicting 1-D/2-D target performance of ICF implosions on OMEGA and direct-drive–ignition designs for the National Ignition Facility. Lastly, we will discuss the implications of these studies on the current small-margin ICF target designs using a CH ablator.« less

A review on ab initio studies of static, transport, and optical properties of polystyrene under extreme conditions for inertial confinement fusion applications

DOE PAGES

Collins, L. A.; Boehly, T. R.; Ding, Y. H.; ...

2018-03-23

Polystyrene (CH), commonly known as “plastic,” has been one of the widely used ablator materials for capsule designs in inertial confinement fusion (ICF). Knowing its precise properties under high-energy-density conditions is crucial to understanding and designing ICF implosions through radiation–hydrodynamic simulations. For this purpose, systematic ab initio studies on the static, transport, and optical properties of CH, in a wide range of density and temperature conditions (ρ= 0.1 to 100 g/cm 3 and T = 10 3 to 4 × 10 6K), have been conducted using quantum molecular dynamics (QMD) simulations based on the density functional theory. We have builtmore » several wide-ranging, self-consistent material-properties tables for CH, such as the first-principles equation of state (FPEOS), the QMD-based thermal conductivity (Κ QMD) and ionization, and the first-principles opacity table (FPOT). This paper is devoted to providing a review on (1) what results were obtained from these systematic ab initio studies; (2) how these self-consistent results were compared with both traditional plasma-physics models and available experiments; and (3) how these first-principles–based properties of polystyrene affect the predictions of ICF target performance, through both 1-D and 2-D radiation–hydrodynamic simulations. In the warm dense regime, our ab initio results, which can significantly differ from predictions of traditional plasma-physics models, compared favorably with experiments. When incorporated into hydrocodes for ICF simulations, these first-principles material properties of CH have produced significant differences over traditional models in predicting 1-D/2-D target performance of ICF implosions on OMEGA and direct-drive–ignition designs for the National Ignition Facility. Lastly, we will discuss the implications of these studies on the current small-margin ICF target designs using a CH ablator.« less

Inverse procedure for simultaneous evaluation of viscosity and density of Newtonian liquids from dispersion curves of Love waves

NASA Astrophysics Data System (ADS)

Kiełczyński, P.; Szalewski, M.; Balcerzak, A.

2014-07-01

Simultaneous determination of the viscosity and density of liquids is of great importance in the monitoring of technological processes in the chemical, petroleum, and pharmaceutical industry, as well as in geophysics. In this paper, the authors present the application of Love waves for simultaneous inverse determination of the viscosity and density of liquids. The inversion procedure is based on measurements of the dispersion curves of phase velocity and attenuation of ultrasonic Love waves. The direct problem of the Love wave propagation in a layered waveguide covered by a viscous liquid was formulated and solved. Love waves propagate in an elastic layered waveguide covered on its surface with a viscous (Newtonian) liquid. The inverse problem is formulated as an optimization problem with appropriately constructed objective function that depends on the material properties of an elastic waveguide of the Love wave, material parameters of a liquid (i.e., viscosity and density), and the experimental data. The results of numerical calculations show that Love waves can be efficiently applied to determine simultaneously the physical properties of liquids (i.e., viscosity and density). Sensors based on this method can be very attractive for industrial applications to monitor on-line the parameters (density and viscosity) of process liquid during the course of technological processes, e.g., in polymer industry.

Determination of tissue equivalent materials of a physical 8-year-old phantom for use in computed tomography

NASA Astrophysics Data System (ADS)

Akhlaghi, Parisa; Miri Hakimabad, Hashem; Rafat Motavalli, Laleh

2015-07-01

This paper reports on the methodology applied to select suitable tissue equivalent materials of an 8-year phantom for use in computed tomography (CT) examinations. To find the appropriate tissue substitutes, first physical properties (physical density, electronic density, effective atomic number, mass attenuation coefficient and CT number) of different materials were studied. Results showed that, the physical properties of water and polyurethane (as soft tissue), B-100 and polyvinyl chloride (PVC) (as bone) and polyurethane foam (as lung) agree more with those of original tissues. Then in the next step, the absorbed doses in the location of 25 thermoluminescent dosimeters (TLDs) as well as dose distribution in one slice of phantom were calculated for original and these proposed materials by Monte Carlo simulation at different tube voltages. The comparisons suggested that at tube voltages of 80 and 100 kVp using B-100 as bone, water as soft tissue and polyurethane foam as lung is suitable for dosimetric study in pediatric CT examinations. In addition, it was concluded that by considering just the mass attenuation coefficient of different materials, the appropriate tissue equivalent substitutes in each desired X-ray energy range could be found.

The Influence of Mesh Density on the Impact Response of a Shuttle Leading-Edge Panel Finite Element Simulation

NASA Technical Reports Server (NTRS)

Jackson, Karen E.; Fasanella, Edwin L.; Lyle, Karen H.; Spellman, Regina L.

2004-01-01

A study was performed to examine the influence of varying mesh density on an LS-DYNA simulation of a rectangular-shaped foam projectile impacting the space shuttle leading edge Panel 6. The shuttle leading-edge panels are fabricated of reinforced carbon-carbon (RCC) material. During the study, nine cases were executed with all possible combinations of coarse, baseline, and fine meshes of the foam and panel. For each simulation, the same material properties and impact conditions were specified and only the mesh density was varied. In the baseline model, the shell elements representing the RCC panel are approximately 0.2-in. on edge, whereas the foam elements are about 0.5-in. on edge. The element nominal edge-length for the baseline panel was halved to create a fine panel (0.1-in. edge length) mesh and doubled to create a coarse panel (0.4-in. edge length) mesh. In addition, the element nominal edge-length of the baseline foam projectile was halved (0.25-in. edge length) to create a fine foam mesh and doubled (1.0- in. edge length) to create a coarse foam mesh. The initial impact velocity of the foam was 775 ft/s. The simulations were executed in LS-DYNA version 960 for 6 ms of simulation time. Contour plots of resultant panel displacement and effective stress in the foam were compared at five discrete time intervals. Also, time-history responses of internal and kinetic energy of the panel, kinetic and hourglass energy of the foam, and resultant contact force were plotted to determine the influence of mesh density. As a final comparison, the model with a fine panel and fine foam mesh was executed with slightly different material properties for the RCC. For this model, the average degraded properties of the RCC were replaced with the maximum degraded properties. Similar comparisons of panel and foam responses were made for the average and maximum degraded models.

Development of a new generation of high-temperature composite materials

NASA Technical Reports Server (NTRS)

Brindley, Pamela K.

1987-01-01

There are ever-increasing demands to develop low-density materials that maintain high strength and stiffness properties at elevated temperatures. Such materials are essential if the requirements for advanced aircraft, space power generation, and space station plans are to be realized. Metal matrix composites and intermetallic matrix composites are currently being investigated at NASA Lewis for such applications because they offer potential increases in strength, stiffness, and use temperature at a lower density than the most advanced single-crystal superalloys presently available. Today's discussion centers around the intermetallic matrix composites proposed by Lewis for meeting advanced aeropropulsion requirements. The fabrication process currently being used at Lewis to produce intermetallic matrix composites will be reviewed, and the properties of one such composite, SiC/Ti3Al+Nb, will be presented. In addition, the direction of future research will be outlined, including plans for enhanced fabrication of aluminide composites by the arc spray technique and fiber development by the floating-zone process.

Granular flows in constrained geometries

NASA Astrophysics Data System (ADS)

Murthy, Tejas; Viswanathan, Koushik

Confined geometries are widespread in granular processing applications. The deformation and flow fields in such a geometry, with non-trivial boundary conditions, determine the resultant mechanical properties of the material (local porosity, density, residual stresses etc.). We present experimental studies of deformation and plastic flow of a prototypical granular medium in different nontrivial geometries- flat-punch compression, Couette-shear flow and a rigid body sliding past a granular half-space. These geometries represent simplified scaled-down versions of common industrial configurations such as compaction and dredging. The corresponding granular flows show a rich variety of flow features, representing the entire gamut of material types, from elastic solids (beam buckling) to fluids (vortex-formation, boundary layers) and even plastically deforming metals (dead material zone, pile-up). The effect of changing particle-level properties (e.g., shape, size, density) on the observed flows is also explicitly demonstrated. Non-smooth contact dynamics particle simulations are shown to reproduce some of the observed flow features quantitatively. These results showcase some central challenges facing continuum-scale constitutive theories for dynamic granular flows.

Emergence of charge density waves and a pseudogap in single-layer TiTe 2

DOE PAGES

Chen, P.; Pai, Woei Wu; Chan, Y. -H.; ...

2017-09-11

Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here in this paper we report a study of TiTe 2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe 2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermimore » level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe 2 , despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.« less

Development of a size reduction equation for woody biomass: The influence of branch wood properties on Rittinger's constant

DOE PAGES

Naimi, Ladan J.; Sokhansanj, Shahabaddine; Bi, Xiaotao; ...

2015-11-25

Size reduction is an essential but energy-intensive process for preparing biomass for conversion processes. Three well-known scaling equations (Bond, Kick, and Rittinger) are used to estimate energy input for grinding minerals and food particles. Previous studies have shown that the Rittinger equation has the best fit to predict energy input for grinding cellulosic biomass. In the Rittinger equation, Rittinger's constant (k R) is independent of the size of ground particles, yet we noted large variations in k R among similar particle size ranges. In this research, the dependence of k R on the physical structure and chemical composition of amore » number of woody materials was explored. Branches from two softwood species (Douglas fir and pine) and two hardwood species (aspen and poplar) were ground in a laboratory knife mill. The recorded data included power input, mass flow rate, and particle size before and after grinding. Nine material properties were determined: particle density, solid density (pycnometer and x-ray diffraction methods), microfibril angle, fiber coarseness, fiber length, and composition (lignin and cellulose glucan contents). The correlation matrix among the nine properties revealed high degrees of interdependence between properties. The k R value had the largest positive correlation (+0.60) with particle porosity across the species tested. As a result, particle density was strongly correlated with lignin content (0.85), microfibril angle (0.71), fiber length (0.87), and fiber coarseness (0.78). An empirical model relating k R to particle density was developed.« less

Development of a size reduction equation for woody biomass: The influence of branch wood properties on Rittinger's constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Naimi, Ladan J.; Sokhansanj, Shahabaddine; Bi, Xiaotao

Size reduction is an essential but energy-intensive process for preparing biomass for conversion processes. Three well-known scaling equations (Bond, Kick, and Rittinger) are used to estimate energy input for grinding minerals and food particles. Previous studies have shown that the Rittinger equation has the best fit to predict energy input for grinding cellulosic biomass. In the Rittinger equation, Rittinger's constant (k R) is independent of the size of ground particles, yet we noted large variations in k R among similar particle size ranges. In this research, the dependence of k R on the physical structure and chemical composition of amore » number of woody materials was explored. Branches from two softwood species (Douglas fir and pine) and two hardwood species (aspen and poplar) were ground in a laboratory knife mill. The recorded data included power input, mass flow rate, and particle size before and after grinding. Nine material properties were determined: particle density, solid density (pycnometer and x-ray diffraction methods), microfibril angle, fiber coarseness, fiber length, and composition (lignin and cellulose glucan contents). The correlation matrix among the nine properties revealed high degrees of interdependence between properties. The k R value had the largest positive correlation (+0.60) with particle porosity across the species tested. As a result, particle density was strongly correlated with lignin content (0.85), microfibril angle (0.71), fiber length (0.87), and fiber coarseness (0.78). An empirical model relating k R to particle density was developed.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, P.; Pai, Woei Wu; Chan, Y. -H.

Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here in this paper we report a study of TiTe 2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe 2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermimore » level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe 2 , despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.« less

Effect of silica nanoparticles on polyurethane foaming process and foam properties

NASA Astrophysics Data System (ADS)

Francés, A. B.; Navarro Bañón, M. V.

2014-08-01

Flexible polyurethane foams (FPUF) are commonly used as cushioning material in upholstered products made on several industrial sectors: furniture, automotive seating, bedding, etc. Polyurethane is a high molecular weight polymer based on the reaction between a hydroxyl group (polyol) and isocyanate. The density, flowability, compressive, tensile or shearing strength, the thermal and dimensional stability, combustibility, and other properties can be adjusted by the addition of several additives. Nanomaterials offer a wide range of possibilities to obtain nanocomposites with specific properties. The combination of FPUF with silica nanoparticles could develop nanocomposite materials with unique properties: improved mechanical and thermal properties, gas permeability, and fire retardancy. However, as silica particles are at least partially surface-terminated with Si-OH groups, it was suspected that the silica could interfere in the reaction of poyurethane formation.The objective of this study was to investigate the enhancement of thermal and mechanical properties of FPUF by the incorporation of different types of silica and determining the influence thereof during the foaming process. Flexible polyurethane foams with different loading mass fraction of silica nanoparticles (0-1% wt) and different types of silica (non treated and modified silica) were synthesized. PU/SiO2 nanocomposites were characterized by FTIR spectroscopy, TGA, and measurements of apparent density, resilience and determination of compression set. Addition of silica nanoparticles influences negatively in the density and compression set of the foams. However, resilience and thermal stability of the foams are improved. Silica nanoparticles do not affect to the chemical structure of the foams although they interfere in the blowing reaction.

Consideration of Conductive Motor Winding Materials at Room and Elevated Temperatures

NASA Technical Reports Server (NTRS)

de Groh, Henry C., III

2015-01-01

A brief history of conductive motor winding materials is presented, comparing various metal motor winding materials and their properties in terms of conductivity, density and cost. The proposed use of carbon nanotubes (CNTs) and composites incorporating CNTs is explored as a potential way to improve motor winding conductivity, density, and reduce motor size which are important to electric aircraft technology. The conductivity of pure Cu, a CNT yarn, and a dilute Cu-CNT composite was measured at room temperature and at several temperatures up to 340 C. The conductivity of the Cu-CNT composite was about 3 percent lower than pure copper's at all temperatures measured. The conductivity of the CNT yarn was about 200 times lower than copper's, however, the yarn's conductivity dropped less with increasing temperature compared to Cu. It is believed that the low conductivity of the yarn is due primarily to high interfacial resistances and the presence of CNTs with low, semiconductor like electrical properties (s-CNT). It is believed the conductivity of the CNT-Cu composite could be improved by not using s-CNT, and instead using only CNTs with high, metallic like electrical properties (m-CNT); and by increasing the vol% m-CNTs.

Properties of rigid polyurethane foams filled with glass microspheres

NASA Astrophysics Data System (ADS)

Yakushin, V.; Bel'kova, L.; Sevastyanova, I.

2012-11-01

The effect of hollow glass microspheres with a density of 125 kg/m3 on the properties of low-density (54-90 kg/m3) rigid polyurethane foams is investigated. The thermal expansion coefficient of the foams and their properties in tension and compression in relation to the content of the microspheres (0.5-5 wt.%) are determined. An increase in the characteristics of the material in compression in the foam rise direction with increasing content of filler is revealed. The limiting content of the microspheres above which the mechanical characteristics of the filled foams begin to decrease is found. The distribution of the microspheres in elements of the cellular structure of the polyurethane foams is examined.

Anomalous Annealing Response of Directed Energy Deposited Type 304L Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Smith, Thale R.; Sugar, Joshua D.; Schoenung, Julie M.; San Marchi, Chris

2018-03-01

Directed energy deposited (DED) and forged austenitic stainless steels possess dissimilar microstructures but can exhibit similar mechanical properties. In this study, annealing was used to evolve the microstructure of both conventional wrought and DED type 304L austenitic stainless steels, and significant differences were observed. In particular, the density of geometrically necessary dislocations and hardness were used to probe the evolution of the microstructure and properties. Forged type 304L exhibited the expected decrease in measured dislocation density and hardness as a function of annealing temperature. The more complex microstructure-property relationship observed in the DED type 304L material is attributed to compositional heterogeneities in the solidification microstructure.

Thermomechanical Formation–Structure–Property Relationships in Photopolymerized Copper-Catalyzed Azide–Alkyne (CuAAC) Networks

PubMed Central

Baranek, Austin; Song, Han Byul; McBride, Mathew; Finnegan, Patricia; Bowman, Christopher N.

2016-01-01

Bulk photopolymerization of a library of synthesized multifunctional azides and alkynes was carried out toward developing structure–property relationships for CuAAC-based polymer networks. Multifunctional azides and alkynes were formulated with a copper catalyst and a photoinitiator, cured, and analyzed for their mechanical properties. Material properties such as the glass transition temperatures (Tg) show a strong dependence on monomer structure with Tg values ranging from 41 to 90 °C for the series of CuAAC monomers synthesized in this study. Compared to the triazoles, analogous thioether-based polymer networks exhibit a 45–49 °C lower Tg whereas analogous monomers composed of ethers in place of carbamates exhibit a 40 °C lower Tg. Here, the formation of the triazole moiety during the polymerization represents a critical component in dictating the material properties of the ultimate polymer network where material properties such as the rubbery modulus, cross-link density, and Tg all exhibit strong dependence on polymerization conversion, monomer composition, and structure postgelation. PMID:27867223

Electrochemical Properties of Poly(Anthraquinonyl Sulfide)/Graphene Sheets Composites as Electrode Materials for Electrochemical Capacitors

PubMed Central

Lee, Wonkyun; Suzuki, Shinya; Miyayama, Masaru

2014-01-01

Poly(anthraquinonyl sulfide) (PAQS)/graphene sheets (GSs) composite was synthesized through in situ polymerization to evaluate its performance as an electrode material for electrochemical capacitors. PAQS was successfully synthesized in the presence of GSs with uniform distribution. PAQS/GSs showed a pair of reversible redox peaks at around 0 V (vs. Ag/AgCl). The specific capacitance of PAQS/GSs was 349 F·g−1 (86 mAh·g−1) at a current density of 500 mA·g−1, and a capacitance of 305 F·g−1 was maintained even at a high current density of 5000 mA·g−1. The in situ polymerization of PAQS with GSs facilitated their interaction and enabled faster charge transfer and redox reaction, resulting in enhanced electrode properties. PMID:28344238

Robust superhydrophobic bridged silsesquioxane aerogels with tunable performances and their applications.

PubMed

Wang, Zhen; Wang, Dong; Qian, Zhenchao; Guo, Jing; Dong, Haixia; Zhao, Ning; Xu, Jian

2015-01-28

Aerogels are a family of highly porous materials whose applications are commonly restricted by poor mechanical properties. Herein, thiol-ene chemistry is employed to synthesize a series of novel bridged silsesquioxane (BSQ) precursors with various alkoxy groups. On the basis of the different hydrolyzing rates of the methoxy and ethoxy groups, robust superhydrophobic BSQ aerogels with tailorable morphology and mechanical performances have been prepared. The flexible thioether bridge contributes to the robustness of the as-formed aerogels, and the property can be tuned on the basis of the distinct combinations of alkoxy groups with the density of the aerogels almost unchanged. To the best of our knowledge, the lowest density among the ambient pressure dried aerogels is obtained. Further, potential application of the aerogels for oil/water separation and acoustic materials has also been presented.

Physical properties of molten core materials: Zr-Ni and Zr-Cr alloys measured by electrostatic levitation

NASA Astrophysics Data System (ADS)

Ohishi, Yuji; Kondo, Toshiki; Ishikawa, Takehiko; Okada, Junpei T.; Watanabe, Yuki; Muta, Hiroaki; Kurosaki, Ken; Yamanaka, Shinsuke

2017-03-01

It is important to understand the behaviors of molten core materials to investigate the progression of a core meltdown accident. In the early stages of bundle degradation, low-melting-temperature liquid phases are expected to form via the eutectic reaction between Zircaloy and stainless steel. The main component of Zircaloy is Zr and those of stainless steel are Fe, Ni, and Cr. Our group has previously reported physical property data such as viscosity, density, and surface tension for Zr-Fe liquid alloys using an electrostatic levitation technique. In this study, we report the viscosity, density, and surface tension of Zr-Ni and Zr-Cr liquid alloys (Zr1-xNix (x = 0.12 and 0.24) and Zr0.77Cr0.23) using the electrostatic levitation technique.

Preparation and properties of adjacency crosslinked polyurethane-urea elastomers

NASA Astrophysics Data System (ADS)

Wu, Yuan; Cao, Yu-Yang; Wu, Shou-Peng; Li, Zai-Feng

2012-12-01

Adjacency crosslinked polyurethane-urea (PUU) elastomers with different crosslinking density were prepared by using hydroxyl-terminated liquid butadiene-nitrile (HTBN), toluene diisocyanate (TDI) and chain extender 3,5-dimethyl thio-toluene diamine (DMTDA) as raw materials, dicumyl peroxide (DCP) as initiator, and N,N'-m-phenylene dimaleimide (HVA-2) as the crosslinking agent. The influences of the crosslinking density and temperature on the structure and properties of such elastomers were investigated. The crosslinking density of PUU elastomer was tested by the NMR method. It is found that when the content of HVA-2 is 1.5%, the mechanical properties of polyurethane elastomer achieve optimal performance. By testing thermal performance of PUU, compared with linear PUU, the thermal stability of the elastomers has a marked improvement. With the addition of HVA-2, the loss factor tan δ decreases. FT-IR spectral studies of PUU elastomer at various temperatures were performed. From this study, heat-resistance polyurethane could be prepared, and the properties of PUU at high temperature could be improved obviously.

Strain Modulation of Electronic and Heat Transport Properties of Bilayer Boronitrene

NASA Astrophysics Data System (ADS)

Yang, Ming; Sun, Fang-Yuan; Wang, Rui-Ning; Zhang, Hang; Tang, Da-Wei

2017-10-01

Strain engineering has been proven as an effective approach to modify electronic and thermal properties of materials. Recently, strain effects on two-dimensional materials have become important relevant topics in this field. We performed density functional theory studies on the electronic and heat transport properties of bilayer boronitrene samples under an isotropic strain. We demonstrate that the strain will reduce the band gap width but keep the band gap type robust and direct. The strain will enhance the thermal conductivity of the system because of the increase in specific heat. The thermal conductivity was studied as a function of the phonon mean-free path.

Anisotropic characterization of magnetorheological materials

NASA Astrophysics Data System (ADS)

Dohmen, E.; Modler, N.; Gude, M.

2017-06-01

For the development of energy efficient lightweight parts novel function integrating materials are needed. Concerning this field of application magnetorheological (MR) fluids, MR elastomers and MR composites are promising materials allowing the adjustment of mechanical properties by an external magnetic field. A key issue for operating such structures in praxis is the magneto-mechanical description. Most rheological properties are gathered at laboratory conditions for high magnetic flux densities and a single field direction, which does not correspond to real praxis conditions. Although anisotropic formation of superstructures can be observed in MR suspensions (Fig. 1) or experimenters intentionally polymerize MR elastomers with anisotropic superstructures these MR materials are usually described in an external magnetic field as uniform, isotropic materials. This is due to missing possibilities for experimentally measuring field angle dependent properties and ways of distinguishing between material properties and frictional effects. Just a few scientific works experimentally investigated the influence of different field angles (Ambacher et al., 1992; Grants et al., 1990; Kuzhir et al., 2003) [1-3] or the influence of surface roughness on the shear behaviour of magnetic fluids (Tang and Conrad, 1996) [4]. The aim of this work is the introduction of a novel field angle cell allowing the determination of anisotropic mechanical properties for various MR materials depending on the applied magnetic field angle.

Optical materials for use with excimer lasers

NASA Astrophysics Data System (ADS)

Sedlacek, Jan H. C.; Rothschild, Mordechai

1993-04-01

Synthetic UV-grade fused silica, crystalline fluorides, and dielectric coatings have been evaluated for transparency and durability at 193 nm. Most bulk materials eventually develop color centers, and fused silica also changes its density and index of refraction. However, the rate at which these changes occur and their magnitude vary strongly with material, grade, and other more subtle details. Careful selection and possibly pretesting are recommended, in order to ensure optimal matching between the intended application and the material properties.

Graphene oxide-based benzimidazole-crosslinked networks for high-performance supercapacitors.

PubMed

Cui, Yi; Cheng, Qian-Yi; Wu, Haiping; Wei, Zhixiang; Han, Bao-Hang

2013-09-21

The synthesis of graphene oxide (GO)-based benzimidazole-crosslinked network (GOBIN) materials is presented. These materials are prepared by the covalent crosslinking of GO sheets using a condensation reaction between the carboxylic acid moieties on the GO surface and the o-aminophenyl end groups of 3,3'-diaminobenzidine (or 1,2,4,5-benzenetetraamine tetrahydrochloride). An efficient one-pot catalyst- and template-free synthesis was performed. The obtained porous GO-based materials possess a Brunauer-Emmett-Teller specific surface area ranging from 260 to 920 m(2) g(-1). Electrochemical testing indicates that the GOBIN materials display a specific capacitance up to 370 F g(-1) at a current density of 0.1 A g(-1) and about 90% of the original capacitance is retained after 5000 cycles at a current density of 3 A g(-1). Therefore, GOBIN materials can be employed as promising electrode materials for high-performance supercapacitors with outstanding cycling stability. Furthermore, owing to their significantly high specific surface area, these materials also show hydrogen uptake (up to 1.24 wt%, at 77 K and 1.0 bar) and carbon dioxide capture (up to 14.2 wt%, at 273 K and 1.0 bar) properties. As a result, these GO-based porous materials improve both the supercapacitor performance and gas sorption property, which demonstrate an excellent performance in the practical application of energy storage.

Size and density avalanche scaling near jamming.

PubMed

Arévalo, Roberto; Ciamarra, Massimo Pica

2014-04-28

The current microscopic picture of plasticity in amorphous materials assumes local failure events to produce displacement fields complying with linear elasticity. Indeed, the flow properties of nonaffine systems, such as foams, emulsions and granular materials close to jamming, that produce a fluctuating displacement field when failing, are still controversial. Here we show, via a thorough numerical investigation of jammed materials, that nonaffinity induces a critical scaling of the flow properties dictated by the distance to the jamming point. We rationalize this critical behavior by introducing a new universal jamming exponent and hyperscaling relationships, and we use these results to describe the volume fraction dependence of the friction coefficient.

[Impact of directly compressed auxiliary materials on powder property of fermented cordyceps powder].

PubMed

Chen, Li-Hua; Yue, Guo-Chao; Guan, Yong-Mei; Yang, Ming; Zhu, Wei-Feng

2014-01-01

To investigate such physical indexes as hygroscopicity, angle of repose, bulk density, fillibility of compression of mixed powder of directly compressed auxiliary materials and fermented cordyceps powder by using micromeritic study methods. The results showed that spray-dried lactose Flowlac100 and microcrystalline cellulose Avicel PH102 had better effect in liquidity and compressibility on fermented cordyceps powder than pregelatinized starch. The study on the impact of directly compressed auxiliary materials on the powder property of fermented cordyceps powder had guiding significant to the research of fermented cordyceps powder tablets, and could provide basis for the development of fermented cordyceps powder tablets.

Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Gulshan B., E-mail: gbsharma@ucalgary.ca; University of Pittsburgh, Swanson School of Engineering, Department of Bioengineering, Pittsburgh, Pennsylvania 15213; University of Calgary, Schulich School of Engineering, Department of Mechanical and Manufacturing Engineering, Calgary, Alberta T2N 1N4

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respondmore » over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula’s material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element’s remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.« less

Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

NASA Astrophysics Data System (ADS)

Sharma, Gulshan B.; Robertson, Douglas D.

2013-07-01

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respond over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula's material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element's remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

Comment on "Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3" by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424-1429.

PubMed

Even, J; Pedesseau, L; Katan, C

2014-05-14

Yun Wang et al. used density functional theory (DFT) to investigate the orthorhombic phase of CH3NH3PbI3, which has recently shown outstanding properties for photovoltaic applications. Whereas their analysis of ground state properties may represent a valuable contribution to understanding this class of materials, effects of spin-orbit coupling (SOC) cannot be overlooked as was shown in earlier studies. Moreover, their discussion on optical properties may be misleading for non-DFT-experts, and the nice agreement between experimental and calculated band gap is fortuitous, stemming from error cancellations between SOC and many-body effects. Lastly, Bader charges suggest potential problems during crystal structure optimization.

Steel Alloy Hot Roll Simulations and Through-Thickness Variation Using Dislocation Density-Based Modeling

NASA Astrophysics Data System (ADS)

Jansen Van Rensburg, G. J.; Kok, S.; Wilke, D. N.

2017-10-01

Different roll pass reduction schedules have different effects on the through-thickness properties of hot-rolled metal slabs. In order to assess or improve a reduction schedule using the finite element method, a material model is required that captures the relevant deformation mechanisms and physics. The model should also report relevant field quantities to assess variations in material state through the thickness of a simulated rolled metal slab. In this paper, a dislocation density-based material model with recrystallization is presented and calibrated on the material response of a high-strength low-alloy steel. The model has the ability to replicate and predict material response to a fair degree thanks to the physically motivated mechanisms it is built on. An example study is also presented to illustrate the possible effect different reduction schedules could have on the through-thickness material state and the ability to assess these effects based on finite element simulations.

Ceramic TBS/porous metal compliant layer

NASA Technical Reports Server (NTRS)

Tolokan, Robert P.; Jarrabet, G. P.

1992-01-01

Technetics Corporation manufactures metal fiber materials and components used in aerospace applications. Our technology base is fiber metal porous sheet material made from sinter bonded metal fibers. Fiber metals have percent densities (metal content by volume) from 10 to 65 percent. Various topics are covered and include the following: fiber metal materials, compliant layer thermal bayer coatings (TBC's), pad properties, ceramic/pad TBC design, thermal shock rig, fabrication, and applications.

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

Connecting macroscopic dynamics with microscopic properties in active microtubule network contraction

NASA Astrophysics Data System (ADS)

Foster, Peter J.; Yan, Wen; Fürthauer, Sebastian; Shelley, Michael J.; Needleman, Daniel J.

2017-12-01

The cellular cytoskeleton is an active material, driven out of equilibrium by molecular motor proteins. It is not understood how the collective behaviors of cytoskeletal networks emerge from the properties of the network’s constituent motor proteins and filaments. Here we present experimental results on networks of stabilized microtubules in Xenopus oocyte extracts, which undergo spontaneous bulk contraction driven by the motor protein dynein, and investigate the effects of varying the initial microtubule density and length distribution. We find that networks contract to a similar final density, irrespective of the length of microtubules or their initial density, but that the contraction timescale varies with the average microtubule length. To gain insight into why this microscopic property influences the macroscopic network contraction time, we developed simulations where microtubules and motors are explicitly represented. The simulations qualitatively recapitulate the variation of contraction timescale with microtubule length, and allowed stress contributions from different sources to be estimated and decoupled.

Enhancement mechanism of field electron emission properties in hybrid carbon nanotubes with tree- and wing-like features

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, G.M.; School of Materials Science and Engineering, The University of New South Wales, NSW 2052; Yang, C.C., E-mail: ccyang@unsw.edu.a

2009-12-15

In this work, the tree-like carbon nanotubes (CNTs) with branches of different diameters and the wing-like CNTs with graphitic-sheets of different densities were synthesized by using plasma enhanced chemical vapor deposition. The nanostructures of the as-prepared hybrid carbon materials were characterized by scanning electron microscopy and transmission electron microscopy. The structural dependence of field electron emission (FEE) property was also investigated. It is found that both of the tree- and wing-like CNTs exhibit a lower turn-on field and higher emission current density than the pristine CNTs, which can be ascribed to the effects of branch size, crystal orientation, and graphitic-sheetmore » density. - Graphical abstract: Tree-like carbon nanotubes (CNTs) with branches and the wing-like CNTs with graphitic-sheets were synthesized by using plasma enhanced chemical vapor deposition. The structural dependence of field electron emission property was also investigated.« less

Preparation and rheological behavior of polymer-modified asphalts

NASA Astrophysics Data System (ADS)

Yousefi, Ali Akbar

1999-09-01

Different materials and methods were used to prepare and stabilize polymer-modified asphalts. Addition of thermoplastic elastomers improved some technically important properties of asphalt. Due to inherent factors like large density difference between asphalt and polyethylene, many physical methods in which the structure of asphalt is unchanged, failed to stabilize this system. The effect of addition of copolymers and a pyrolytic oil residue derived from used tire rubber were also studied and found to be ineffective on the storage stability of the polymer-asphalt emulsions while high and moderate temperature properties of the asphalt were found to be improved. Finally, the technique of catalytic grafting of polymer on the surface of high-density particles (e.g. carbon black) was used to balance the large density difference between asphalt and polymer. The resulting polymer-asphalts were stable at high temperatures and showed enhanced properties at low and high temperatures.

The effect of calcination conditions on the graphitizability of novel synthetic and coal-derived cokes

NASA Astrophysics Data System (ADS)

Bennett, Barbara Ellen

The effects of calcination heating rate and ultimate calcination temperature upon calcined coke and subsequent graphitic material microstructures were studied for materials prepared from three different precursors. The pitch precursors used were Mitsubishi AR pitch (a synthetic, 100% mesophase pitch), the NMP-extracted portion of a raw coal, and the NMP-extracted fraction of a coal liquefaction residue obtained from an HTI pilot plant. These materials were all green-coked under identical conditions. Optical microscopy confirmed that the Mitsubishi coke was very anisotropic and the HTI coke was nearly as anisotropic. The coke produced from the direct coal extract was very isotropic. Crystalline development during calcination heating was verified by high-temperature x-ray diffraction. Experiments were performed to ascertain the effects of varying calcination heating rate and ultimate temperature. It was determined that calcined coke crystallite size increased with increasing temperature for all three materials but was found to be independent of heating rate. The graphene interplanar spacing decreased with increasing temperature for the isotropic NMP-extract material but increased with increasing temperature for the anisotropic materials---Mitsubishi and HTI cokes. Graphene interplanar spacing was also found to be independent of heating rate. Calcined coke real densities were, likewise, found to be independent of heating rate. The anisotropic cokes (Mitsubishi and HTI) exhibited increasing real density with increasing calcination temperature. The NMP-extract coke increased in density up to 1050°C and then suffered a dramatic reduction in real density when heated to 1250°C. This is indicative of puffing. Since there was no corresponding disruption in the crystalline structure, the puffing phenomena was determined to be intercrystalline rather than intracrystalline. After the calcined cokes were graphitized (under identical conditions), the microstructures were re-evaluated. The crystalline properties of the graphitic materials appeared to be independent of calcination conditions---both heating rate and final temperature---for all samples prepared from any given precursor. The calcination step did not influence the microstructure or graphitizability of any of the three materials. The crystallinity of a graphitic material appears to be dictated by the properties of the green coke and cannot be altered by manipulating calcination conditions.

Structure - Property Relationships of Furanyl Thermosetting Polymer Materials Derived from Biobased Feedstocks

NASA Astrophysics Data System (ADS)

Hu, Fengshuo

Biobased thermosetting polymers have drawn significant attention due to their potential positive economic and ecological impacts. New materials should mimic the rigid, phenylic structures of incumbent petroleum-based thermosetting monomers and possess superior thermal and mechanical properties. Furans and triglycerides derived from cellulose, hemicellulose and plant oils are promising candidates for preparing such thermosetting materials. In this work, furanyl diepoxies, diamines and di-vinyl esters were synthesized using biobased furanyl materials, and their thermal and mechanical properties were investigated using multiple techniques. The structure versus property relationship showed that, compared with the prepared phenylic analogues, biobased furanyl thermosetting materials possess improved glassy storage modulus (E '), advanced fracture toughness, superior high-temperature char yield and comparable glass transition temperature (Tg) properties. An additive molar function analysis of the furanyl building block to the physical properties, such as Tg and density, of thermosetting polymers was performed. The molar glass transition function value (Yg) and molar volume increment value (Va,i) of the furanyl building block were obtained. Biobased epoxidized soybean oil (ESO) was modified using different fatty acids at varying molar ratios, and these prepared materials dramatically improved the critical strain energy release rate (G1c) and the critical stress intensity factor (K1c) values of commercial phenylic epoxy resins, without impairing their Tg and E ' properties. Overall, it was demonstrated that biobased furans and triglycerides possess promising potential for use in preparing high-performance thermosetting materials, and the established methodologies in this work can be utilized to direct the preparation of thermosetting materials with thermal and mechanical properties desired for practical applications.

Study of nonuniformity of mechanical properties of rigid polyurethane foam in blocks obtained by free foaming. 1. Blocks with cylindrical form

NASA Astrophysics Data System (ADS)

Zhmud, N. P.; Solodovnik, P. I.; Yakushin, V. Ya.

1983-05-01

In PUF blocks with vertical walls and circular cross section (H/D=0.4-8) obtained by free foaming, a regular change in the mechanical properties in the bulk of the material is observed, which is not related to a change in density,

Clathrates and beyond: Low-density allotropy in crystalline silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beekman, Matt; Wei, Kaya; Nolas, George S., E-mail: gnolas@usf.edu

2016-12-15

In its common, thermodynamically stable state, silicon adopts the same crystal structure as diamond. Although only a few alternative allotropic structures have been discovered and studied over the past six decades, advanced methods for structure prediction have recently suggested a remarkably rich low-density phase space that has only begun to be explored. The electronic properties of these low-density allotropes of silicon, predicted by first-principles calculations, indicate that these materials could offer a pathway to improving performance and reducing cost in a variety of electronic and energy-related applications. In this focus review, we provide an introduction and overview of recent theoreticalmore » and experimental results related to low-density allotropes of silicon, highlighting the significant potential these materials may have for technological applications, provided substantial challenges to their experimental preparation can be overcome.« less

Isolated and modulated effects of topology and material type on the mechanical properties of additively manufactured porous biomaterials.

PubMed

Hedayati, R; Ahmadi, S M; Lietaert, K; Pouran, B; Li, Y; Weinans, H; Rans, C D; Zadpoor, A A

2018-03-01

In this study, we tried to quantify the isolated and modulated effects of topological design and material type on the mechanical properties of AM porous biomaterials. Towards this aim, we assembled a large dataset comprising the mechanical properties of AM porous biomaterials with different topological designs (i.e. different unit cell types and relative densities) and material types. Porous structures were additively manufactured from Co-Cr using a selective laser melting (SLM) machine and tested under quasi-static compression. The normalized mechanical properties obtained from those structures were compared with mechanical properties available from our previous studies for porous structures made from Ti-6Al-4V and pure titanium as well as with analytical solutions. The normalized values of elastic modulus and yield stress were found to be relatively close to each other as well as in agreement with analytical solutions regardless of material type. However, the material type was found to systematically affect the mechanical properties of AM porous biomaterials in general and the post-elastic/post-yield range (plateau stress and energy absorption capacity) in particular. To put this in perspective, topological design could cause up to 10-fold difference in the mechanical properties of AM porous biomaterials while up to 2-fold difference was observed as a consequence of changing the material type. Copyright © 2017 Elsevier Ltd. All rights reserved.

Proton Irradiation Induced Effects in Titanium Carbide and Titanium Nitride: An Evaluation of Microstructures and Mechanical Properties

NASA Astrophysics Data System (ADS)

Dickerson, Clayton A.

The materials TiC and TiN have been identified as potential candidate materials for advanced coated nuclear fuel components for the gas-cooled fast reactor (GFR). While a number of their thermal and mechanical properties have been studied, little is known about how these ceramics respond to particle irradiation. The goal of this study was to investigate the radiation effects in TiC and TiN by analyzing the irradiated microstructures and mechanical properties. Irradiations of TiC and TiN were conducted with 2.6 MeV protons at the University of Wisconsin -- Madison to simulate proposed conditions expected in a reactor. Each material was subjected to three incident proton fluences resulting in doses of ˜0.2 dpa to ˜1 dpa at three temperatures, 600°C, 800°C, and 900°C. Post irradiation examination included microstructural analysis via TEM, lattice parameter determinations with XRD, and mechanical property measurements with micro indentation hardness and fracture toughness tests. The predominant irradiation induced aggregate defects found by high resolution TEM and diffraction contrast TEM in both irradiated TiC and TiN were interstitial faulted dislocation loops. Only circular loops were identified in TiC while both circular and triangular loops were present in TiN. The influences on the microstructural evolution from a high inherent density of dislocations and high porosity were also determined. The strains resulting from the development of the defective microstructures were measured with XRD and shown to be highly dependent on the density of dislocation loops. Maximum strains for the irradiated samples were on the order of 0.5%. Measurements of the fracture toughness of Tic samples were made by ion milling the surface of the samples to create micro cantilever beams which were subsequently fractured by nano indentation. The formation of high densities of dislocation loops in the irradiated samples was found to significantly decrease the material's fracture toughness.

First principles calculation of two dimensional antimony and antimony arsenide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pillai, Sharad Babu, E-mail: sbpillai001@gmail.com; Narayan, Som; Jha, Prafulla K.

2016-05-23

This work focuses on the strain dependence of the electronic properties of two dimensional antimony (Sb) material and its alloy with As (SbAs) using density functional theory based first principles calculations. Both systems show indirect bandgap semiconducting character which can be transformed into a direct bandgap material with the application of relatively small strain.

Enhancing Post-Expansion Chondrogenic Potential of Costochondral Cells in Self-Assembled Neocartilage

PubMed Central

Murphy, Meghan K.; Huey, Daniel J.; Reimer, Andrew J.; Hu, Jerry C.; Athanasiou, Kyriacos A.

2013-01-01

The insufficient healing capacity of articular cartilage necessitates mechanically functional biologic tissue replacements. Using cells to form biomimetic cartilage implants is met with the challenges of cell scarcity and donor site morbidity, requiring expanded cells that possess the ability to generate robust neocartilage. To address this, this study assesses the effects of expansion medium supplementation (bFGF, TFP, FBS) and self-assembled construct seeding density (2, 3, 4 million cells/5 mm dia. construct) on the ability of costochondral cells to generate biochemically and biomechanically robust neocartilage. Results show TFP (1 ng/mL TGF-β1, 5 ng/mL bFGF, 10 ng/mL PDGF) supplementation of serum-free chondrogenic expansion medium enhances the post-expansion chondrogenic potential of costochondral cells, evidenced by increased glycosaminoglycan content, decreased type I/II collagen ratio, and enhanced compressive properties. Low density (2 million cells/construct) enhances matrix synthesis and tensile and compressive mechanical properties. Combined, TFP and Low density interact to further enhance construct properties. That is, with TFP, Low density increases type II collagen content by over 100%, tensile stiffness by over 300%, and compressive moduli by over 140%, compared with High density. In conclusion, the interaction of TFP and Low density seeding enhances construct material properties, allowing for a mechanically functional, biomimetic cartilage to be formed using clinically relevant costochondral cells. PMID:23437288

Structural and Morphological Investigation for Water-Processed Graphene Oxide/Single-Walled Carbon Nanotubes Hybrids

NASA Astrophysics Data System (ADS)

Muda, M. R.; Ramli, M. M.; Mat Isa, S. S.; Halin, D. S. C.; Talip, L. F. A.; Mazelan, N. S.; Anhar, N. A. M.; Danial, N. A.

2017-06-01

New group of materials derived from hybridization of single walled carbon nanotubes (SWCNTs) and graphene oxide (GO) which resulting novel three dimensional (3D) materials generates an outstanding properties compared to corresponding SWCNTs and GO/Graphene. In this paper, we describe a simple approach using water processing method to develop integrated rGO/GO-SWCNT hybrids with different hybrid ratios. The hybrid ratios were varied into three divided ratio and the results were compared between pristine SWCNTs and GO in order to investigate the structural density and morphology of these carbonaceous materials. With an optimized ratio of rGO/GO-SWCNT, the hybrid shows a well-organized hybrid film structures with less defects density sites. The optimized mixture ratio emphasized the important of both rGO and SWCNTs in the hybrid structures. Morphological structural and defects density degrees were examined by Field Emission Scanning Electron Microscopy (FESEM) and Raman spectroscopy.

Self-anti-reflective density-modulated thin films by HIPS technique

NASA Astrophysics Data System (ADS)

Keles, Filiz; Badradeen, Emad; Karabacak, Tansel

2017-08-01

A critical factor for an efficient light harvesting device is reduced reflectance in order to achieve high optical absorptance. In this regard, refractive index engineering becomes important to minimize reflectance. In this study, a new fabrication approach to obtain density-modulated CuIn x Ga(1-x)Se2 (CIGS) thin films with self-anti-reflective properties has been demonstrated. Density-modulated CIGS samples were fabricated by utilizing high pressure sputtering (HIPS) at Ar gas pressure of 2.75 × 10-2 mbar along with conventional low pressure sputtering (LPS) at Ar gas pressure of 3.0 × 10-3 mbar. LPS produces conventional high density thin films while HIPS produces low density thin films with approximate porosities of ˜15% due to a shadowing effect originating from the wide-spread angular atomic of HIPS. Higher pressure conditions lower the film density, which also leads to lower refractive index values. Density-modulated films that incorporate a HIPS layer at the side from which light enters demonstrate lower reflectance thus higher absorptance compared to conventional LPS films, although there is not any significant morphological difference between them. This result can be attributed to the self-anti-reflective property of the density-modulated samples, which was confirmed by the reduced refractive index calculated for HIPS layer via an envelope method. Therefore, HIPS, a simple and scalable approach, can provide enhanced optical absorptance in thin film materials and eliminate the need for conventional light trapping methods such as anti-reflective coatings of different materials or surface texturing.

Nonformity of the electron density in amorphous silicon films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ionova, E.N.; Cheremskoi, P.G.; Fedorenko, A.I.

1985-12-01

The authors study the nonuniformity of a-Si:H films obtained by the method of vacuum condensation, with the help of x-ray small-angle scattering (SLS) and transmission electron microscopy. Films of hydrogenated amorphous silicon are greatest interest, because the electronic properties of this material can be controlled by doping. As a result of the compensation of the ruptured bonds, and possibly, effects of melting, the properties of such films are analogous to those of singlecrystalline silicon. XLS enables a quantitative determination of the prameters of the regions of low electron density (RLD) in such objects.

Fracture Toughness, Mechanical Property, And Chemical Characterization Of A Critical Modification To The NASA SLS Solid Booster Internal Material System

NASA Technical Reports Server (NTRS)

Pancoast, Justin; Garrett, William; Moe, Gulia

2015-01-01

A modified propellant-liner-insulation (PLI) bondline in the Space Launch System (SLS) solid rocket booster required characterization for flight certification. The chemical changes to the PLI bondline and the required additional processing have been correlated to mechanical responses of the materials across the bondline. Mechanical properties testing and analyses included fracture toughness, tensile, and shear tests. Chemical properties testing and analyses included Fourier transform infrared (FTIR) spectroscopy, cross-link density, high-performance liquid chromatography (HPLC), gas chromatography (GC), gel permeation chromatography (GPC), and wave dispersion X-ray fluorescence (WDXRF). The testing identified the presence of the expected new materials and found the functional bondline performance of the new PLI system was not significantly changed from the old system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haker, C.D.; Rix, G.J.; Lai, C.G.

The seismic stability of municipal solid waste (MSW) landfills is often a significant consideration in landfill design. However, until recently, the dynamic properties of the waste material itself, which govern the seismic response of MSW landfills, have often been approximated or assumed. Tests to determine the dynamic properties of the material directly have been limited. Measurements of seismic surface waves were used to determine the dynamic properties of MSW, which are the initial tangent shear modulus and low-strain hysteretic damping ratio. Surface wave tests were performed at three MSW landfills to determine their shear modulus and damping ratio profiles. Surfacemore » wave tests are ideal for measuring the near-surface shear modulus and damping profiles of MSW landfills because the tests are non-invasive, an advantage for testing environmentally sensitive waste material. Factors which influence the dynamic properties of waste including density, confinement, age, and placement techniques are used to interpret the measured shear modulus and damping ratio profiles.« less

Universal properties of materials with the Dirac dispersion relation of low-energy excitations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Protogenov, A. P., E-mail: alprot@appl.sci-nnov.ru; Chulkov, E. V.

2015-12-15

The N-terminal scheme is considered for studying the contribution of edge states to the response of a two-dimensional topological insulator. A universal distribution of the nonlocal resistance between terminals is determined in the ballistic transport approach. The calculated responses are identical to experimentally observed values. The spectral properties of surface electronic states in Weyl semimetals are also studied. The density of surface states is accurately determined. The universal behavior of these characteristics is a distinctive feature of the considered Dirac materials which can be used in practical applications.

Lunar Regolith Simulant User's Guide

NASA Technical Reports Server (NTRS)

Schrader, C. M.; Rickman, D. L.; McLemore, C. A.; Fikes, J. C.

2010-01-01

Based on primary characteristics, currently or recently available lunar regolith simulants are discussed from the perspective of potential experimental uses. The characteristics used are inherent properties of the material rather than their responses to behavioral (geomechanical, physiochemical, etc.) tests. We define these inherent or primary properties to be particle composition, particle size distribution, particle shape distribution, and bulk density. Comparable information about lunar materials is also provided. It is strongly emphasized that anyone considering either choosing or using a simulant should contact one of the members of the simulant program listed at the end of this document.

Material and device properties of superacid-treated monolayer molybdenum disulfide

DOE PAGES

Alharbi, Abdullah; Zahl, Percy; Shahrjerdi, Davood

2017-01-16

Here, we study the effects of chemical treatment with bis(trifluoromethane) sulfonimide superacid on material and device properties of monolayer molybdenum disulfide grown by chemical vapor deposition. Our spatially resolved photoluminescence (PL) measurements and device studies reveal two key findings due to the chemical treatment: (1) noticeable transformation of trions to neutral excitons, and (2) over 7-fold reduction in the density of mid-gap trap states. Specifically, a combination of scanning Auger microscopy and PL mapping reveals that the superacid treatment is effective in passivating the sulfur-deficient regions.

Polymer Layered Silicate Nanocomposites: A Review

PubMed Central

Mittal, Vikas

2009-01-01

This review aims to present recent advances in the synthesis and structure characterization as well as the properties of polymer layered silicate nanocomposites. The advent of polymer layered silicate nanocomposites has revolutionized research into polymer composite materials. Nanocomposites are organic-inorganic hybrid materials in which at least one dimension of the filler is less than 100 nm. A number of synthesis routes have been developed in the recent years to prepare these materials, which include intercalation of polymers or pre-polymers from solution, in-situ polymerization, melt intercalation etc. The nanocomposites where the filler platelets can be dispersed in the polymer at the nanometer scale owing to the specific filler surface modifications, exhibit significant improvement in the composite properties, which include enhanced mechanical strength, gas barrier, thermal stability, flame retardancy etc. Only a small amount of filler is generally required for the enhancement in the properties, which helps the composite materials retain transparency and low density.

Numerical homogenization of elastic and thermal material properties for metal matrix composites (MMC)

NASA Astrophysics Data System (ADS)

Schindler, Stefan; Mergheim, Julia; Zimmermann, Marco; Aurich, Jan C.; Steinmann, Paul

2017-01-01

A two-scale material modeling approach is adopted in order to determine macroscopic thermal and elastic constitutive laws and the respective parameters for metal matrix composite (MMC). Since the common homogenization framework violates the thermodynamical consistency for non-constant temperature fields, i.e., the dissipation is not conserved through the scale transition, the respective error is calculated numerically in order to prove the applicability of the homogenization method. The thermomechanical homogenization is applied to compute the macroscopic mass density, thermal expansion, elasticity, heat capacity and thermal conductivity for two specific MMCs, i.e., aluminum alloy Al2024 reinforced with 17 or 30 % silicon carbide particles. The temperature dependency of the material properties has been considered in the range from 0 to 500°C, the melting temperature of the alloy. The numerically determined material properties are validated with experimental data from the literature as far as possible.

Electrical and Mechanical Performance of Carbon Fiber-Reinforced Polymer Used as the Impressed Current Anode Material.

PubMed

Zhu, Ji-Hua; Zhu, Miaochang; Han, Ningxu; Liu, Wei; Xing, Feng

2014-07-24

An investigation was performed by using carbon fiber-reinforced polymer (CFRP) as the anode material in the impressed current cathodic protection (ICCP) system of steel reinforced concrete structures. The service life and performance of CFRP were investigated in simulated ICCP systems with various configurations. Constant current densities were maintained during the tests. No significant degradation in electrical and mechanical properties was found for CFRP subjected to anodic polarization with the selected applied current densities. The service life of the CFRP-based ICCP system was discussed based on the practical reinforced concrete structure layout.

Development of Low Density Flexible Carbon Phenolic Ablators

NASA Technical Reports Server (NTRS)

Stackpole, Mairead; Thornton, Jeremy; Fan, Wendy; Agrawal, Parul; Doxtad, Evan; Gasch, Matt

2011-01-01

Phenolic Impregnated Carbon Ablator (PICA) was the enabling TPS material for the Stardust mission where it was used as a single piece heatshield. PICA has the advantages of low density (0.27g/cm3) coupled with efficient ablative capability at high heat fluxes. Under the Orion program, PICA was also shown to be capable of both ISS and lunar return missions however some unresolved issues remain for its application in a tiled configuration for the Orion-specific design. In particular, the problem of developing an appropriate gap filler resulted in the Orion program selecting AVCOAT as the primary heatshield material over PICA. We are currently looking at alternative architectures to yield flexible and more conformal carbon phenolic materials with comparable densities to PICA that will address some of the design issues faced in the application of a tiled PICA heat shield. These new materials are viable TPS candidates for upcoming NASA missions and as material candidates for private sector Commercial Orbital Transportation Services (COTS). This presentation will discuss flexible alternatives to PICA and include preliminary mechanical and thermal properties as well as arc jet and LHMEL screening test results.

Characterization of basic physical properties of Sb 2Se 3 and its relevance for photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Chao; Bobela, David C.; Yang, Ye

Antimony selenide (Sb 2Se 3) is a promising absorber material for thin film photovoltaics because of its attractive material, optical and electrical properties. In recent years, the power conversion efficiency (PCE) of Sb 2Se 3 thin film solar cells has gradually enhanced to 5.6%. In this article, we systematically studied the basic physical properties of Sb 2Se 3 such as dielectric constant, anisotropic mobility, carrier lifetime, diffusion length, defect depth, defect density and optical band tail states. Here, we believe such a comprehensive characterization of the basic physical properties of Sb 2Se 3 lays a solid foundation for further optimizationmore » of solar device performance.« less

Characterization of basic physical properties of Sb 2Se 3 and its relevance for photovoltaics

DOE PAGES

Chen, Chao; Bobela, David C.; Yang, Ye; ...

2017-03-17

Antimony selenide (Sb 2Se 3) is a promising absorber material for thin film photovoltaics because of its attractive material, optical and electrical properties. In recent years, the power conversion efficiency (PCE) of Sb 2Se 3 thin film solar cells has gradually enhanced to 5.6%. In this article, we systematically studied the basic physical properties of Sb 2Se 3 such as dielectric constant, anisotropic mobility, carrier lifetime, diffusion length, defect depth, defect density and optical band tail states. Here, we believe such a comprehensive characterization of the basic physical properties of Sb 2Se 3 lays a solid foundation for further optimizationmore » of solar device performance.« less

Template-Free Synthesis of Sb2S3 Hollow Microspheres as Anode Materials for Lithium-Ion and Sodium-Ion Batteries

NASA Astrophysics Data System (ADS)

Xie, Jianjun; Liu, Li; Xia, Jing; Zhang, Yue; Li, Min; Ouyang, Yan; Nie, Su; Wang, Xianyou

2018-03-01

Hierarchical Sb2S3 hollow microspheres assembled by nanowires have been successfully synthesized by a simple and practical hydrothermal reaction. The possible formation process of this architecture was investigated by X-ray diffraction, focused-ion beam-scanning electron microscopy dual-beam system, and transmission electron microscopy. When used as the anode material for lithium-ion batteries, Sb2S3 hollow microspheres manifest excellent rate property and enhanced lithium-storage capability and can deliver a discharge capacity of 674 mAh g-1 at a current density of 200 mA g-1 after 50 cycles. Even at a high current density of 5000 mA g-1, a discharge capacity of 541 mAh g-1 is achieved. Sb2S3 hollow microspheres also display a prominent sodium-storage capacity and maintain a reversible discharge capacity of 384 mAh g-1 at a current density of 200 mA g-1 after 50 cycles. The remarkable lithium/sodium-storage property may be attributed to the synergetic effect of its nanometer size and three-dimensional hierarchical architecture, and the outstanding stability property is attributed to the sufficient interior void space, which can buffer the volume expansion. [Figure not available: see fulltext.

Assessment of Titanium Aluminide Alloys for High-Temperature Nuclear Structural Applications

NASA Astrophysics Data System (ADS)

Zhu, Hanliang; Wei, Tao; Carr, David; Harrison, Robert; Edwards, Lyndon; Hoffelner, Wolfgang; Seo, Dongyi; Maruyama, Kouichi

2012-12-01

Titanium aluminide (TiAl) alloys exhibit high specific strength, low density, good oxidation, corrosion, and creep resistance at elevated temperatures, making them good candidate materials for aerospace and automotive applications. TiAl alloys also show excellent radiation resistance and low neutron activation, and they can be developed to have various microstructures, allowing different combinations of properties for various extreme environments. Hence, TiAl alloys may be used in advanced nuclear systems as high-temperature structural materials. Moreover, TiAl alloys are good materials to be used for fundamental studies on microstructural effects on irradiation behavior of advanced nuclear structural materials. This article reviews the microstructure, creep, radiation, and oxidation properties of TiAl alloys in comparison with other nuclear structural materials to assess the potential of TiAl alloys as candidate structural materials for future nuclear applications.

Exploiting the flexibility and the polarization of ferroelectric perovskite surfaces to achieve efficient photochemistry and enantiospecificity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rappe, Andrew

This research project explored the catalytic properties of complex surfaces of functional materials. The PI used first-principles density functional theory (DFT) calculations to explore a tightly integrated set of properties. The physical properties of complex functional materials that influence surface chemistry were explored, including bulk and surface electric dipoles, and surface conductivity. The energetic, compositional, electronic, and chemical properties of the surfaces of these materials were explored in detail, and connections between material properties and chemical reactivity were established. This project led to 28 publications, including Nat. Comm., JACS, 3 PRL, 7 PRB, 2 ACS Nano, 2 Nano Lett., 4more » JPCL, 2 JCP, Chem. Mater., ACS Appl. Mater. Interfaces, Phys. Rev. Appl., and a U.S. Patent on surface catalysts. The key accomplishments in this project involved work in six coordinated areas: pioneering ways to control bulk dipoles in order to dynamically affect catalysis, exploring novel ways of bringing charge to the surface for redox catalysis, nonstoichiometric surfaces offering new sites for heterogeneous catalysis, illustrating how surface catalysis responds to applied pressure, catalytic growth of carbon-based materials, and new computational methods allowing more accurate exploration of molecule-surface interactions« less

The use of shale ash in dry mix construction materials

NASA Astrophysics Data System (ADS)

Gulbe, L.; Setina, J.; Juhnevica, I.

2017-10-01

The research was made to determine the use of shale ash usage in dry mix construction materials by replacing part of cement amount. Cement mortar ZM produced by SIA Sakret and two types of shale ashes from Narva Power plant (cyclone ash and electrostatic precipitator ash) were used. Fresh mortar properties, hardened mortar bulk density, thermal conductivity (λ10, dry) (table value) were tested in mortar ZM samples and mortar samples in which 20% of the amount of cement was replaced by ash. Compressive strenght, frost resistance and resistance to sulphate salt solutions were checked. It was stated that the use of electrostatic precipitator ash had a little change of the material properties, but the cyclone ash significantly reduced the mechanical strength of the material.

Structure-Property Relationships in Porous 3-D Nanostructures as a Function of Preparation Conditions: Isocyanate Cross-Linked Silica Aerogels

NASA Technical Reports Server (NTRS)

Meador, Mary Ann B.; Capadona, Lynn A.; McCorkle, Linda; Padadopoulos, Demetrios S.; Leventis, Nicholas

2007-01-01

Sol-gel derived silica aerogels are attractive candidates for many unique thermal, optical, catalytic, and chemical applications because of their low density and high mesoporosity. However, their inherent fragility has restricted use of aerogel monoliths to applications where they are not subject to any load. We have previously reported cross-linking the mesoporous silica structure of aerogels with di-isocyanates, styrenes or epoxies reacting with amine decorated silica surfaces. These approaches have been shown to significantly increase the strength of aerogels with only a small effect on density or porosity. Though density is a prime predictor of properties such as strength and thermal conductivity for aerogels, it is becoming clear from previous studies that varying the silica backbone and size of the polymer cross-link independently can give rise to combinations of properties which cannot be predicted from density alone. Herein, we examine the effects of four processing parameters for producing this type of polymer cross-linked aerogel on properties of the resulting monoliths. We focus on the results of C-13 CP-MAS NMR which gives insight to the size and structure of polymer cross-link present in the monoliths, and relates the size of the cross-links to microstructure, mechanical properties and other characteristics of the materials obtained.

Structure-Property Relationships in Porous 3-D Nanostructures as a Function of Preparation Conditions: Isocyanate Cross-Linked Silica Aerogels

NASA Technical Reports Server (NTRS)

Meador, Mary Ann B.; Capadona, Lynn A.; McCorkle, Linda; Papadopoulos, Demetrios S.; Leventis, Nicholas

2007-01-01

Sol-gel derived silica aerogels are attractive candidates for many unique thermal, optical, catalytic, and chemical applications because of their low density and high mesoporosity. However, their inherent fragility has restricted use of aerogel monoliths to applications where they are not subject to any load. We have previously reported cross-linking the mesoporous silica structure of aerogels with di-isocyanates, styrenes or epoxies reacting with amine decorated silica surfaces. These approaches have been shown to significantly increase the strength of aerogels with only a small effect on density or porosity. Though density is a prime predictor of properties such as strength and thermal conductivity for aerogels, it is becoming clear from previous studies that varying the silica backbone and size of the polymer cross-link independently can give rise to combinations of properties which cannot be predicted from density alone. Herein, we examine the effects of four processing parameters for producing this type of polymer cross-linked aerogel on properties of the resulting monoliths. We focus on the results of 13C CP-MAS NMR which gives insight to the size and structure of polymer cross-link present in the monoliths, and relates the size of the cross-links to microstructure, mechanical properties and other characteristics of the materials obtained.

Development of SnS2/RGO nanosheet composite for cost-effective aqueous hybrid supercapacitors.

PubMed

Chauhan, Himani; Singh, Manoj K; Kumar, Praveen; Hashmi, Safir Ahmad; Deka, Sasanka

2017-01-13

The development of low cost supercapacitor cells with unique capacitive properties is essential for many domestic and industrial purposes. Here we report the first ever application of SnS 2 -reduced graphene oxide (SnS 2 /RGO) layered nanocomposite as a superior electrode material for symmetric aqueous hybrid supercapacitors. We synthesized SnS 2 /RGO nanocomposite comprised of nanosheets of SnS 2 and graphene oxide via a one-pot hydrothermal approach. in situ as-synthesized SnS 2 /RGO is devised for the first time to give high specific capacitance 500 Fg -1 , energy density 16.67 Wh kg -1 and power density 488 W kg -1 . The cell retains 95% charge/discharge cycle stability up to 1000 cycles. In-short, the SnS 2 /RGO nanosheet composite presented is a novel and advanced material for application in high stability moderate value hybrid supercapacitors. All the currently available surveys in literature state the potential applicability of SnS 2 as the anode material for reversible lithium/sodium ion batteries (LIBs/NIBs) but there is a lack of equivalent studies on electrochemical capacitors. We filled up this knowledge gap by the use of the same material in a cost-effective, highly active hybrid supercapacitor application by utilizing its pseudocapacitance property combined with the layered capacitance property of graphene sheets.

Characterization of pi-Conjugated Polymers for Transistor and Photovoltaic Applications

NASA Astrophysics Data System (ADS)

Paulsen, Bryan D.

pi-Conjugated polymers represent a unique class of optoelectronic materials. Being polymers, they are solution processable and inherently "soft" materials. This makes them attractive candidates for the production of roll-to-roll printed electronic devices on flexible substrates. The optical and electronic properties of pi-conjugated polymers are synthetically tunable allowing material sets to be tailored to specific applications. Two of the most heavily researched applications are the thin film transistor, the building block of electronic circuits, and the bulk heterojunction solar cell, which holds great potential as a renewable energy source. Key to developing commercially feasible pi-conjugated polymer devices is a thorough understanding of the electronic structure and charge transport behavior of these materials in relationship with polymer structure. Here this structure property relationship has been investigated through electrical and electrochemical means in concert with a variety of other characterization techniques and device test beds. The tunability of polymer optical band gap and frontier molecular orbital energy level was investigated in systems of vinyl incorporating statistical copolymers. Energy levels and band gaps are crucial parameters in developing efficient photovoltaic devices, with control of these parameters being highly desirable. Additionally, charge transport and density of electronic states were investigated in pi-conjugated polymers at extremely high electrochemically induced charge density. Finally, the effects of molecular weight on pi-conjugated polymer optical properties, energy levels, charge transport, morphology, and photovoltaic device performance was examined.

Multifunctional smart composites with integrated carbon nanotube yarn and sheet

NASA Astrophysics Data System (ADS)

Chauhan, Devika; Hou, Guangfeng; Ng, Vianessa; Chaudhary, Sumeet; Paine, Michael; Moinuddin, Khwaja; Rabiee, Massoud; Cahay, Marc; Lalley, Nicholas; Shanov, Vesselin; Mast, David; Liu, Yijun; Yin, Zhangzhang; Song, Yi; Schulz, Mark

2017-04-01

Multifunctional smart composites (MSCs) are materials that combine the good electrical and thermal conductivity, high tensile and shear strength, good impact toughness, and high stiffness properties of metals; the light weight and corrosion resistance properties of composites; and the sensing or actuation properties of smart materials. The basic concept for MSCs was first conceived by Daniel Inman and others about 25 years ago. Current laminated carbon and glass fiber polymeric composite materials have high tensile strength and are light in weight, but they still lack good electrical and thermal conductivity, and they are sensitive to delamination. Carbon nanotube yarn and sheets are lightweight, electrically and thermally conductive materials that can be integrated into laminated composite materials to form MSCs. This paper describes the manufacturing of high quality carbon nanotube yarn and sheet used to form MSCs, and integrating the nanotube yarn and sheet into composites at low volume fractions. Various up and coming technical applications of MSCs are discussed including composite toughening for impact and delamination resistance; structural health monitoring; and structural power conduction. The global carbon nanotube overall market size is estimated to grow from 2 Billion in 2015 to 5 Billion by 2020 at a CAGR of 20%. Nanotube yarn and sheet products are predicted to be used in aircraft, wind machines, automobiles, electric machines, textiles, acoustic attenuators, light absorption, electrical wire, sporting equipment, tires, athletic apparel, thermoelectric devices, biomedical devices, lightweight transformers, and electromagnets. In the future, due to the high maximum current density of nanotube conductors, nanotube electromagnetic devices may also become competitive with traditional smart materials in terms of power density.

Automatic Quantification of X-ray Computed Tomography Images of Cores: Method and Application to Shimokita Cores (Northeast Coast of Honshu, Japan)

NASA Astrophysics Data System (ADS)

Gaillot, P.

2007-12-01

X-ray computed tomography (CT) of rock core provides nondestructive cross-sectional or three-dimensional core representations from the attenuation of electromagnetic radiation. Attenuation depends on the density and the atomic constituents of the rock material that is scanned. Since it has the potential to non-invasively measure phase distribution and species concentration, X-ray CT offers significant advantages to characterize both heterogeneous and apparently homogeneous lithologies. In particular, once empirically calibrated into 3D density images, this scanning technique is useful in the observation of density variation. In this paper, I present a procedure from which information contained in the 3D images can be quantitatively extracted and turned into very-high resolution core logs and core image logs including (1) the radial and angular distributions of density values, (2) the histogram of distribution of the density and its related statistical parameters (average, 10- 25- 50, 75 and 90 percentiles, and width at half maximum), and (3) the volume, the average density and the mass contribution of three core fractions defined by two user-defined density thresholds (voids and vugs < 1.01 g/cc ≤ damaged core material < 1.25 g/cc < non-damaged core material). In turn, these quantitative outputs (1) allow the recognition of bedding and sedimentary features, as well as natural and coring-induced fractures, (2) provide a high-resolution bulk density core log, and (3) provide quantitative estimates of core voids and core damaged zones that can further be used to characterize core quality and core disturbance, and apply, where appropriate, volume correction on core physical properties (gamma-ray attenuation density, magnetic susceptibility, natural gamma radiation, non-contact electrical resistivity, P-wave velocity) acquired via Multi- Sensors Core loggers (MSCL). The procedure is illustrated on core data (XR-CT images, continuous MSCL physical properties and discrete Moisture and Density measurements) from the Hole C9001C drilled off-shore Shimokita (northeast coast of Honshu, Japan) during the shake-down cruise (08-11/2006) of the scientific drilling vessel, Chikyu.

A new limiting procedure for discontinuous Galerkin methods applied to compressible multiphase flows with shocks and interfaces

NASA Astrophysics Data System (ADS)

Henry de Frahan, Marc T.; Varadan, Sreenivas; Johnsen, Eric

2015-01-01

Although the Discontinuous Galerkin (DG) method has seen widespread use for compressible flow problems in a single fluid with constant material properties, it has yet to be implemented in a consistent fashion for compressible multiphase flows with shocks and interfaces. Specifically, it is challenging to design a scheme that meets the following requirements: conservation, high-order accuracy in smooth regions and non-oscillatory behavior at discontinuities (in particular, material interfaces). Following the interface-capturing approach of Abgrall [1], we model flows of multiple fluid components or phases using a single equation of state with variable material properties; discontinuities in these properties correspond to interfaces. To represent compressible phenomena in solids, liquids, and gases, we present our analysis for equations of state belonging to the Mie-Grüneisen family. Within the DG framework, we propose a conservative, high-order accurate, and non-oscillatory limiting procedure, verified with simple multifluid and multiphase problems. We show analytically that two key elements are required to prevent spurious pressure oscillations at interfaces and maintain conservation: (i) the transport equation(s) describing the material properties must be solved in a non-conservative weak form, and (ii) the suitable variables must be limited (density, momentum, pressure, and appropriate properties entering the equation of state), coupled with a consistent reconstruction of the energy. Further, we introduce a physics-based discontinuity sensor to apply limiting in a solution-adaptive fashion. We verify this approach with one- and two-dimensional problems with shocks and interfaces, including high pressure and density ratios, for fluids obeying different equations of state to illustrate the robustness and versatility of the method. The algorithm is implemented on parallel graphics processing units (GPU) to achieve high speedup.

Application of ASTAR(TM)/Precession Electron Diffraction Technique to Quantitatively Study Defects in Nanocrystalline Metallic Materials

NASA Astrophysics Data System (ADS)

Ghamarian, Iman

Nanocrystalline metallic materials have the potential to exhibit outstanding performance which leads to their usage in challenging applications such as coatings and biomedical implant devices. To optimize the performance of nanocrystalline metallic materials according to the desired applications, it is important to have a decent understanding of the structure, processing and properties of these materials. Various efforts have been made to correlate microstructure and properties of nanocrystalline metallic materials. Based on these research activities, it is noticed that microstructure and defects (e.g., dislocations and grain boundaries) play a key role in the behavior of these materials. Therefore, it is of great importance to establish methods to quantitatively study microstructures, defects and their interactions in nanocrystalline metallic materials. Since the mechanisms controlling the properties of nanocrystalline metallic materials occur at a very small length scale, it is fairly difficult to study them. Unfortunately, most of the characterization techniques used to explore these materials do not have the high enough spatial resolution required for the characterization of these materials. For instance, by applying complex profile-fitting algorithms to X-ray diffraction patterns, it is possible to get an estimation of the average grain size and the average dislocation density within a relatively large area. However, these average values are not enough for developing meticulous phenomenological models which are able to correlate microstructure and properties of nanocrystalline metallic materials. As another example, electron backscatter diffraction technique also cannot be used widely in the characterization of these materials due to problems such as relative poor spatial resolution (which is 90 nm) and the degradation of Kikuchi diffraction patterns in severely deformed nano-size grain metallic materials. In this study, ASTAR(TM)/precession electron diffraction is introduced as a relatively new orientation microscopy technique to characterize defects (e.g., geometrically necessary dislocations and grain boundaries) in challenging nanocrystalline metallic materials. The capability of this characterization technique to quantitatively determine the dislocation density distributions of geometrically necessary dislocations in severely deformed metallic materials is assessed. Based on the developed method, it is possible to determine the distributions and accumulations of dislocations with respect to the nearest grain boundaries and triple junctions. Also, the competency of this technique to study the grain boundary character distributions of nanocrystalline metallic materials is presented.

Cyanate Ester and Phthalonitrile Impregnated Carbon Ablative TPS

NASA Technical Reports Server (NTRS)

Boghozian, Tane; Stackpoole, Margaret M.; Gasch, Matt

2016-01-01

Phenolic resin has extensive heritage as a TPS (Thermal Protection Systems) material, however, alternative resin systems such as Cyanate Ester and Phthalonitrile may offer improved performance compared to state-of-the-art phenolic resin. These alternative resin systems may have higher char yield, higher char strength, lower thermal conductivity and improved mechanical properties. In current work at NASA Ames alternative resin systems were uniformly infused into fibrous substrates and preliminary properties characterized. The density of the cyanate ester infused in fibrous substrate ranged from 0.25-0.3 grams per cubic centimeter compared to PICA (Phenolic resin impregnated carbon ablative) having a density of approximately 0.25 grams per cubic centimeter. The density of Phthalonitrile varies from 0.22-0.25 grams per cubic centimeter. Initial formulations of these new resin systems were recently tested at the LARC HyMETs (Hypersonic Materials Environmental Test System) facility to evaluate their performance and data such as back face temperature, char yield, and recession are compared to PICA. Cyanate Ester and Phthalonitrile impregnated carbon ablative samples showed comparable performance to phenolic resin impregnated carbon ablative samples.

Structure and luminescence properties of Dy 2O 3 doped bismuth-borate glasses

DOE PAGES

Mugoni, Consuelo; Gatto, C.; Pla-Dalmau, A.; ...

2017-07-05

In this study heavy bismuth-borate glasses were studied as host matrices of Dy 2O 3 rare earth, for potential application as scintillator materials in high energy physics experiments and in general radiation detection systems. Glass matrices were prepared from 20BaO-xBi 2O 3-(80-x)B 2O 3 (x = 20, 30, 40 mol%) ternary systems and synthesized by the melt-quenching method at different temperatures in order to obtain high density and high transparency in the UV/Vis range. Particularly, the glass manifesting the higher transparency and with sufficiently high density was doped with Dy 2O 3 (2.5 and 5 mol%) in order to inducemore » the luminescence characteristics. The effects of Bi 2O 3 and Dy 2O 3 on density, thermal behaviour, transmission as well as luminescence properties under UV excitation, were investigated. The experimental results show that the synthesized glasses can be considered promising candidate materials as dense scintillators, due to the Dy 3 + centres emission.« less

Evaluation of material properties and compression characteristics of Assam Bora rice flours as a directly compressible vehicle in tablet formulation.

PubMed

Ahmad, Mohammad Zaki; Akhter, Sohail; Dhiman, Ishita; Sharma, Poonam; Verma, Reena

2013-02-01

The mechanical properties and compaction characteristics of different varieties of Assam Bora rice flours (ABRFs) were evaluated and compared with those of official Starch 1500®. The material properties and compression characteristics of Assam Bora rice flours were studied by Heckel and Kawakita analysis. The influences of physical and geometrical properties of ABRFs were evaluated with regard to their compression properties. The mechanical properties, such as toughness and Young's modulus of ABRFs were also compared with that of Starch 1500®. The novel ABRFs reflect better physical characteristics such as higher bulk and tap densities, less porosity, better powder packing ability, large surface area, and improved flowability. ABRFs were the least sensitive material to magnesium stearate, and blending time did not affect its compactibility. Their onset of plastic deformation and strain rate sensitivity as compared to that of Starch 1500® demonstrate its potential use as a directly compressible vehicle for tablet. The experimental ABRFs showed superior properties to official Starch 1500® in many cases and could serve as suitable alternatives for particular purposes.

Thermophysical properties of hydrophobised lime plaster - Experimental analysis of moisture effect

NASA Astrophysics Data System (ADS)

Pavlíková, Milena; Pernicová, Radka; Pavlík, Zbyšek

2016-07-01

Lime plasters are the most popular finishing materials in renewal of historical buildings and culture monuments. Because of their limited durability, new materials and design solutions are investigated in order to improve plasters performance in harmful environmental conditions. For the practical use, the plasters mechanical resistivity and the compatibility with substrate are the most decisive material parameters. However, also plasters hygric and thermal parameters affecting the overall hygrothermal function of the renovated structures are of the particular importance. On this account, the effect of moisture content on the thermophysical properties of a newly designed lime plasters containing hydrophobic admixture is analysed in the paper. For the comparative purposes, the reference lime and cement-lime plasters are tested as well. Basic characterization of the tested materials is done using bulk density, matrix density, and porosity measurements. Thermal conductivity and volumetric heat capacity in the broad range of moisture content are experimentally accessed using a transient impulse method. The obtained data reveals the significant increase of the both studied thermal parameters with increasing moisture content and gives information on plasters behaviour in a highly humid environment and/or in the case of their possible direct contact with liquid water. The accessed material parameters will be stored in a material database, where can find use as an input data for computational modelling of coupled heat and moisture transport in this type of porous building materials.

Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

PubMed

Hafner, Jürgen

2010-09-29

During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

Simulation and Analysis of Mechanical Properties of Silica Aerogels: From Rationalization to Prediction

PubMed Central

Ma, Hao; Zheng, Xiaoyang; Luo, Xuan; Yang, Fan

2018-01-01

Silica aerogels are highly porous 3D nanostructures and have exhibited excellent physio-chemical properties. Although silica aerogels have broad potential in many fields, the poor mechanical properties greatly limit further applications. In this study, we have applied the finite volume method (FVM) method to calculate the mechanical properties of silica aerogels with different geometric properties such as particle size, pore size, ligament diameter, etc. The FVM simulation results show that a power law correlation existing between relative density and mechanical properties (elastic modulus and yield stress) of silica aerogels, which are consistent with experimental and literature studies. In addition, depending on the relative densities, different strategies are proposed in order to synthesize silica aerogels with better mechanical performance by adjusting the distribution of pore size and ligament diameter of aerogels. Finally, the results suggest that it is possible to synthesize silica aerogels with ultra-low density as well as high strength and stiffness as long as the textural features are well controlled. It is believed that the FVM simulation methodology could be a valuable tool to study mechanical performance of silica aerogel based materials in the future. PMID:29385745

Simulation and Analysis of Mechanical Properties of Silica Aerogels: From Rationalization to Prediction.

PubMed

Ma, Hao; Zheng, Xiaoyang; Luo, Xuan; Yi, Yong; Yang, Fan

2018-01-30

Silica aerogels are highly porous 3D nanostructures and have exhibited excellent physio-chemical properties. Although silica aerogels have broad potential in many fields, the poor mechanical properties greatly limit further applications. In this study, we have applied the finite volume method (FVM) method to calculate the mechanical properties of silica aerogels with different geometric properties such as particle size, pore size, ligament diameter, etc. The FVM simulation results show that a power law correlation existing between relative density and mechanical properties (elastic modulus and yield stress) of silica aerogels, which are consistent with experimental and literature studies. In addition, depending on the relative densities, different strategies are proposed in order to synthesize silica aerogels with better mechanical performance by adjusting the distribution of pore size and ligament diameter of aerogels. Finally, the results suggest that it is possible to synthesize silica aerogels with ultra-low density as well as high strength and stiffness as long as the textural features are well controlled. It is believed that the FVM simulation methodology could be a valuable tool to study mechanical performance of silica aerogel based materials in the future.

Mechanical testing and modelling of carbon-carbon composites for aircraft disc brakes

NASA Astrophysics Data System (ADS)

Bradley, Luke R.

The objective of this study is to improve the understanding of the stress distributions and failure mechanisms experienced by carbon-carbon composite aircraft brake discs using finite element (FE) analyses. The project has been carried out in association with Dunlop Aerospace as an EPSRC CASE studentship. It therefore focuses on the carbon-carbon composite brake disc material produced by Dunlop Aerospace, although it is envisaged that the approach will have broader applications for modelling and mechanical testing of carbon-carbon composites in general. The disc brake material is a laminated carbon-carbon composite comprised of poly(acrylonitrile) (PAN) derived carbon fibres in a chemical vapour infiltration (CVI) deposited matrix, in which the reinforcement is present in both continuous fibre and chopped fibre forms. To pave the way for the finite element analysis, a comprehensive study of the mechanical properties of the carbon-carbon composite material was carried out. This focused largely, but not entirely, on model composite materials formulated using structural elements of the disc brake material. The strengths and moduli of these materials were measured in tension, compression and shear in several orientations. It was found that the stress-strain behaviour of the materials were linear in directions where there was some continuous fibre reinforcement, but non-linear when this was not the case. In all orientations, some degree of non-linearity was observed in the shear stress-strain response of the materials. However, this non-linearity was generally not large enough to pose a problem for the estimation of elastic moduli. Evidence was found for negative Poisson's ratio behaviour in some orientations of the material in tension. Additionally, the through-thickness properties of the composite, including interlaminar shear strength, were shown to be positively related to bulk density. The in-plane properties were mostly unrelated to bulk density over the range of densities of the tested specimens.Two types of FE model were developed using a commercially available program. The first type was designed to analyse the model composite materials for comparison with mechanical test data for the purpose of validation of the FE model. Elastic moduli predicted by this type of FE model showed good agreement with the experimentally measured elastic moduli of the model composite materials. This result suggested that the use of layered FE models, which rely upon an isostrain assumption between the layers, can be useful in predicting the elastic properties of different lay-ups of the disc brake material.The second type of FE model analysed disc brake segments, using the experimentally measured bulk mechanical properties of the disc brake material. This FE model approximated the material as a continuum with in-plane isotropy but with different properties in the through-thickness direction. In order to validate this modelling approach, the results of the FE analysis were compared with mechanical tests on disc brake segments, which were loaded by their drive tenons in a manner intended to simulate in-service loading. The FE model showed good agreement with in-plane strains measured on the disc tenon face close to the swept area of the disc, but predicted significantly higher strains than those experimentally measured on the tenon fillet curve. This discrepancy was attributed to the existence of a steep strain gradient on the fillet curve.

Design and Properties Prediction of AMCO3F by First-Principles Calculations.

PubMed

Tian, Meng; Gao, Yurui; Ouyang, Chuying; Wang, Zhaoxiang; Chen, Liquan

2017-04-19

Computer simulation accelerates the rate of identification and application of new materials. To search for new materials to meet the increasing demands of secondary batteries with higher energy density, the properties of some transition-metal fluorocarbonates ([CO 3 F] 3- ) were simulated in this work as cathode materials for Li- and Na-ion batteries based on first-principles calculations. These materials were designed by substituting the K + ions in KCuCO 3 F with Li + or Na + ions and the Cu 2+ ions with transition-metal ions such as Fe 2+ , Co 2+ , Ni 2+ , and Mn 2+ ions, respectively. The phase stability, electronic conductivity, ionic diffusion, and electrochemical potential of these materials were calculated by first-principles calculations. After taking comprehensive consideration of the kinetic and thermodynamic properties, LiCoCO 3 F and LiFeCO 3 F are believed to be promising novel cathode materials in all of the calculated AMCO 3 F (A = Li and Na; M = Fe, Mn, Co, and Ni). These results will help the design and discovery of new materials for secondary batteries.

Optimization of BI test parameters to investigate mechanical properties of Grade 92 steel

NASA Astrophysics Data System (ADS)

Barbadikar, Dipika R.; Vincent, S.; Ballal, Atul R.; Peshwe, Dilip R.; Mathew, M. D.

2018-04-01

The ball indentation (BI) testing is used to evaluate the tensile properties of materials namely yield strength, strength coefficient, ultimate tensile strength, and strain hardening exponent. The properties evaluated depend on a number of BI test parameters. These parameters include the material constants like yield slope (YS), constraint factor (CF), yield offset parameter (YOP). Number of loading/unloading cycles, preload, indenter size and depth of penetration of indenter also affects the properties. In present investigation the effect of these parameters on the stress-strain curve of normalized and tempered Grade 92 steel is evaluated. Grade 92 is a candidate material for power plant application over austenitic stainless steel and derives its strength from M23C6, MX precipitates and high dislocation density. CF, YS and YOP changed the strength properties considerably. Indenter size effect resulted in higher strength for smaller indenter. It is suggested to use larger indenter diameter and higher number of loading cycles for GRADE 92 steel to get best results using BI technique.

A superconducting battery material: Lithium gold boride (LiAu3B)

NASA Astrophysics Data System (ADS)

Aydin, Sezgin; Şimşek, Mehmet

2018-04-01

The superconducting and potential cathode material properties of ternary boride of LiAu3B have been investigated by density functional first principles. The Li-concentration effects on the actual electronic and structural properties, namely the properties of LixAu9B3 (x = 0, 1, 2) sub-systems are studied. It is remarkably shown that the existence of Li-atoms has no considerable effect on the structural properties of Au-B skeleton in LiAu3B. Then, it can be offered as a potential cathode material for Li-ion batteries with the very small volume deviation of 0.42%, and the suitable average open circuit voltage of ∼1.30 V. Furthermore, the vibrational and superconducting properties such as electron-phonon coupling constant (λ) and critical temperature (Tc) of LiAu3B are studied. The calculated results suggest that LiAu3B should be a superconductor with Tc ∼5.8 K, also.

Seeded Reaction Waves in Composites: Fast Structure Transforming Materials that Respond to Energetic Stimuli

DTIC Science & Technology

2016-10-21

grafting density is a key factor in the design of self - healing composite materials. There were two hypotheses that might help explain how the grafting...its physical properties. Herein we report several mechanisms by which autonomic material self -protection may be real ized. The incorporation of...network rapidly forms an endoskeletal structure within a flexible rubber , stiffening it up to 18x. Polymer seed particles have also been developed

DOE Office of Scientific and Technical Information (OSTI.GOV)

NREL developed a modeling and experimental strategy to characterize thermal performance of materials. The technique provides critical data on thermal properties with relevance for electronics packaging applications. Thermal contact resistance and bulk thermal conductivity were characterized for new high-performance materials such as thermoplastics, boron-nitride nanosheets, copper nanowires, and atomically bonded layers. The technique is an important tool for developing designs and materials that enable power electronics packaging with small footprint, high power density, and low cost for numerous applications.

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

NASA Astrophysics Data System (ADS)

Jahangiri, Soran; Mosey, Nicholas J.

2018-01-01

Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

Ultra-stiff metallic glasses through bond energy density design.

PubMed

Schnabel, Volker; Köhler, Mathias; Music, Denis; Bednarcik, Jozef; Clegg, William J; Raabe, Dierk; Schneider, Jochen M

2017-07-05

The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co 33.0 Ta 3.5 B 63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å -3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

Morphological and performance measures of polyurethane foams using X-ray CT and mechanical testing.

PubMed

Patterson, Brian M; Henderson, Kevin; Gilbertson, Robert D; Tornga, Stephanie; Cordes, Nikolaus L; Chavez, Manuel E; Smith, Zachary

2014-08-01

Meso-scale structure in polymeric foams determines the mechanical properties of the material. Density variations, even more than variations in the anisotropic void structure, can greatly vary the compressive and tensile response of the material. With their diverse use as both a structural material and space filler, polyurethane (PU) foams are widely studied. In this manuscript, quantitative measures of the density and anisotropic structure are provided by using micro X-ray computed tomography (microCT) to better understand the results of mechanical testing. MicroCT illustrates the variation in the density, cell morphology, size, shape, and orientation in different regions in blown foam due to the velocity profile near the casting surface. "Interrupted" in situ imaging of the material during compression of these sub-regions indicates the pathways of the structural response to the mechanical load and the changes in cell morphology as a result. It is found that molded PU foam has a 6 mm thick "skin" of higher density and highly eccentric morphological structure that leads to wide variations in mechanical performance depending upon sampling location. This comparison is necessary to understand the mechanical performance of the anisotropic structure.

A Model of Thermal Aging of Hyper-Elastic Materials with an Application to Natural Rubber

NASA Astrophysics Data System (ADS)

Korba, Ahmed G.

Understanding the degradation of material properties and stress-strain behavior of rubber-like materials that has been exposed to elevated temperature is essential for rubber among components design and lifetime prediction. The complexity of the relationship between hyper-elastic materials, crosslinking density, and chemical composition present a difficult problem for the accurate prediction of mechanical properties under thermal aging. In the first part of the current research, a new and relatively simple mathematical formulation is presented to expresses the change in material properties of natural rubber subjected to various elevated temperatures and aging times. The aging temperatures ranged from 76.7 °C to 115.0 °C, and the aging times ranged from 0 to 600 hours. Based on the experimental data, the natural rubber mechanical properties under thermal aging showed a similar behavior to the rate of change of the crosslinking density (CLD) with aging time and temperature as determined as of the research. Three mechanical properties have been chosen to be studied: the ultimate tensile strength, the fracture stretch value, and the secant modulus at 11.0% strain. The proposed phenomenological model relates the mechanical properties with the rate of change of the CLD based on a form of Arrhenius equation. The proposed equations showed promising results compared to the experimental data with an acceptable error margin of less than 10% in most of the cases studied. In the second part of the current research, a closed form set of equations that was based on basic continuum mechanics assumptions has been proposed to define the material stress-strain behavior of natural rubber as an application of hyper-elastic materials. The proposed formulas include the influence of aging time and temperature. The newly proposed "Wight Function Based" (WFB) method has been verified against the historic Treloar's test data for uni-axial, bi-axial and pure shear loadings of Treloar's vulcanized rubber material, showing a promising level of confidence compared to the Ogden and the Yeoh methods. Tensile testing was performed on strip specimens that were thermally aged then subjected uni-axial tension and hardness tests. A non-linear least square optimization tool in Matlab (Lscurvefitt) was used for all fitting purposes.

Mechanical properties of novel forms of graphyne under strain: A density functional theory study

NASA Astrophysics Data System (ADS)

Majidi, Roya

2017-06-01

The mechanical properties of two forms of graphyne sheets named α-graphyne and α2-graphyne under uniaxial and biaxial strains were studied. In-plane stiffness, bulk modulus, and shear modulus were calculated based on density functional theory. The in-plane stiffness, bulk modulus, and shear modulus of α2-graphyne were found to be larger than that of α-graphyne. The maximum values of supported uniaxial and biaxial strains before failure were determined. The α-graphyne was entered into the plastic region with the higher magnitude of tension in comparison to α2-graphyne. The mechanical properties of α-graphyne family revealed that these forms of graphyne are proper materials for use in nanomechanical applications.

PICA Variants with Improved Mechanical Properties

NASA Technical Reports Server (NTRS)

Thornton, Jeremy; Ghandehari, Ehson M.; Fan, Wenhong; Stackpoole, Margaret; Chavez-Garcia, Jose

2011-01-01

Phenolic Impregnated Carbon Ablator (PICA) is a member of the family of Lightweight Ceramic Ablators (LCAs) and was developed at NASA Ames Research Center as a thermal protection system (TPS) material for the Stardust mission probe that entered the Earth s atmosphere faster than any other probe or vehicle to date. PICA, carbon fiberform base and phenolic polymer, shows excellent thermal insulative properties at heating rates from about 250 W/sq cm to 1000 W/sq cm. The density of standard PICA - 0.26 g/cu cm to 0.28 g/cu cm - can be changed by changing the concentration of the phenolic resin. By adding polymers to the phenolic resin before curing it is possible to significantly improve the mechanical properties of PICA without significantly increasing the density.

Self-compacting concrete with sugarcane bagasse ash – ground blast furnace slag blended cement: fresh properties

NASA Astrophysics Data System (ADS)

Le, Duc-Hien; Sheen, Yeong-Nain; Ngoc-Tra Lam, My

2018-04-01

In this investigation, major properties in fresh state of self-compacting concrete (SCC) developed from sugarcane bagasse ash and granulated blast furnace slag as supplementary cementitious materials were examined through an experimental work. There were four mix groups (S0, BA10, BA20, and BA30) containing different cement replacing levels; and totally, 12 SCC mixtures and one control mixture were provided for the test. Fresh properties of the proposed SCC were evaluated through measurement of the density, slump, slump-flow, V-funnel test, T500 slump, Box-test, and setting time. The testing results indicated that replacing either SBA and/or BFS to OPC in SCC mixtures led to lower density, lesser flowability, and longer hardening times.

Development of orthotropic birefringent materials for photoelastic stress analysis

NASA Technical Reports Server (NTRS)

Daniel, I. M.; Niiro, T.; Koller, G. M.

1981-01-01

Materials were selected and fabrication procedures developed for orthotropic birefringent materials. An epoxy resin (Maraset 658/558 system) was selected as the matrix material. Fibers obtained from style 3733 glass cloth and type 1062 glass roving were used as reinforcement. Two different fabrication procedures were used. In the first one, layers of unidirectional fibers removed from the glass cloth were stacked, impregnated with resin, bagged and cured in the autoclave at an elevated temperature. In the second procedure, the glass roving was drywound over metal frames, impregnated with resin and cured at room temperature under pressure and vacuum in an autoclave. Unidirectional, angle-ply and quasi-isotropic laminates of two thicknesses and with embedded flaws were fabricated. The matrix and the unidirectional glass/epoxy material were fully characterized. The density, fiber volume ratio, mechanical, and optical properties were determined. The fiber volume ratio was over 0.50. Birefringent properties were in good agreement with predictions based on a stress proportioning concept and also, with one exception, with properties predicted by a finite element analysis.

Mapping in vitro local material properties of intact and disrupted virions at high resolution using multi-harmonic atomic force microscopy.

PubMed

Cartagena, Alexander; Hernando-Pérez, Mercedes; Carrascosa, José L; de Pablo, Pedro J; Raman, Arvind

2013-06-07

Understanding the relationships between viral material properties (stiffness, strength, charge density, adhesion, hydration, viscosity, etc.), structure (protein sub-units, genome, surface receptors, appendages), and functions (self-assembly, stability, disassembly, infection) is of significant importance in physical virology and nanomedicine. Conventional Atomic Force Microscopy (AFM) methods have measured a single physical property such as the stiffness of the entire virus from nano-indentation at a few points which severely limits the study of structure-property-function relationships. We present an in vitro dynamic AFM technique operating in the intermittent contact regime which synthesizes anharmonic Lorentz-force excited AFM cantilevers to map quantitatively at nanometer resolution the local electro-mechanical force gradient, adhesion, and hydration layer viscosity within individual φ29 virions. Furthermore, the changes in material properties over the entire φ29 virion provoked by the local disruption of its shell are studied, providing evidence of bacteriophage depressurization. The technique significantly generalizes recent multi-harmonic theory (A. Raman, et al., Nat. Nanotechnol., 2011, 6, 809-814) and enables high-resolution in vitro quantitative mapping of multiple material properties within weakly bonded viruses and nanoparticles with complex structure that otherwise cannot be observed using standard AFM techniques.

Role of cold isostatic pressing in the formation of the properties of ZrO{sub 2}-base ceramics obtained from ultradisperse powders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akimov, G.Y.; Prokhorov, I.Y.; Gorelik, I.V.

1995-09-01

The physicomechanical properties of ceramics obtained from plasmachemical and sol-gel powders of partially stabilized (3% Y{sub 2}O{sub 3}) zirconia (PSZ) and its compositions with 20% Al{sub 2}O{sub 3} by cold isostatic pressing (CIP) at a pressure of at most 2 GPa and sintering at 1300-1650{degrees}C are investigated. It is established that plasmachemical PSZ exhibits its best properties (K{sub 1c} = 7.8 MPa {center_dot} m{sup 1/2}, a strength of 650 MPa) only after complete disintegration at a CIP of 0.1 GPa and a sintering temperature of 1650{degrees}C, when the material is sintered to a density of 5.5 g/cm{sup 3}. After partialmore » stabilization and CIP at 0.1 GPa the plasmachemical composition of PSZ + 20% Al{sub 2}O{sub 3} is sintered at 1650{degrees}C to a density of 4.7 g/cm{sup 3}, but has K{sub 1c} = 8.5 MPa {center_dot} m{sup 1/2} and a strength of 700 MPa. The deagglomerated sol-gel powder exhibits properties at a level of K{sub 1c} = 12.4 MPa {center_dot} m{sup 1/2} and a strength of 950 MPa at a density above 6.0 g/cm{sup 3} after CIP at 0.3 GPa and sintering at 1450{degrees}C. The latter obviously has the best mechanical properties of all the investigated materials.« less

Modeling of heat transfer in compacted machining chips during friction consolidation process

NASA Astrophysics Data System (ADS)

Abbas, Naseer; Deng, Xiaomin; Li, Xiao; Reynolds, Anthony

2018-04-01

The current study aims to provide an understanding of the heat transfer process in compacted aluminum alloy AA6061 machining chips during the friction consolidation process (FCP) through experimental investigations and mathematical modelling and numerical simulation. Compaction and friction consolidation of machining chips is the first stage of the Friction Extrusion Process (FEP), which is a novel method for recycling machining chips to produce useful products such as wires. In this study, compacted machining chips are modelled as a continuum whose material properties vary with density during friction consolidation. Based on density and temperature dependent thermal properties, the temperature field in the chip material and process chamber caused by frictional heating during the friction consolidation process is predicted. The predicted temperature field is found to compare well with temperature measurements at select points where such measurements can be made using thermocouples.

Amorphous microcellular polytetrafluoroethylene foam film

NASA Astrophysics Data System (ADS)

Tang, Chongzheng

1991-11-01

We report herein the preparation of novel low-density ultramicrocellular fluorocarbon foams and their application. These fluorocarbon foams are of interest for the biochemistry arena in numerous applications including foodstuff, pharmacy, wine making, beer brewery, fermentation medical laboratory, and other processing factories. All of those require good quality processing programs in which, after eliminating bacterium and virus, compressed air is needed. Ordinarily, compressed air contains bacterium and virus, its size is 0.01 - 2 micrometers fluorocarbon foam films. Having average porous diameter 0.04 - 0.1 micrometers , these are stable to high temperature (280 degree(s)C) and chemical environments, and generally have good engineering and mechanical properties (e.g., low coefficient of thermal expansion, high modulus, and good dimensional stability). Our new process for preparing low density fluorocarbon foams provides materials with unique properties. As such, they offer the possibility for being superior to earlier materials for a number of the filter applications mentioned.

Epoxidized Natural Rubber/Chitosan Network Binder for Silicon Anode in Lithium-Ion Battery.

PubMed

Lee, Sang Ha; Lee, Jeong Hun; Nam, Dong Ho; Cho, Misuk; Kim, Jaehoon; Chanthad, Chalathorn; Lee, Youngkwan

2018-05-16

Polymeric binder is extremely important for Si-based anode in lithium-ion batteries due to large volume variation during charging/discharging process. Here, natural rubber-incorporated chitosan networks were designed as a binder material to obtain both adhesion and elasticity. Chitosan could strongly anchor Si particles through hydrogen bonding, while the natural rubber could stretch reversibly during the volume variation of Si particles, resulting in high cyclic performance. The prepared electrode exhibited the specific capacities of 1350 mAh/g after 1600 cycles at the current density of 8 A/g and 2310 mAh/g after 500 cycles at the current density of 1 A/g. Furthermore, the cycle test with limiting lithiation capacity was conducted to study the optimal binder properties at varying degree of the volume expansion of silicon, and it was found that the elastic property of binder material was strongly required when the large volume expansion of Si occurred.

Multifunctional mussel-inspired copolymerized epigallocatechin gallate (EGCG)/arginine coating: the potential as an ad-layer for vascular materials.

PubMed

Luo, Rifang; Tang, Linlin; Xie, Lingxia; Wang, Jin; Huang, Nan; Wang, Yunbing

2016-12-01

Surface properties are considered to be important factors in addressing proper functionalities. In this paper, a multifunctional mussel-inspired coating was prepared via the direct copolymerization of epigallocatechin gallate (EGCG) and arginine. The coating formation was confirmed by X-ray photoelectron spectroscopy and Fourier transform infrared spectra. The EGCG/arginine coating contained diverse functional groups like amines, phenols and carboxyls, whose densities were also tunable. Such mussel-inspired coating could also be applied as an ad-layer for its secondary reactivity, demonstrated by quartz crystal microbalance technique. Moreover, the tunable surface density of phenols showed potential ability in modulating endothelial cell and smooth muscle cell viability. The coatings rich in phenols presented excellent free radical scavenging property. Current results strongly indicated the potential of EGCG/arginine coatings to be applied as an ad-layer for vascular materials.

Properties of Residue from Olive Oil Extraction as a Raw Material for Sustainable Construction Materials. Part I: Physical Properties

PubMed Central

Díaz-García, Almudena; Martínez-García, Carmen; Cotes-Palomino, Teresa

2017-01-01

Action on climate, the environment, and the efficient use of raw materials and resources are important challenges facing our society. Against this backdrop, the construction industry must adapt to new trends and environmentally sustainable construction systems, thus requiring lines of research aimed at keeping energy consumption in new buildings as low as possible. One of the main goals of this research is to efficiently contribute to reducing the amount of residue from olive oil extraction using a two-phase method. This can be achieved by producing alternative structural materials to be used in the construction industry by means of a circular economy. The technical feasibility of adding said residue to ceramic paste was proven by analyzing the changes produced in the physical properties of the paste, which were then compared to the properties of the reference materials manufactured with clay without residue. Results obtained show that the heating value of wet pomace can contribute to the thermal needs of the sintering process, contributing 30% of energy in pieces containing 3% of said material. Likewise, adding larger amounts of wet pomace to the clay body causes a significant decrease in bulk density values. PMID:28772461

Morphology and properties of wood-fiber reinforced blends of recycled polystyrene and polyethylene

Treesearch

John Simonsen; Timothy G. Rials

1996-01-01

Material properties of composites produced from recycled plastics and recycled wood fiber were compared. A blend of high-density polyethylene and polystyrene was used as a simulated mixed plastic. Stiffness was generally improved by the addition of fiber, as expected, but brittleness also increased. Pre-treatment of the wood filler with phenol-formaldehyde resins did...

Phase structure and properties of poly(ethylene terephthalate)/polyethylene based on recycled materials

Treesearch

Yong Lei; Qinglin Wu; Craig M. Clemons; Weihong Guo

2009-01-01

Blends based on recycled high density polyethylene (R-HDPE) and recycled poly(ethylene terephthalate) (R-PET) were made through reactive extrusion. The effects of maleated polyethylene (PE-g-MA), triblock copolymer of styrene and ethylene/butylene (SEBS), and 4,40-methylenedi(phenyl isocyanate) (MDI) on blend properties were studied. The 2% PE-g-MA improved the...

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

PubMed

Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

2016-08-24

As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

Properties of carbon composite paper derived from coconut coir as a function of polytetrafluoroethylene content

NASA Astrophysics Data System (ADS)

Destyorini, Fredina; Indriyati; Indayaningsih, Nanik; Prihandoko, Bambang; Zulfia Syahrial, Anne

2018-03-01

The carbon composite papers were produced by utilizing carbon materials from coconut coir. In the present work, carbon composite papers (CCP) were prepared by mixing carbon materials in the form of powder and fibre with polymer (ethylene vinyl acetate and polyethylene glycol) in xylene at 100°C. Then, polytetrafluoroethylene (PTFE) with different content was used to treat the surface of CCP. The properties of PTFE-coated CCP were analysed by means of contact angle measurement, tensile testing, porosity, density, and electrical conductivity measurements. As expected, all CCP’s surfaces treated with PTFE were found to be hydrophobic with contact angle >120° and relatively constant during 60 minutes measurement. Furthermore, water contact angle, density, and mechanical properties of CCP generally increase with increasing PTFE content. However, the porosity and electrical conductivity of CCP decrease slightly as the PTFE content increased from 0 wt% to 30 wt%. Based on the observation and analysis, the optimum PTFE content on CCP was 20 %, in which the mechanical properties and hydrophobicity behaviour were improved significantly, but it was only caused a very small drop in porosity and electrical conductivity

Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach.

PubMed

Kim, Sunghee; Kim, Ki Chul; Lee, Seung Woo; Jang, Seung Soon

2016-07-27

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications. In this work, we study the thermodynamic and redox properties of graphene functionalized with carbonyl and hydroxyl groups, and the evolution of these properties with the number, types and distribution of functional groups by employing the density functional theory method. It is found that the redox potential of the functionalized graphene is sensitive to the types, number, and distribution of oxygen functional groups. First, the carbonyl group induces higher redox potential than the hydroxyl group. Second, more carbonyl groups would result in higher redox potential. Lastly, the locally concentrated distribution of the carbonyl group is more beneficial to have higher redox potential compared to the uniformly dispersed distribution. In contrast, the distribution of the hydroxyl group does not affect the redox potential significantly. Thermodynamic investigation demonstrates that the incorporation of carbonyl groups at the edge of graphene is a promising strategy for designing thermodynamically stable positive electrode materials with high redox potentials.

Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material.

PubMed

Wang, Fang; Du, Hongchen; Zhang, Jianying; Gong, Xuedong

2011-10-27

Studies have suggested that octanitrocubane (ONC) is one of the most powerful non-nuclear high energy density material (HEDM) currently known. 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane (TNTAC) studied in this work may also be a novel HEDM due to its high nitrogen content and crystal density. Density functional theory and molecular mechanics methods have been employed to study the crystal structure, IR spectrum, electronic structure, thermodynamic properties, gas-phase and condensed-phase heat of formation, detonation performance, and pyrolysis mechanism of TNTAC. The TNTAC has a predicted density of about 2.12 g/cm(3), and its detonation velocity (10.42 km/s) and detonation pressure (52.82 GPa) are higher than that of ONC. The crystalline packing is P2(1)2(1)2(1), and the corresponding cell parameters are Z = 4, a = 8.87 Å, b = 8.87 Å, and c = 11.47 Å. Both the density of states of the predicted crystal and the bond dissociation energy of the molecule in gas phase show that the cage C-N bond is the trigger bond during thermolysis. The activation energy of the pyrolysis initiation reaction obtained from the B3LYP/6-311++G(2df,2p) level is 125.98 kJ/mol, which indicates that TNTAC meets the thermal stability request as an exploitable HEDM.

Characterization of the Dynamic Material Properties of Magnetostrictive Terfenol-D

NASA Technical Reports Server (NTRS)

Calkins, Frederick T.; Flatau, Alison B.; Hall, David L.

1996-01-01

A major limitation in use of electromagnetic and/or magnetomechanical models for design of Terfenol-D actuators is the lack of reliable material property data for Terfenol-D. In particular data on the performance of Terfenol-D as employed in a transducer, operating under real world dynamic conditions is needed. To provide this information, Terfenol-D rod properties need to be measured under as run prestressed and magnetically biased states. Using a Terfenol-D actuator, the following properties can be measured and/or calculated: mechanical quality factor, speed of sound in the material, the resonant frequency, the anti-resonant frequency, two magnetic permeabilities (one at constant stress and one at constant strain), two Young's moduli (one at constant amplitude applied magnetic field and one at constant amplitude magnetic flux density in the material), the magnetomechanical coupling, and the axial strain coefficient. The development of the material properties measurements and calculations is based on the model of low signal, linear, magnetostriction from Clark, the linear transduction equations for a transducer from Hunt, and a one degree of freedom mechanical model of the transducer. The electrical impedance and admittance mobility loops are used to determine the resonant, anti-resonant, and half power point frequencies. The rest of the material properties indicated above can then be calculated using these frequencies, acceleration from an accelerometer mounted on the actuator arm, and readily measurable transducer and Terfenol-D rod parameters.

Chemistry and Processing of Nanostructured Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fox, G A; Baumann, T F; Hope-Weeks, L J

2002-01-18

Nanostructured materials can be formed through the sol-gel polymerization of inorganic or organic monomer systems. For example, a two step polymerization of tetramethoxysilane (TMOS) was developed such that silica aerogels with densities as low as 3 kg/m{sup 3} ({approx} two times the density of air) could be achieved. Organic aerogels based upon resorcinol-formaldehyde and melamine-formaldehyde can also be prepared using the sol-gel process. Materials of this type have received significant attention at LLNL due to their ultrafine cell sizes, continuous porosity, high surface area and low mass density. For both types of aerogels, sol-gel polymerization depends upon the transformation ofmore » these monomers into nanometer-sized clusters followed by cross-linking into a 3-dimensional gel network. While sol-gel chemistry provides the opportunity to synthesize new material compositions, it suffers from the inability to separate the process of cluster formation from gelation. This limitation results in structural deficiencies in the gel that impact the physical properties of the aerogel, xerogel or nanocomposite. In order to control the properties of the resultant gel, one should be able to regulate the formation of the clusters and their subsequent cross-linking. Towards this goal, we are utilizing dendrimer chemistry to separate the cluster formation from the gelation so that new nanostructured materials can be produced. Dendrimers are three-dimensional, highly branched macromolecules that are prepared in such a way that their size, shape and surface functionality are readily controlled. The dendrimers will be used as pre-formed clusters of known size that can be cross-linked to form an ordered gel network.« less

Comparison of degradation effects induced by gamma radiation and electron beam radiation in two cable jacketing materials

NASA Astrophysics Data System (ADS)

Bartoníček, B.; Plaček, V.; Hnát, V.

2007-05-01

The radiation degradation behavior of commercial low density polyethylene (LDPE) and ethylene-vinylacetate (EVA) cable materials has been investigated. The changes of mechanical properties, thermooxidative stability and density exhibit different radiation stability towards 60Co-gamma radiation and 160 keV electron beam radiation. This difference reflects much higher penetration of the gamma radiation through the polymeric material as a function of sample thickness. These results are discussed with respect to the role of beta radiation during design basis events in a nuclear power plants. In case when total accidental design basis event (DBE) dose (involving about 80% soft beta radiation) is simulated by 60Co-gamma radiation the conservatism is reached.

Development of a bending stiffness model for wet process fiberboard

Treesearch

Chris Turk; John F. Hunt

2007-01-01

In traditional mechanics of materials, the stiffness of a beam or plate in bending is described by its cross-sectional shape as well as its material properties, primarily the modulus of elasticity. Previous work at the USDA Forest Products Laboratory, Madison, Wisconsin, has shown that modulus of elasticity has a strong correlation to the density of the fiberboard....

Overview of NASA Ultracapacitor Technology

NASA Technical Reports Server (NTRS)

Hill, Curtis W.

2017-01-01

NASA needed a lower mass, reliable, and safe medium for energy storage for ground-based and space applications. Existing industry electrochemical systems are limited in weight, charge rate, energy density, reliability, and safety. We chose a ceramic perovskite material for development, due to its high inherent dielectric properties, long history of use in the capacitor industry, and the safety of a solid state material.

Theoretical study of local magnetocrystalline anisotropy of ɛ-Fe2O3

NASA Astrophysics Data System (ADS)

Hirai, Daisuke; Tsuneyuki, Shinji; Gohda, Yoshihiro

2015-03-01

Magnetocrystalline anisotropy (MCA) is positively correlated with corercivity that is one of important magnetic figures of merit for applications such as high-density magnetic recording media, high-frequency electromagnetic wave absorbers, and permanent magnets. In general, MCA is given for an entire phase of a material. In light of materials engineering, however, MCA information at respective atoms in crystals is useful to identify weak parts for possible nucleation cores of magnetic reversal and design the local MCA. Considering these facts, we examined the local MCA of hard magnetic materials on the basis of density functional theory and the second perturbation theory on spin-orbit interaction. We studied the magnetic properties of ɛ-Fe2O3, which shows the largest coercivity among all the metal oxides. Particularly, we tried to elucidate the effect of an oxygen vacancy on the magnetic properties. As a result, we clarified that the vacancy enhances both the magnetic moment and MAE. We acknowledge partial financial support from the Elemental Strategy Initiative Center for Magnetic Materials (ESICMM) under outsourcing project of MEXT. The computation was partly carried out on the K-computer (Grant No. hp120086).

Multiwalled carbon nanotube monoliths prepared by spark plasma sintering (SPS) and their mechanical properties.

PubMed

Uo, Motohiro; Hasegawa, Tomoka; Akasaka, Tsukasa; Tanaka, Isao; Munekane, Fuminori; Omori, Mamoru; Kimura, Hisamichi; Nakatomi, Reiko; Soga, Kohei; Kogo, Yasuo; Watari, Fumio

2009-01-01

Three types of multiwalled carbon nanotube (MWCNT) monoliths without any binders were obtained by spark plasma sintering (SPS) treatment at 2000 degrees C under 80 MPa sintering pressure. Three MWCNTs with different diameters: thin (slashed circle20-30 nm, CNT Co., Ltd., Korea), thick (slashed circle100 nm, Nano Carbon Technologies Co., Ltd., Japan) and spherical thin (slashed circle20-30 nm, granulated diameter = 1-3 microm, Shimizu Corporation, Japan) were employed for SPS. SEM observation confirmed that these materials maintained the nanosized tube microstructure of raw CNT powder after SPS treatment. The densest monolith was prepared with the spherical MWCNTs. The mechanical properties of this material were estimated by the dynamic hardness test. The elastic modulus of the monolith did not depend on the difference of MWCNTs, but the hardness of spherical MWCNTs was higher than that of thick MWCNTs. The high density and hardness of the spherical MWCNTs were caused by the high packing density during the SPS process because of its spherical granulation. Thus, the spherical MWCNTs were most useful for the MWCNT monolith preparation with the SPS process and its application as a bone substitute material and a bone tissue engineering scaffold material was suggested.

The Effects of Prior Cold Work on the Shock Response of Copper

NASA Astrophysics Data System (ADS)

Millett, J. C. F.; Higgins, D. L.; Chapman, D. J.; Whiteman, G.; Jones, I. P.; Chiu, Y.-L.

2018-04-01

A series of experiments have been performed to probe the effects of dislocation density on the shock response of copper. The shear strength immediately behind the shock front has been measured using embedded manganin stress gauges, whilst the post shock microstructural and mechanical response has been monitored via one-dimensional recovery experiments. Material in the half hard (high dislocation density) condition was shown to have both a higher shear strength and higher rate of change of shear strength with impact stress than its annealed (low dislocation density) counterpart. Microstructural analysis showed a much higher dislocation density in the half hard material compared to the annealed after shock loading, whilst post shock mechanical examination showed a significant degree of hardening in the annealed state with reduced, but still significant amount in the half hard state, thus showing a correlation between temporally resolved stress gauge measurements and post shock microstructural and mechanical properties.

Influence of dry cohesion on the micro- and macro-mechanical properties of dense polydisperse powders & grains

NASA Astrophysics Data System (ADS)

Kievitsbosch, Robert; Smit, Hendrik; Magnanimo, Vanessa; Luding, Stefan; Taghizadeh, Kianoosh

2017-06-01

Understanding how cohesive granular materials behave is of interest for many industrial applications, such as pharmaceutical or food and civil engineering. Models of the behaviour of granular materials on the microscopic scale can be used to obtain macroscopic continuum relations by a micro-macro transition approach. The Discrete Element Method (DEM) is used to inspect the influence of cohesion on the micro and macro behaviour of granular assemblies by using an elasto-plastic cohesive contact model. Interestingly, we observe that frictional samples prepared with different cohesion values show a significant difference in pressure and coordination number in the jammed regime; the differences become more pronounced when packings are closer to the jamming density, i.e. the lowest density where the system is mechanically stable. Furthermore, we observe that cohesion has an influence on the jamming density for frictional samples, but there is no influence on the jamming density for frictionless samples.

Carrier density control of magnetism and Berry phases in doped EuTiO3

NASA Astrophysics Data System (ADS)

Ahadi, Kaveh; Gui, Zhigang; Porter, Zach; Lynn, Jeffrey W.; Xu, Zhijun; Wilson, Stephen D.; Janotti, Anderson; Stemmer, Susanne

2018-05-01

In materials with broken time-reversal symmetry, the Berry curvature acts as a reciprocal space magnetic field on the conduction electrons and is a significant contribution to the magnetotransport properties, including the intrinsic anomalous Hall effect. Here, we report neutron diffraction, transport, and magnetization measurements of thin films of doped EuTiO3, an itinerant magnetic material, as a function of carrier density and magnetic field. These films are itinerant antiferromagnets at all doping concentrations. At low carrier densities, the magnetoresistance indicates a metamagnetic transition, which is absent at high carrier densities (>6 × 1020 cm-3). Strikingly, the crossover coincides with a sign change in the spontaneous Hall effects, indicating a sign change in the Berry curvature. We discuss the results in the context of the band structure topology and its coupling to the magnetic texture.

Optimized growth and reorientation of anisotropic material based on evolution equations

NASA Astrophysics Data System (ADS)

Jantos, Dustin R.; Junker, Philipp; Hackl, Klaus

2018-07-01

Modern high-performance materials have inherent anisotropic elastic properties. The local material orientation can thus be considered to be an additional design variable for the topology optimization of structures containing such materials. In our previous work, we introduced a variational growth approach to topology optimization for isotropic, linear-elastic materials. We solved the optimization problem purely by application of Hamilton's principle. In this way, we were able to determine an evolution equation for the spatial distribution of density mass, which can be evaluated in an iterative process within a solitary finite element environment. We now add the local material orientation described by a set of three Euler angles as additional design variables into the three-dimensional model. This leads to three additional evolution equations that can be separately evaluated for each (material) point. Thus, no additional field unknown within the finite element approach is needed, and the evolution of the spatial distribution of density mass and the evolution of the Euler angles can be evaluated simultaneously.

High Temperature Thermosets

NASA Technical Reports Server (NTRS)

Hergenrother, Paul M.

1999-01-01

A thermoset or network polymer is an organic material where the molecules are tied together through chemical bonds (crosslinks) and therefore they cannot move past one another. As a result, these materials exhibit a certain degree of dimensional stability. The chemical composition and the degree of crosslink density of the thermoset have a pronounced effect upon the properties. High temperature thermosets offer a favorable combination of properties that makes them attractive for many applications. Their most important features are the excellent processability particularly of the low molecular weight precusor forms, the chemical and solvent resistance and the dimensional stability. The market for high temperature thermosets will increase as new uses for them are uncovered and new thermosets with better combinations of properties are developed.

A Comparison of Wood Density between Classical Cremonese and Modern Violins

PubMed Central

Stoel, Berend C.; Borman, Terry M.

2008-01-01

Classical violins created by Cremonese masters, such as Antonio Stradivari and Giuseppe Guarneri Del Gesu, have become the benchmark to which the sound of all violins are compared in terms of their abilities of expressiveness and projection. By general consensus, no luthier since that time has been able to replicate the sound quality of these classical instruments. The vibration and sound radiation characteristics of a violin are determined by an instrument's geometry and the material properties of the wood. New test methods allow the non-destructive examination of one of the key material properties, the wood density, at the growth ring level of detail. The densities of five classical and eight modern violins were compared, using computed tomography and specially developed image-processing software. No significant differences were found between the median densities of the modern and the antique violins, however the density difference between wood grains of early and late growth was significantly smaller in the classical Cremonese violins compared with modern violins, in both the top (Spruce) and back (Maple) plates (p = 0.028 and 0.008, respectively). The mean density differential (SE) of the top plates of the modern and classical violins was 274 (26.6) and 183 (11.7) gram/liter. For the back plates, the values were 128 (2.6) and 115 (2.0) gram/liter. These differences in density differentials may reflect similar changes in stiffness distributions, which could directly impact vibrational efficacy or indirectly modify sound radiation via altered damping characteristics. Either of these mechanisms may help explain the acoustical differences between the classical and modern violins. PMID:18596937

Mechanical Properties of Steel Encapsulated Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Fudger, Sean; Klier, Eric; Karandikar, Prashant; McWilliams, Brandon; Ni, Chaoying

This research evaluates a coefficient of thermal expansion (CTE) mismatch induced residual compressive stress approach as a means of improving the ductility of metal matrix composites (MMCs). MMCs are frequently incorporated into advanced material systems due to their tailorable material properties. However, they often have insufficient strength and ductility for many structural applications. By combining MMCs with high strength steels in a hybridized, macro composite materials system that exploits the CTE mismatch, materials systems with improved strength, damage tolerance, and structural efficiency can be obtained. Macro hybridized systems consisting of steel encapsulated light metal MMCs were produced with the goal of creating a system which takes advantage of the high strength, modulus, and damage tolerance of steels and high specific stiffness and low density of MMCs while mitigating the high density of steels and the poor ductility of MMCs. Aluminum and magnesium based particulate reinforced MMCs combine many of the desirable characteristic of metals and ceramics, particularly the unique ability to tailor their CTE. This work aims to compare the performance of macro hybridized material systems consisting of aluminum or magnesium MMCs reinforced with Al2O3, SiC, or B4C particles and encapsulated by A36 steel, 304 stainless steel, or cold worked Nitronic® 50 stainless steels.

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Inorganic photochromic and cathodochromic recording materials.

NASA Technical Reports Server (NTRS)

Duncan, R. C., Jr.; Faughnan, B. W.; Phillips, W.

1971-01-01

Discussion of studies at RCA Laboratories of the properties of rare-earth-doped CaF2, transition-metal-doped SrTiO3 and iron- or sulfur-doped sodalite as photochromic materials which change color during light or electron beam exposures. Particular attention is given to their photochromic characteristics in single-crystal and powder forms and to their cathodochromic properties in powder form. Details are given on the photochromic mechanisms, spectra, optical density, thermal decay rates, and coloring and bleaching efficiency of their single crystals and on the diffuse reflectance spectra, saturated photochromic contrast ratio, switching and erase sensitivities, and cathodochromic excitation of their photochromic powders. The many attractive characteristics of these materials when used in display storage systems are indicated.

High heat flux composites for plasma-facing materials

NASA Astrophysics Data System (ADS)

Ting, J.-M.; Lake, M. L.

1994-09-01

Vapor grown carbon fiber (VGCF) has been shown to have the highest thermal conductivity of all carbon fiber currently available. This property holds potential of increasing the thickness and longevity of fusion reactor plasma-facing materials. The use of VGCF as a reinforcement in carbon/carbon composites has been explored, as well as methods of joining these plasma-facing materials to copper alloy heat pipes. In extensive study of VGCF/carbon matrix composites, the influence of fiber volume fraction, density, densification method, and heat treatment on composite properties were investigated. Joining of VGCF/carbon composites to copper and beryllium to copper using a novel alloying method was studied. The joint interface was examined by RBS analysis and thermal conductance.

Examination of SR101 shipping packages

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daugherty, W. L.

Four SR101 shipping packages were removed from service and provided for disassembly and examination of the internal fiberboard assemblies. These packages were 20 years old, and had experienced varying levels of degradation. Two of the packages were successfully disassembled and fiberboard samples were removed from these packages and tested. Mechanical and thermal property values are generally comparable to or higher than baseline values measured on fiberboard from 9975 packages, which differs primarily in the specified density range. While baseline data for the SR101 material is not available, this comparison with 9975 material suggests that the material properties of the SR101more » fiberboard have not significantly degraded.« less

Molecular and macro-scale analysis of enzyme-crosslinked silk hydrogels for rational biomaterial design.

PubMed

McGill, Meghan; Coburn, Jeannine M; Partlow, Benjamin P; Mu, Xuan; Kaplan, David L

2017-11-01

Silk fibroin-based hydrogels have exciting applications in tissue engineering and therapeutic molecule delivery; however, their utility is dependent on their diffusive properties. The present study describes a molecular and macro-scale investigation of enzymatically-crosslinked silk fibroin hydrogels, and demonstrates that these systems have tunable crosslink density and diffusivity. We developed a liquid chromatography tandem mass spectroscopy (LC-MS/MS) method to assess the quantity and order of covalent tyrosine crosslinks in the hydrogels. This analysis revealed between 28 and 56% conversion of tyrosine to dityrosine, which was dependent on the silk concentration and reactant concentration. The crosslink density was then correlated with storage modulus, revealing that both crosslinking and protein concentration influenced the mechanical properties of the hydrogels. The diffusive properties of the bulk material were studied by fluorescence recovery after photobleaching (FRAP), which revealed a non-linear relationship between silk concentration and diffusivity. As a result of this work, a model for synthesizing hydrogels with known crosslink densities and diffusive properties has been established, enabling the rational design of silk hydrogels for biomedical applications. Hydrogels from naturally-derived silk polymers offer versitile opportunities in the biomedical field, however, their design has largely been an empirical process. We present a fundamental study of the crosslink density, storage modulus, and diffusion behavior of enzymatically-crosslinked silk hydrogels to better inform scaffold design. These studies revealed unexpected non-linear trends in the crosslink density and diffusivity of silk hydrogels with respect to protein concentration and crosslink reagent concentration. This work demonstrates the tunable diffusivity and crosslinking in silk fibroin hydrogels, and enables the rational design of biomaterials. Further, the characterization methods presented have applications for other materials with dityrosine crosslinks, which are found in nature as post-translational modificaitons, as well as in engineered matrices such as tyramine-substituted hyaluronic acid and recombinant resilin. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Nondestructive Measurement of the Evolution of Layer-Specific Mechanical Properties in Sub-10 nm Bilayer Films.

PubMed

Hoogeboom-Pot, Kathleen M; Turgut, Emrah; Hernandez-Charpak, Jorge N; Shaw, Justin M; Kapteyn, Henry C; Murnane, Margaret M; Nardi, Damiano

2016-08-10

We use short wavelength extreme ultraviolet light to independently measure the mechanical properties of disparate layers within a bilayer film for the first time, with single-monolayer sensitivity. We show that in Ni/Ta nanostructured systems, while their density ratio is not meaningfully changed from that expected in bulk, their elastic properties are significantly modified, where nickel softens while tantalum stiffens, relative to their bulk counterparts. In particular, the presence or absence of the Ta capping layer influences the mechanical properties of the Ni film. This nondestructive nanomechanical measurement technique represents the first approach to date able to distinguish the properties of composite materials well below 100 nm in thickness. This capability is critical for understanding and optimizing the strength, flexibility and reliability of materials in a host of nanostructured electronic, photovoltaic, and thermoelectric devices.

Microstructural and Morphological Factors Affecting Uncertainty in Small Scale Mechanical Properties

NASA Astrophysics Data System (ADS)

Maughan, Michael R.

If materials are to be developed from the ground up, the process will be dependent upon accurate and well-defined models of material behavior. These models can be closed-form solutions developed from first principles, simulations, or empirically derived equations, among others. Material behavior at the mesoscale is in general well understood, having had several centuries of study. However, behavior at the micro or nanoscale still requires characterization. Understanding the collective influence of the microstructure on the bulk material, for example with models like the Hall-Petch relation, has advanced our ability to manipulate the material to our advantage. We now have the ability to study not only the structure of the material, but also the material behavior and properties at the nanoscale. Understanding this behavior is critical to developing a framework for interpreting and utilizing these properties in materials design. This research aims to improve the fundamental understanding of the mechanical performance of materials and the subsequent variation in measured properties. The literature reports widely varying material properties such as hardness, elastic modulus, and yield point when measured at the nanoscale. Proposed variation mechanisms in these properties include surface preparation, error in measurement, heterogeneous dislocation density and distribution, crystal orientation, surface oxide film fracture, and others. Among other things, this work shows that these sources of variation can be determined and quantified, and that this information can be utilized as a characterization and/or predictive tool. The main goals of this work are to 1) continue basic research on sources of variation in the nanoscale properties of materials, specifically hardness and modulus in crystalline and glassy solids, 2) study the abrupt transition from elastic to plastic material behavior known as pop-in and resolve the problem of pseudo-elastic behavior prior to plasticity, and 3) integrate the sources of and propagate the variation into materials simulations, 4) study the influence of dislocation processes on indentation size effects, and 5) apply this learning to difficult to measure or interpret materials applications.

LWIR HgCdTe Detectors Grown on Ge Substrates

NASA Astrophysics Data System (ADS)

Vilela, M. F.; Lofgreen, D. D.; Smith, E. P. G.; Newton, M. D.; Venzor, G. M.; Peterson, J. M.; Franklin, J. J.; Reddy, M.; Thai, Y.; Patten, E. A.; Johnson, S. M.; Tidrow, M. Z.

2008-09-01

Long-wavelength infrared (LWIR) HgCdTe p-on- n double-layer heterojunctions (DLHJs) for infrared detector applications have been grown on 100 mm Ge (112) substrates by molecular beam epitaxy (MBE). The objective of this current work was to grow our baseline p-on- n DLHJ detector structure (used earlier on Si substrates) on 100 mm Ge substrates in the 10 μm to 11 μm LWIR spectral region, evaluate the material properties, and obtain some preliminary detector performance data. Material characterization techniques included are X-ray rocking curves, etch pit density (EPD) measurements, compositional uniformity determined from Fourier-transform infrared (FTIR) transmission, and doping concentrations determined from secondary-ion mass spectroscopy (SIMS). Detector properties include resistance-area product (RoA), spectral response, and quantum efficiency. Results of LWIR HgCdTe detectors and test structure arrays (TSA) fabricated on both Ge and silicon (Si) substrates are presented and compared. Material properties demonstrated include X-ray full-width of half-maximum (FWHM) as low as 77 arcsec, typical etch pit densities in mid 106 cm-2 and wavelength cutoff maximum/minimum variation <2% across the full wafer. Detector characteristics were found to be nearly identical for HgCdTe grown on either Ge or Si substrates.

Advancing density functional theory to finite temperatures: methods and applications in steel design

NASA Astrophysics Data System (ADS)

Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.

2012-02-01

The performance of materials such as steels, their high strength and formability, is based on an impressive variety of competing mechanisms on the microscopic/atomic scale (e.g. dislocation gliding, solid solution hardening, mechanical twinning or structural phase transformations). Whereas many of the currently available concepts to describe these mechanisms are based on empirical and experimental data, it becomes more and more apparent that further improvement of materials needs to be based on a more fundamental level. Recent progress for methods based on density functional theory (DFT) now makes the exploration of chemical trends, the determination of parameters for phenomenological models and the identification of new routes for the optimization of steel properties feasible. A major challenge in applying these methods to a true materials design is, however, the inclusion of temperature-driven effects on the desired properties. Therefore, a large range of computational tools has been developed in order to improve the capability and accuracy of first-principles methods in determining free energies. These combine electronic, vibrational and magnetic effects as well as structural defects in an integrated approach. Based on these simulation tools, one is now able to successfully predict mechanical and thermodynamic properties of metals with a hitherto not achievable accuracy.

Biomechanical characterization of a low density silicone elastomer filled with hollow microspheres for maxillofacial prostheses.

PubMed

Liu, Q; Shao, L Q; Xiang, H F; Zhen, D; Zhao, N; Yang, S G; Zhang, X L; Xu, J

2013-01-01

An ideal material for maxillofacial prostheses has not been found. We created a novel material: silicone elastomer filled with hollow microspheres and characterized its biomechanical properties. Expancel hollow microspheres were mixed with MDX4-4210 silicone elastomer using Q7-9180 silicone fluid as diluent. The volume fractions of microspheres were 0, 5, 15, and 30% v/v (volume ratio to the total volume of MDX4-4210 and microspheres). The microspheres dispersed well in the matrix. The physical properties and biocompatibility of the composites were examined. Shock absorption was the greatest by the 5% v/v composite, and decreased with increasing concentrations of microspheres. The density, thermal conductivity, Shore A hardness, tear and tensile strength decreased with increasing concentrations of microspheres, while elongation at break increased. Importantly, the tear strength of all composites was markedly lower than that of pure silicone elastomer. Cell viability assays indicated that the composite was of good biocompatibility. The composite with a volume fraction of 5% exhibited the optimal properties for use as a maxillofacial prosthesis, though its tear strength was markedly lower than that of silicone elastomer. In conclusion, we developed a novel light and soft material with good flexibility and biocompatibility, which holds a promising prospect for clinical application as maxillofacial prosthesis.

Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene.

PubMed

Zhang, Lvyong; Shen, Wei; He, Rongxing; Liu, Xiaorui; Fu, Zhiyong; Li, Ming

2014-11-01

Computationally driven material design has attracted increasing interest to accelerate the search for optimal conjugated donor materials in bulk heterojunction organic solar cells. A series of novel copolymers containing benzo[1,2-b:4,5-b']dithiophene (BDT) and thieno[3,4-c]pyrrole-4,6-dione (TPD) derivatives were simulated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We performed a systematic study on the influences on molecular geometry parameters, electronic properties, optical properties, photovoltaic performances, and intermolecular stacking as well as hole mobility when different chalcogenophenes in TPD derivatives were used and functional groups with different electron-withdrawing abilities such as alkyl, fluorine, sufonyl, and cyano were introduced to the nitrogen positions in electron-deficient units. The substitution position of electron-withdrawing groups may cause little steric hindrance to the neighboring donor units, especially fluorine and cyano group. It was found that the incorporation of these new electron-deficient substituents and sulfur-selenium exchange can be applicable to further modify and optimize existing molecular structures. Our findings will provide valuable guidance and chemical methodologies for a judicious material design of conjugated polymers for solar cell applications with desirable photovoltaic characteristics.

Study on mechanical and physical properties of composite materials with recycled PET as fillers for paving block application

NASA Astrophysics Data System (ADS)

Wicaksono, Sigit Tri; Ardhyananta, Hosta; Rasyida, Amaliya

2018-04-01

Base on Sidoarjo's goverment data, there was more than 4000 metric ton perday of waste that has been accumulated during 2016. More than 10 percent from overall waste is plastics. In accordance with the Indonesia government regulation, "Indonesia clean from waste" by 2020 through 3R (Reduce, Reuse and Recycle) program, we have been focusing research on how to reduce the accumulation of the plastics waste in Sidoarjo by processing it become a new product. In this research, we have made the plastic waste of PET bottle as additional fillers or agregates of composite material for construction application as a paving block. The composition of PET plastic used as fillers is vary from 0, 10, 20, 30, 40 and 50% from total volume of agregates. The ratio of cement binder to sands agregate is 1:3. The specimens were characterized its mechanical and physical properties by using flexural testing, compressive testing, density and water absorbance measurement. The results show that the mechanical (flexural and compressive) properties of composite materials is increased significantly by increasing PET fillers up to 20%, however it was decreased when PET content more than 20%. But, both the density and water absobance of specimens are decreased by increasing of PET fillers.

Advancing density functional theory to finite temperatures: methods and applications in steel design.

PubMed

Hickel, T; Grabowski, B; Körmann, F; Neugebauer, J

2012-02-08

The performance of materials such as steels, their high strength and formability, is based on an impressive variety of competing mechanisms on the microscopic/atomic scale (e.g. dislocation gliding, solid solution hardening, mechanical twinning or structural phase transformations). Whereas many of the currently available concepts to describe these mechanisms are based on empirical and experimental data, it becomes more and more apparent that further improvement of materials needs to be based on a more fundamental level. Recent progress for methods based on density functional theory (DFT) now makes the exploration of chemical trends, the determination of parameters for phenomenological models and the identification of new routes for the optimization of steel properties feasible. A major challenge in applying these methods to a true materials design is, however, the inclusion of temperature-driven effects on the desired properties. Therefore, a large range of computational tools has been developed in order to improve the capability and accuracy of first-principles methods in determining free energies. These combine electronic, vibrational and magnetic effects as well as structural defects in an integrated approach. Based on these simulation tools, one is now able to successfully predict mechanical and thermodynamic properties of metals with a hitherto not achievable accuracy.

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

NASA Astrophysics Data System (ADS)

Manna, Sukriti; Brennecka, Geoff L.; Stevanović, Vladan; Ciobanu, Cristian V.

2017-09-01

Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate how co-alloying a piezoelectric material (AlN) with different nitrides helps tune both its piezoelectric and mechanical properties simultaneously. Wurtzite AlN-YN alloys display increased piezoelectric response with YN concentration, accompanied by mechanical softening along the crystallographic c direction. Both effects increase the electromechanical coupling coefficients relevant for transducers and actuators. Resonator applications, however, require superior stiffness, thus leading to the need to decouple the increased piezoelectric response from the softened lattice. We show that co-alloying of AlN with YN and BN results in improved elastic properties while retaining some of the piezoelectric enhancements from YN alloying. This finding may lead to new avenues for tuning the design properties of piezoelectrics through composition-property maps.

Calculation of density of states for modeling photoemission using method of moments

NASA Astrophysics Data System (ADS)

Finkenstadt, Daniel; Lambrakos, Samuel G.; Jensen, Kevin L.; Shabaev, Andrew; Moody, Nathan A.

2017-09-01

Modeling photoemission using the Moments Approach (akin to Spicer's "Three Step Model") is often presumed to follow simple models for the prediction of two critical properties of photocathodes: the yield or "Quantum Efficiency" (QE), and the intrinsic spreading of the beam or "emittance" ɛnrms. The simple models, however, tend to obscure properties of electrons in materials, the understanding of which is necessary for a proper prediction of a semiconductor or metal's QE and ɛnrms. This structure is characterized by localized resonance features as well as a universal trend at high energy. Presented in this study is a prototype analysis concerning the density of states (DOS) factor D(E) for Copper in bulk to replace the simple three-dimensional form of D(E) = (m/π2 h3)p2mE currently used in the Moments approach. This analysis demonstrates that excited state spectra of atoms, molecules and solids based on density-functional theory can be adapted as useful information for practical applications, as well as providing theoretical interpretation of density-of-states structure, e.g., qualitatively good descriptions of optical transitions in matter, in addition to DFT's utility in providing the optical constants and material parameters also required in the Moments Approach.

Highly compressible three-dimensional graphene hydrogel for foldable all-solid-state supercapacitor

NASA Astrophysics Data System (ADS)

Liu, Xianbin; Zou, Shuai; Liu, Kaixi; Lv, Chao; Wu, Ziping; Yin, Yanhong; Liang, Tongxiang; Xie, Zailai

2018-04-01

The fabrication of three-dimensional (3D) graphene-based macroscopic materials with superior mechanical and electrical properties for flexible energy storage devices is still extremely challenging. Here, we report a novel 3D graphene hydrogel decorated by the biomass phytic acid (PAGH) with developed porosity and strengthen mechanical property via hydrothermal and freeze-drying methods. The phytic acid molecules are intercalated into the graphene sheets, enabling robust network structure. This induces the formation of materials with larger specific surface area, lower density and enhanced compressive strength compared with pure GH. When directly employed as an electrode, the PAGH exhibits a high specific capacitance of 248.8 F g-1 at 1 A g-1 and excellent rate performance of 67.9% as current density increasing to 20 A g-1. Furthermore, the all-solid-state supercapacitor based PAGH can deliver outstanding cycle life (86.2% after cycling 10,000 times), glorious energy density (26.5 Wh kg-1) and power density (5135.1 W kg-1). The prepared device shows stable electrochemical behaviors at random bending angles. Therefore, the present work will open a new avenue to design and fabricate new flexible and portable graphene-based electrodes for future applications in energy storage devices.

Quantum size effects in layered VX{sub 2} (X = S, Se) materials: Manifestation of metal to semimetal or semiconductor transition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wasey, A. H. M. Abdul; Chakrabarty, Soubhik; Das, G. P., E-mail: msgpd@iacs.res.in

2015-02-14

Most of the two dimensional (2D) transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX{sub 2} (X = S, Se, Te) materials are found to be ferromagnetic. Using spin polarized density functional theory (DFT) calculations, we have studied the electronic, magnetic, and surface properties of this class of materials in both trigonal prismatic H- and octahedral T-phase. Our calculations reveal that they exhibit materially different properties in those two polymorphs. Most importantly, detailed investigation of electronic structure explored the quantum size effect in H-phase of these materials thereby leading to metal to semimetal (H-VS{sub 2}) or semiconductor (H-VSe{submore » 2}) transition when downsizing from bilayer to corresponding monolayer.« less

A new Dirac cone material: a graphene-like Be3C2 monolayer.

PubMed

Wang, Bing; Yuan, Shijun; Li, Yunhai; Shi, Li; Wang, Jinlan

2017-05-04

Two-dimensional (2D) materials with Dirac cones exhibit rich physics and many intriguing properties, but the search for new 2D Dirac materials is still a current hotspot. Using the global particle-swarm optimization method and density functional theory, we predict a new stable graphene-like 2D Dirac material: a Be 3 C 2 monolayer with a hexagonal honeycomb structure. The Dirac point occurs exactly at the Fermi level and arises from the merging of the hybridized p z bands of Be and C atoms. Most interestingly, this monolayer exhibits a high Fermi velocity in the same order of graphene. Moreover, the Dirac cone is very robust and retains even included spin-orbit coupling or external strain. These outstanding properties render the Be 3 C 2 monolayer a promising 2D material for special electronics applications.

Mechanical properties and rapid low-temperature consolidation of nanocrystalline Cu-ZrO2 composites by pulsed current activated heating

NASA Astrophysics Data System (ADS)

Kang, Bo-Ram; Yoon, Jin-kook; Hong, Kyung-Tae; Shon, In-Jin

2015-07-01

Metal-ceramic compositr can be obtained with an optimum combination of low density, high oxidation resistance, and high hardness of the ceramic and toughness of the metal. Therefore, metal matrix composites are recognized as candidates for aerospace, automotive, biomaterials, and defense applications. Despite its many attractive properties, the low fracture toughness of ZrO2 limits its wide application. One of the most obvious tactics to improve the mechanical properties has been to fabricate a nanostructured material and composite material. Nano-powders of Cu and ZrO2 were synthesized from 2CuO and Zr powders by high-energy ball milling. Nanocrystalline 2Cu-ZrO2 composite was consolidated within 5 minutes from mechanically synthesized powders of ZrO2 and 2Cu at low temperature, by a pulsed current activated sintering method. The relative density of the composite was 98.5%. The fracture toughness of 2Cu-ZrO2 composite in this study is higher than that of monolithic ZrO2, without great decrease of hardness.

Effect of Transition Metal Ordering on the Electronic Properties of LiNi1 - y - xCoyMnxO2 Cathode Materials for Li-ion Batteries

NASA Astrophysics Data System (ADS)

Longo, Roberto; Kong, Fantai; Kc, Santosh; Yeon, Dong-Hee; Yoon, Jaegu; Park, Jin-Hwan; Doo, Seok-Kwang; Cho, Kyeongjae; MSL Team; SAIT Team

2015-03-01

Current Li-ion batteries use layered oxides as cathode materials, specially LiCoO2 or LiNi1 - y - xCoyMnxO2(NCM), and graphite as anode. Co layered oxides suffer from the high cost and toxicity of cobalt, together with certain instability at high operational temperatures. To overcome these difficulties, the synthesis of novel materials composed of layered oxides with different sets of Transition Metals (TM) has become the most successful way to solve the particular drawbacks of every single-oxide family. Although layered materials can deliver larger capacity than other families of cathode materials, the energy density has yet to be increased in order to match the expectations deposited on the NCM oxides. To acquire a high capacity, they need to be cycled at high operational voltages, resulting in voltage and capacity fading over a large number of cycles. In this work, we examine the phase diagram of the Li-Ni-Co-Mn-O system and the effect of TM ordering on the electronic properties of NCM cathode materials, using density-functional theory. Our findings will provide conceptual guidance in the experimental search for the mechanisms driving the voltage and capacity fading of the NCM family of cathode materials, in an attempt to solve such structural instability problems and, thus, improving the performance of the NCM cathode materials. This work was supported by Samsung GRO project.

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buda, I. G.; Lane, C.; Barbiellini, B.

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

DOE PAGES

Buda, I. G.; Lane, C.; Barbiellini, B.; ...

2017-03-23

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Integrating micro CT indices, CT imaging and computational modelling to assess the mechanical performance of fluoride treated bone.

PubMed

Sreenivasan, D; Watson, M; Callon, K; Dray, M; Das, R; Grey, A; Cornish, J; Fernandez, J

2013-12-01

In this study we evaluate the influence of low-dose fluoride treatment on 23 patient biopsies. Computational finite element (FE) models of each biopsy were subjected to a range of loads including compression, shear and torsion. The modelling framework was validated against three 3D printed models with known material properties subjected to compression till failure using an Instron machine. The primary outcomes from this study were that mechanical strength was not significantly correlated to low-dose (<10 mg/day) of fluoride levels (one-way ANOVA, P-values of 0.78, 0.69 and 0.62 for compression, shear and torsion, respectively). However, when bulk bone material properties were derived from DXA bone mineral density (BMD) from each patient's proximal femur a non-significant linear decline in mechanical strength with increase in fluoride was predicted. When the same material property was used for all bones (to evaluate bone architecture influence) then mechanical strength showed a characteristic concave upwards trend, consistent with the variation of micro CT derived percentage bone volume (BV/TV). The secondary outcomes from this study were that in compression, BV/TV was observed to be a strong surrogate measure for mechanical strength (R(2) = 0.83), while bone surface density (R(2)=0.6), trabecular thickness (R(2) = 0.5) and intersection surface (R(2) = 0.6) also explained the variation of mechanical strength well. However, trabecular separation and trabecular number were mildly correlated with mechanical strength (R(2) of 0.31 and 0.35, respectively). Compression was the loading mode most strongly correlated to micro CT indices. Material properties adapted from the proximal femur reduced the CT index correlations by up to 58% indicating that bulk density from a near proximity is a poor representation of specific localised density. Substituting the 3D micro CT indices with 2D histomorphometric data decreased correlations by at least 33% indicating that structural identification on a plane is not representative of the full 3D architecture necessary for a complete bone strength analysis. The presented computational framework may be used to assess the roles that bone architecture and loading modes play in bone quality, and which micro CT indices are good surrogate measures for mechanical strength. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

PubMed Central

Stadie, Nicholas P.; Callini, Elsa; Mauron, Philippe; Borgschulte, Andreas; Züttel, Andreas

2015-01-01

Supercritical fluid extraction and drying methods are well established in numerous applications for the synthesis and processing of porous materials. Herein, nitrogen is presented as a novel supercritical drying fluid for specialized applications such as in the processing of reactive porous materials, where carbon dioxide and other fluids are not appropriate due to their higher chemical reactivity. Nitrogen exhibits similar physical properties in the near-critical region of its phase diagram as compared to carbon dioxide: a widely tunable density up to ~1 g ml-1, modest critical pressure (3.4 MPa), and small molecular diameter of ~3.6 Å. The key to achieving a high solvation power of nitrogen is to apply a processing temperature in the range of 80-150 K, where the density of nitrogen is an order of magnitude higher than at similar pressures near ambient temperature. The detailed solvation properties of nitrogen, and especially its selectivity, across a wide range of common target species of extraction still require further investigation. Herein we describe a protocol for the supercritical nitrogen processing of porous magnesium borohydride. PMID:26066492

Thermomechanical Properties and Glass Dynamics of Polymer-Tethered Colloidal Particles and Films.

PubMed

Cang, Yu; Reuss, Anna N; Lee, Jaejun; Yan, Jiajun; Zhang, Jianan; Alonso-Redondo, Elena; Sainidou, Rebecca; Rembert, Pascal; Matyjaszewski, Krzysztof; Bockstaller, Michael R; Fytas, George

2017-11-14

Polymer-tethered colloidal particles (aka "particle brush materials") have attracted interest as a platform for innovative material technologies and as a model system to elucidate glass formation in complex structured media. In this contribution, Brillouin light scattering is used to sequentially evaluate the role of brush architecture on the dynamical properties of brush particles in both the individual and assembled (film) state. In the former state, the analysis reveals that brush-brush interactions as well as global chain relaxation sensitively depend on grafting density; i.e., more polymer-like behavior is observed in sparse brush systems. This is interpreted to be a consequence of more extensive chain entanglement. In contrast, the local relaxation of films does not depend on grafting density. The results highlight that relaxation processes in particle brush-based materials span a wider range of time and length scales as compared to linear chain polymers. Differentiation between relaxation on local and global scale is necessary to reveal the influence of molecular structure and connectivity on the aging behavior of these complex systems.

Structure and Compressive Properties of Invar-Cenosphere Syntactic Foams.

PubMed

Luong, Dung; Lehmhus, Dirk; Gupta, Nikhil; Weise, Joerg; Bayoumi, Mohamed

2016-02-18

The present study investigates the mechanical performance of syntactic foams produced by means of the metal powder injection molding process having an Invar (FeNi36) matrix and including cenospheres as hollow particles at weight fractions (wt.%) of 5 and 10, respectively, corresponding to approximately 41.6 and 60.0 vol.% in relation to the metal content and at 0.6 g/cm³ hollow particle density. The synthesis process results in survival of cenospheres and provides low density syntactic foams. The microstructure of the materials is investigated as well as the mechanical performance under quasi-static and high strain rate compressive loads. The compressive stress-strain curves of syntactic foams reveal a continuous strain hardening behavior in the plastic region, followed by a densification region. The results reveal a strain rate sensitivity in cenosphere-based Invar matrix syntactic foams. Differences in properties between cenosphere- and glass microsphere-based materials are discussed in relation to the findings of microstructural investigations. Cenospheres present a viable choice as filler material in iron-based syntactic foams due to their higher thermal stability compared to glass microspheres.

Hierarchical TiO2-B composed of nanosheets with exposed {010} facets as a high-performance anode for lithium ion batteries

NASA Astrophysics Data System (ADS)

Liu, Yubin; Chen, Wenqiang; Yang, Chengyu; Wei, Qiaohua; Wei, Mingdeng

2018-07-01

Facet engineering of electrode materials with a special facet provides a new strategy to enhance their electrochemical properties. In the present work, hierarchical TiO2-B composed of nanosheets with exposed {010} facets are successfully synthesized via a facial hydrothermal route. When used as an anode for lithium ion batteries, this material demonstrates high capacities, excellent rata capability and remarkable cycling performance. For instance, it displays a reversible capacity of 200.9 mA h g-1 after 200 cycles at a current density of 1.675 A g-1 (5 C). Furthermore, a full cell consisted of hierarchical TiO2-B composed of nanosheets with exposed {010} facets anode and LiFePO4 cathode exhibits a high capacity of 125.6 mA h g-1 after 1000 cycles at a current density of 2 A g-1. Such outstanding electrochemical properties of this material can be attributed to hierarchical structure and the presence of exposed {010} facets which provides favorable lithium transport channels.

Sintering behavior and mechanical properties of zirconia compacts fabricated by uniaxial press forming

PubMed Central

Oh, Gye-Jeong; Yun, Kwi-Dug; Lee, Kwang-Min; Lim, Hyun-Pil

2010-01-01

PURPOSE The purpose of this study was to compare the linear sintering behavior of presintered zirconia blocks of various densities. The mechanical properties of the resulting sintered zirconia blocks were then analyzed. MATERIALS AND METHODS Three experimental groups of dental zirconia blocks, with a different presintering density each, were designed in the present study. Kavo Everest® ZS blanks (Kavo, Biberach, Germany) were used as a control group. The experimental group blocks were fabricated from commercial yttria-stabilized tetragonal zirconia powder (KZ-3YF (SD) Type A, KCM. Corporation, Nagoya, Japan). The biaxial flexural strengths, microhardnesses, and microstructures of the sintered blocks were then investigated. The linear sintering shrinkages of blocks were calculated and compared. RESULTS Despite their different presintered densities, the sintered blocks of the control and experimental groups showed similar mechanical properties. However, the sintered block had different linear sintering shrinkage rate depending on the density of the presintered block. As the density of the presintered block increased, the linear sintering shrinkage decreased. In the experimental blocks, the three sectioned pieces of each block showed the different linear shrinkage depending on the area. The tops of the experimental blocks showed the lowest linear sintering shrinkage, whereas the bottoms of the experimental blocks showed the highest linear sintering shrinkage. CONCLUSION Within the limitations of this study, the density difference of the presintered zirconia block did not affect the mechanical properties of the sintered zirconia block, but affected the linear sintering shrinkage of the zirconia block. PMID:21165274

Thermal radiative and thermodynamic properties of solid and liquid uranium and plutonium carbides in the visible-near-infrared range

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir F.

2016-09-01

The knowledge of thermal radiative and thermodynamic properties of uranium and plutonium carbides under extreme conditions is essential for designing a new metallic fuel materials for next generation of a nuclear reactor. The present work is devoted to the study of the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides at their melting/freezing temperatures. The Stefan-Boltzmann law, total energy density, number density of photons, Helmholtz free energy density, internal energy density, enthalpy density, entropy density, heat capacity at constant volume, pressure, and normal total emissivity are calculated using experimental data for the frequency dependence of the normal spectral emissivity of liquid and solid uranium and plutonium carbides in the visible-near infrared range. It is shown that the thermal radiative and thermodynamic functions of uranium carbide have a slight difference during liquid-to-solid transition. Unlike UC, such a difference between these functions have not been established for plutonium carbide. The calculated values for the normal total emissivity of uranium and plutonium carbides at their melting temperatures is in good agreement with experimental data. The obtained results allow to calculate the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides for any size of samples. Based on the model of Hagen-Rubens and the Wiedemann-Franz law, a new method to determine the thermal conductivity of metals and carbides at the melting points is proposed.

From the molecular structure to spectroscopic and material properties: computational investigation of a bent-core nematic liquid crystal.

PubMed

Greco, Cristina; Marini, Alberto; Frezza, Elisa; Ferrarini, Alberta

2014-05-19

We present a computational investigation of the nematic phase of the bent-core liquid crystal A131. We use an integrated approach that bridges density functional theory calculations of molecular geometry and torsional potentials to elastic properties through the molecular conformational and orientational distribution function. This unique capability to simultaneously access different length scales enables us to consistently describe molecular and material properties. We can reassign (13)C NMR chemical shifts and analyze the dependence of phase properties on molecular shape. Focusing on the elastic constants we can draw some general conclusions on the unconventional behavior of bent-core nematics and highlight the crucial role of a properly-bent shape. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stability, elastic and electronic properties of a novel BN2 sheet with extended hexagons with N-N bonds

NASA Astrophysics Data System (ADS)

Waters, Kevin; Pandey, Ravindra

2018-04-01

A new B-N monolayer material (BN2) consisting of a network of extended hexagons is predicted using density functional theory. The distinguishable nature of this 2D material is found to be the presence of the bonded N atoms (N-N) in the lattice. Analysis of the phonon dispersion curves show this phase of BN2 to be stable. The calculated elastic properties exhibit anisotropic mechanical properties that surpass graphene in the armchair direction. The BN2 monolayer is metallic with in-plane p states dominating the Fermi level. Novel applications resulting from a strong anisotropic mechanical strength together with the metallic properties of the BN2 sheet with the extended hexagons with N-N bonds may enable future innovation at the nanoscale.

Structural, microstructural, dielectric and ferroelectric properties of lead free Ba0.85Ca0.15Zr0.1Ti0.9O3 ceramic

NASA Astrophysics Data System (ADS)

Sharma, Sarita; Sharma, Hakikat; Negi, N. S.

2018-05-01

Lead free Ba0.85Ca0.15Zr0.1Ti0.9O3(BCTZ) ceramic has been synthesized by sol-gel method. Properties of material are studied at different sintering temperatures for 5 hours. Structural and microstructural properties are analyzed by using X-ray diffractrometer (XRD) and scanning electron microscopy (SEM) at annealing temperature of 850°C and 1050°C XRD pattern confirm the perovskite structure of the material without any unwanted phases crystalinity increased with increase of sintering temperature so as roughness and porosity is decreased as shown by SEM micrographs. There is large improvement in density with rise of sintering temperature which also leads to drastic change in ferroelectric and dielectric properties.

Exploring Anomalous Polarization Dynamics in Organometallic Halide Perovskites

DOE PAGES

Ahmadi, Mahshid; Collins, Liam; Puretzky, Alexander; ...

2018-01-22

Organometallic halide perovskites (OMHPs) have attracted broad attention as prospective materials for optoelectronic applications. Among the many anomalous properties of these materials, of special interest are the ferroelectric properties including both classical and relaxor-like components, as a potential origin of slow dynamics, field enhancement, and anomalous mobilities. Here, ferroelectric properties of the three representative OMHPs are explored, including FAPb xSn 1–xI 3 (x = 0, x = 0.85) and FA 0.85MA 0.15PbI 3 using band excitation piezoresponse force microscopy and contact mode Kelvin probe force microscopy, providing insight into long- and short-range dipole and charge dynamics in these materials andmore » probing ferroelectric density of states. Furthermore, second-harmonic generation in thin films of OMHPs is observed, providing a direct information on the noncentrosymmetric polarization in such materials. Overall, the data provide strong evidence for the presence of ferroelectric domains in these systems; however, the domain dynamics is suppressed by fast ion dynamics. These materials hence present the limit of ferroelectric materials with spontaneous polarization dynamically screened by ionic and electronic carriers.« less

Exploring Anomalous Polarization Dynamics in Organometallic Halide Perovskites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmadi, Mahshid; Collins, Liam; Puretzky, Alexander

Organometallic halide perovskites (OMHPs) have attracted broad attention as prospective materials for optoelectronic applications. Among the many anomalous properties of these materials, of special interest are the ferroelectric properties including both classical and relaxor-like components, as a potential origin of slow dynamics, field enhancement, and anomalous mobilities. Here, ferroelectric properties of the three representative OMHPs are explored, including FAPb xSn 1–xI 3 (x = 0, x = 0.85) and FA 0.85MA 0.15PbI 3 using band excitation piezoresponse force microscopy and contact mode Kelvin probe force microscopy, providing insight into long- and short-range dipole and charge dynamics in these materials andmore » probing ferroelectric density of states. Furthermore, second-harmonic generation in thin films of OMHPs is observed, providing a direct information on the noncentrosymmetric polarization in such materials. Overall, the data provide strong evidence for the presence of ferroelectric domains in these systems; however, the domain dynamics is suppressed by fast ion dynamics. These materials hence present the limit of ferroelectric materials with spontaneous polarization dynamically screened by ionic and electronic carriers.« less

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Topological Insulator State in Thin Bismuth Films Subjected to Plane Tensile Strain

NASA Astrophysics Data System (ADS)

Demidov, E. V.; Grabov, V. M.; Komarov, V. A.; Kablukova, N. S.; Krushel'nitskii, A. N.

2018-03-01

The results of experimental examination of galvanomagnetic properties of thin bismuth films subjected to plane tensile strain resulting from the difference in thermal expansion coefficients of the substrate material and bismuth are presented. The resistivity, the magnetoresistance, and the Hall coefficient were studied at temperatures ranging from 5 to 300 K in magnetic fields as strong as 0.65 T. Carrier densities were calculated. A considerable increase in carrier density in films thinner than 30 nm was observed. This suggests that surface states are more prominent in thin bismuth films on mica substrates, while the films themselves may exhibit the properties of a topological insulator.

Distributions and motions of nearby stars defined by objective prism surveys and Hipparcos data

NASA Technical Reports Server (NTRS)

Hemenway, P. D.; Lee, J. T.; Upgren, A. R.

1997-01-01

Material and objective prism spectral classification work is used to determine the space density distribution of nearby common stars to the limits of objective prism spectral surveys. The aim is to extend the knowledge of the local densities of specific spectral types from a radius of 25 pc from the sun, as limited in the Gliese catalog of nearby stars, to 50 pc or more. Future plans for the application of these results to studies of the kinematic and dynamical properties of stars in the solar neighborhood as a function of their physical properties and ages are described.

Structural design of graphene for use in electrochemical energy storage devices.

PubMed

Chen, Kunfeng; Song, Shuyan; Liu, Fei; Xue, Dongfeng

2015-10-07

There are many practical challenges in the use of graphene materials as active components in electrochemical energy storage devices. Graphene has a much lower capacitance than the theoretical capacitance of 550 F g(-1) for supercapacitors and 744 mA h g(-1) for lithium ion batteries. The macroporous nature of graphene limits its volumetric energy density and the low packing density of graphene-based electrodes prevents its use in commercial applications. Increases in the capacity, energy density and power density of electroactive graphene materials are strongly dependent on their microstructural properties, such as the number of defects, stacking, the use of composite materials, conductivity, the specific surface area and the packing density. The structural design of graphene electrode materials is achieved via six main strategies: the design of non-stacking and three-dimensional graphene; the synthesis of highly packed graphene; the production of graphene with a high specific surface area and high conductivity; the control of defects; functionalization with O, N, B or P heteroatoms; and the formation of graphene composites. These methodologies of structural design are needed for fast electrical charge storage/transfer and the transport of electrolyte ions (Li(+), H(+), K(+), Na(+)) in graphene electrodes. We critically review state-of-the-art progress in the optimization of the electrochemical performance of graphene-based electrode materials. The structure of graphene needs to be designed to develop novel electrochemical energy storage devices that approach the theoretical charge limit of graphene and to deliver electrical energy rapidly and efficiently.

A Statistics-Based Material Property Analysis to Support TPS Characterization

NASA Technical Reports Server (NTRS)

Copeland, Sean R.; Cozmuta, Ioana; Alonso, Juan J.

2012-01-01

Accurate characterization of entry capsule heat shield material properties is a critical component in modeling and simulating Thermal Protection System (TPS) response in a prescribed aerothermal environment. The thermal decomposition of the TPS material during the pyrolysis and charring processes is poorly characterized and typically results in large uncertainties in material properties as inputs for ablation models. These material property uncertainties contribute to large design margins on flight systems and cloud re- construction efforts for data collected during flight and ground testing, making revision to existing models for entry systems more challenging. The analysis presented in this work quantifies how material property uncertainties propagate through an ablation model and guides an experimental test regimen aimed at reducing these uncertainties and characterizing the dependencies between properties in the virgin and charred states for a Phenolic Impregnated Carbon Ablator (PICA) based TPS. A sensitivity analysis identifies how the high-fidelity model behaves in the expected flight environment, while a Monte Carlo based uncertainty propagation strategy is used to quantify the expected spread in the in-depth temperature response of the TPS. An examination of how perturbations to the input probability density functions affect output temperature statistics is accomplished using a Kriging response surface of the high-fidelity model. Simulations are based on capsule configuration and aerothermal environments expected during the Mars Science Laboratory (MSL) entry sequence. We identify and rank primary sources of uncertainty from material properties in a flight-relevant environment, show the dependence on spatial orientation and in-depth location on those uncertainty contributors, and quantify how sensitive the expected results are.

Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI 3

DOE PAGES

Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua

2016-01-01

Here we report that many metal halides that contain cations with the ns 2 electronic configuration have recently been discovered as high-performance optoelectronic materials. In particular, solar cells based on lead halide perovskites have shown great promise as evidenced by the rapid increase of the power conversion efficiency. In this paper, we show density functional theory calculations of electronic structure and dielectric and defect properties of CsGeI 3 (a lead-free halide perovskite material). The potential of CsGeI 3 as a solar cell material is assessed based on its intrinsic properties. We find anomalously large Born effective charges and a largemore » static dielectric constant dominated by lattice polarization, which should reduce carrier scattering, trapping, and recombination by screening charged defects and impurities. Defect calculations show that CsGeI 3 is a p-type semiconductor and its hole density can be modified by varying the chemical potentials of the constituent elements. Despite the reduction of long-range Coulomb attraction by strong screening, the iodine vacancy in CsGeI3 is found to be a deep electron trap due to the short-range potential, i.e., strong Ge–Ge covalent bonding, which should limit electron transport efficiency in p-type CsGeI 3. This is in contrast to the shallow iodine vacancies found in several Pb and Sn halide perovskites (e.g., CH 3NH 3PbI 3, CH 3NH 3SnI 3, and CsSnI 3). The low-hole-density CsGeI 3 may be a useful solar absorber material but the presence of the low-energy deep iodine vacancy may significantly reduce the open circuit voltage of the solar cell. Still, on the other hand, CsGeI 3 may be used as an efficient hole transport material in solar cells due to its small hole effective mass, the absence of low-energy deep hole traps, and the favorable band offset with solar absorber materials such as dye molecules and CH 3NH 3PbI 3.« less

Thermo-Electron Ballistic Coolers or Heaters

NASA Technical Reports Server (NTRS)

Choi, Sang H.

2003-01-01

Electronic heat-transfer devices of a proposed type would exploit some of the quantum-wire-like, pseudo-superconducting properties of single-wall carbon nanotubes or, optionally, room-temperature-superconducting polymers (RTSPs). The devices are denoted thermo-electron ballistic (TEB) coolers or heaters because one of the properties that they exploit is the totally or nearly ballistic (dissipation or scattering free) transport of electrons. This property is observed in RTSPs and carbon nanotubes that are free of material and geometric defects, except under conditions in which oscillatory electron motions become coupled with vibrations of the nanotubes. Another relevant property is the high number density of electrons passing through carbon nanotubes -- sufficient to sustain electron current densities as large as 100 MA/square cm. The combination of ballistic motion and large current density should make it possible for TEB devices to operate at low applied potentials while pumping heat at rates several orders of magnitude greater than those of thermoelectric devices. It may also enable them to operate with efficiency close to the Carnot limit. In addition, the proposed TEB devices are expected to operate over a wider temperature range

Effects of mechanical strain on the performance of germanene sheets: Strength, failure behavior, and electronic structure

NASA Astrophysics Data System (ADS)

Ding, Ning; Wang, Huan; Liu, Long; Guo, Weimin; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-02-01

As a two-dimensional material with a low-buckling structure, germanene has attracted considerable interest because of its excellent physical properties, such as massless Dirac fermions and quantum spin Hall effect. The mechanical characteristics of germanene are of the utmost importance when one is assessing its viability for nanodevices, especially for ones with defects. In this work, the stabilities, mechanical properties, and changes in electronic properties under mechanical strain for both pristine and defective germanene sheets were studied and analyzed with use of density functional theory. The mechanical properties of defect-free germanene exhibited obvious anisotropy along different directions. The mechanical properties of germanene sheets exhibited high sensitivity to the defect parameters, such as the linear density of vacancies, the width of the cracks, and the inflection angles caused by the grain boundaries. In addition, the applied mechanical strain changed the electronic properties of germanene to a large extent. The information obtained will be useful for the understanding and potential application of germanene.

Mechanical and water soaking properties of medium density fiberboard with wood fiber and soybean protein adhesive.

PubMed

Li, Xin; Li, Yonghui; Zhong, Zhikai; Wang, Donghai; Ratto, Jo A; Sheng, Kuichuan; Sun, Xiuzhi Susan

2009-07-01

Soybean protein is a renewable and abundant material that offers an alternative to formaldehyde-based resins. In this study, soybean protein was modified with sodium dodecyl sulfate (SDS) as an adhesive for wood fiber medium density fiberboard (MDF) preparation. Second-order response surface regression models were used to study the effects and interactions of initial moisture content (IMC) of coated wood fiber, press time (PT) and temperature on mechanical and water soaking properties of MDF. Results showed that IMC of coated fiber was the dominant influencing factor. Mechanical and soaking properties improved as IMC increased and reached their highest point at an IMC of 35%. Press time and temperature also had a significant effect on mechanical and water soaking properties of MDF. Second-order regression results showed that there were strong relationships between mechanical and soaking properties of MDF and processing parameters. Properties of MDF made using soybean protein adhesive are similar to those of commercial board.