Evaluation of ceramics for stator application: Gas turbine engine report

NASA Technical Reports Server (NTRS)

Trela, W.; Havstad, P. H.

1978-01-01

Current ceramic materials, component fabrication processes, and reliability prediction capability for ceramic stators in an automotive gas turbine engine environment are assessed. Simulated engine duty cycle testing of stators conducted at temperatures up to 1093 C is discussed. Materials evaluated are SiC and Si3N4 fabricated from two near-net-shape processes: slip casting and injection molding. Stators for durability cycle evaluation and test specimens for material property characterization, and reliability prediction model prepared to predict stator performance in the simulated engine environment are considered. The status and description of the work performed for the reliability prediction modeling, stator fabrication, material property characterization, and ceramic stator evaluation efforts are reported.

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

Prediction of Fracture Behavior in Rock and Rock-like Materials Using Discrete Element Models

NASA Astrophysics Data System (ADS)

Katsaga, T.; Young, P.

2009-05-01

The study of fracture initiation and propagation in heterogeneous materials such as rock and rock-like materials are of principal interest in the field of rock mechanics and rock engineering. It is crucial to study and investigate failure prediction and safety measures in civil and mining structures. Our work offers a practical approach to predict fracture behaviour using discrete element models. In this approach, the microstructures of materials are presented through the combination of clusters of bonded particles with different inter-cluster particle and bond properties, and intra-cluster bond properties. The geometry of clusters is transferred from information available from thin sections, computed tomography (CT) images and other visual presentation of the modeled material using customized AutoCAD built-in dialog- based Visual Basic Application. Exact microstructures of the tested sample, including fractures, faults, inclusions and void spaces can be duplicated in the discrete element models. Although the microstructural fabrics of rocks and rock-like structures may have different scale, fracture formation and propagation through these materials are alike and will follow similar mechanics. Synthetic material provides an excellent condition for validating the modelling approaches, as fracture behaviours are known with the well-defined composite's properties. Calibration of the macro-properties of matrix material and inclusions (aggregates), were followed with the overall mechanical material responses calibration by adjusting the interfacial properties. The discrete element model predicted similar fracture propagation features and path as that of the real sample material. The path of the fractures and matrix-inclusion interaction was compared using computed tomography images. Initiation and fracture formation in the model and real material were compared using Acoustic Emission data. Analysing the temporal and spatial evolution of AE events, collected during the sample testing, in relation to the CT images allows the precise reconstruction of the failure sequence. Our proposed modelling approach illustrates realistic fracture formation and growth predictions at different loading conditions.

Toward a virtual platform for materials processing

NASA Astrophysics Data System (ADS)

Schmitz, G. J.; Prahl, U.

2009-05-01

Any production is based on materials eventually becoming components of a final product. Material properties being determined by the microstructure of the material thus are of utmost importance both for productivity and reliability of processing during production and for application and reliability of the product components. A sound prediction of materials properties therefore is highly important. Such a prediction requires tracking of microstructure and properties evolution along the entire component life cycle starting from a homogeneous, isotropic and stress-free melt and eventually ending in failure under operational load. This article will outline ongoing activities at the RWTH Aachen University aiming at establishing a virtual platform for materials processing comprising a virtual, integrative numerical description of processes and of the microstructure evolution along the entire production chain and even extending further toward microstructure and properties evolution under operational conditions.

Characterizing the Properties of a Woven SiC/SiC Composite Using W-CEMCAN Computer Code

NASA Technical Reports Server (NTRS)

Murthy, Pappu L. N.; Mital, Subodh K.; DiCarlo, James A.

1999-01-01

A micromechanics based computer code to predict the thermal and mechanical properties of woven ceramic matrix composites (CMC) is developed. This computer code, W-CEMCAN (Woven CEramic Matrix Composites ANalyzer), predicts the properties of two-dimensional woven CMC at any temperature and takes into account various constituent geometries and volume fractions. This computer code is used to predict the thermal and mechanical properties of an advanced CMC composed of 0/90 five-harness (5 HS) Sylramic fiber which had been chemically vapor infiltrated (CVI) with boron nitride (BN) and SiC interphase coatings and melt-infiltrated (MI) with SiC. The predictions, based on the bulk constituent properties from the literature, are compared with measured experimental data. Based on the comparison. improved or calibrated properties for the constituent materials are then developed for use by material developers/designers. The computer code is then used to predict the properties of a composite with the same constituents but with different fiber volume fractions. The predictions are compared with measured data and a good agreement is achieved.

Organic Materials For Optical Switching

NASA Technical Reports Server (NTRS)

Cardelino, Beatriz H.

1993-01-01

Equations predict properties of candidate materials. Report presents results of theoretical study of nonlinear optical properties of organic materials. Such materials used in optical switching devices for computers and telecommunications, replacing electronic switches. Optical switching potentially offers extremely high information throughout in compact hardware.

Computationally Driven Two-Dimensional Materials Design: What Is Next?

DOE PAGES

Pan, Jie; Lany, Stephan; Qi, Yue

2017-07-17

Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that ferromagnetism can be achieved in functionalized nitride MXene based on first-principles calculations. Their computational results shed light on a potentially vast group of materials for the realization of 2D magnets. In this Perspective, we briefly summarize the promising properties of 2D materials and the role theory has played in predicting these properties. Additionally, we discuss challenges and opportunities to boost the power of computation formore » the prediction of the 'structure-property-process (synthesizability)' relationship of 2D materials.« less

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.

RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells.

PubMed

Kaspi, Omer; Yosipof, Abraham; Senderowitz, Hanoch

2017-06-06

An important aspect of chemoinformatics and material-informatics is the usage of machine learning algorithms to build Quantitative Structure Activity Relationship (QSAR) models. The RANdom SAmple Consensus (RANSAC) algorithm is a predictive modeling tool widely used in the image processing field for cleaning datasets from noise. RANSAC could be used as a "one stop shop" algorithm for developing and validating QSAR models, performing outlier removal, descriptors selection, model development and predictions for test set samples using applicability domain. For "future" predictions (i.e., for samples not included in the original test set) RANSAC provides a statistical estimate for the probability of obtaining reliable predictions, i.e., predictions within a pre-defined number of standard deviations from the true values. In this work we describe the first application of RNASAC in material informatics, focusing on the analysis of solar cells. We demonstrate that for three datasets representing different metal oxide (MO) based solar cell libraries RANSAC-derived models select descriptors previously shown to correlate with key photovoltaic properties and lead to good predictive statistics for these properties. These models were subsequently used to predict the properties of virtual solar cells libraries highlighting interesting dependencies of PV properties on MO compositions.

Designing Optical Properties in DNA-Programmed Nanoparticle Superlattices

NASA Astrophysics Data System (ADS)

Ross, Michael Brendan

A grand challenge of modern science has been the ability to predict and design the properties of new materials. This approach to the a priori design of materials presents a number of challenges including: predictable properties of the material building blocks, a programmable means for arranging such building blocks into well understood architectures, and robust models that can predict the properties of these new materials. In this dissertation, we present a series of studies that describe how optical properties in DNA-programmed nanoparticle superlattices can be predicted prior to their synthesis. The first chapter provides a history and introduction to the study of metal nanoparticle arrays. Chapter 2 surveys and compares several geometric models and electrodynamics simulations with the measured optical properties of DNA-nanoparticle superlattices. Chapter 3 describes silver nanoparticle superlattices (rather than gold) and identifies their promise as plasmonic metamaterials. In chapter 4, the concept of plasmonic metallurgy is introduced, whereby it is demonstrated that concepts from materials science and metallurgy can be applied to the optical properties of mixed metallic plasmonic materials, unveiling rich and tunable optical properties such as color and asymmetric reflectivity. Chapter 5 presents a comprehensive theoretical exploration of anisotropy (non-spherical) in nanoparticle superlattice architectures. The role of anisotropy is discussed both on the nanoscale, where several desirable metamaterial properties can be tuned from the ultraviolet to near-infrared, and on the mesoscale, where the size and shape of a superlattice is demonstrated to have a pronounced effect on the observed far-field optical properties. Chapter 6 builds upon those theoretical data presented in chapter 5, including the experimental realization of size and shape dependent properties in DNA-programmed superlattices. Specifically, nanoparticle spacing is explored as a parameter that can be used to influence the properties of mesoscale single crystal superlattices, such that they exhibit either plasmonic absorption or photonic scattering. This concept is generalized through simulation, which demonstrates that the crystal habit (size, shape, and morphology) is a powerful design parameter for optical properties in mesoscale nanoparticle assemblies. Finally, chapter 7 summarizes these data and their impact, and puts them in context regarding future opportunities. This work presents a comprehensive demonstration that the optical properties of nanoparticle-based architectures can be precisely controlled and deliberately designed a priori using the unique programmability of DNA and the use of several levels of predictive electromagnetic theory.

Prediction of shock initiation thresholds and ignition probability of polymer-bonded explosives using mesoscale simulations

NASA Astrophysics Data System (ADS)

Kim, Seokpum; Wei, Yaochi; Horie, Yasuyuki; Zhou, Min

2018-05-01

The design of new materials requires establishment of macroscopic measures of material performance as functions of microstructure. Traditionally, this process has been an empirical endeavor. An approach to computationally predict the probabilistic ignition thresholds of polymer-bonded explosives (PBXs) using mesoscale simulations is developed. The simulations explicitly account for microstructure, constituent properties, and interfacial responses and capture processes responsible for the development of hotspots and damage. The specific mechanisms tracked include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, and heat conduction. The probabilistic analysis uses sets of statistically similar microstructure samples to directly mimic relevant experiments for quantification of statistical variations of material behavior due to inherent material heterogeneities. The particular thresholds and ignition probabilities predicted are expressed in James type and Walker-Wasley type relations, leading to the establishment of explicit analytical expressions for the ignition probability as function of loading. Specifically, the ignition thresholds corresponding to any given level of ignition probability and ignition probability maps are predicted for PBX 9404 for the loading regime of Up = 200-1200 m/s where Up is the particle speed. The predicted results are in good agreement with available experimental measurements. A parametric study also shows that binder properties can significantly affect the macroscopic ignition behavior of PBXs. The capability to computationally predict the macroscopic engineering material response relations out of material microstructures and basic constituent and interfacial properties lends itself to the design of new materials as well as the analysis of existing materials.

Computational methods for 2D materials: discovery, property characterization, and application design.

PubMed

Paul, J T; Singh, A K; Dong, Z; Zhuang, H; Revard, B C; Rijal, B; Ashton, M; Linscheid, A; Blonsky, M; Gluhovic, D; Guo, J; Hennig, R G

2017-11-29

The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials' electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.

Environmental exposure effects on composite materials for commercial aircraft

NASA Technical Reports Server (NTRS)

Gibbons, M. N.

1982-01-01

The data base for composite materials' properties as they are affected by the environments encountered in operating conditions, both in flight and at ground terminals is expanded. Absorbed moisture degrades the mechanical properties of graphite/epoxy laminates at elevated temperatures. Since airplane components are frequently exposed to atmospheric moisture, rain, and accumulated water, quantitative data are required to evaluate the amount of fluids absorbed under various environmental conditions and the subsequent effects on material properties. In addition, accelerated laboratory test techniques are developed are reliably capable of predicting long term behavior. An accelerated environmental exposure testing procedure is developed, and experimental results are correlated and compared with analytical results to establish the level of confidence for predicting composite material properties.

A three-dimensional inverse finite element analysis of the heel pad.

PubMed

Chokhandre, Snehal; Halloran, Jason P; van den Bogert, Antonie J; Erdemir, Ahmet

2012-03-01

Quantification of plantar tissue behavior of the heel pad is essential in developing computational models for predictive analysis of preventive treatment options such as footwear for patients with diabetes. Simulation based studies in the past have generally adopted heel pad properties from the literature, in return using heel-specific geometry with material properties of a different heel. In exceptional cases, patient-specific material characterization was performed with simplified two-dimensional models, without further evaluation of a heel-specific response under different loading conditions. The aim of this study was to conduct an inverse finite element analysis of the heel in order to calculate heel-specific material properties in situ. Multidimensional experimental data available from a previous cadaver study by Erdemir et al. ("An Elaborate Data Set Characterizing the Mechanical Response of the Foot," ASME J. Biomech. Eng., 131(9), pp. 094502) was used for model development, optimization, and evaluation of material properties. A specimen-specific three-dimensional finite element representation was developed. Heel pad material properties were determined using inverse finite element analysis by fitting the model behavior to the experimental data. Compression dominant loading, applied using a spherical indenter, was used for optimization of the material properties. The optimized material properties were evaluated through simulations representative of a combined loading scenario (compression and anterior-posterior shear) with a spherical indenter and also of a compression dominant loading applied using an elevated platform. Optimized heel pad material coefficients were 0.001084 MPa (μ), 9.780 (α) (with an effective Poisson's ratio (ν) of 0.475), for a first-order nearly incompressible Ogden material model. The model predicted structural response of the heel pad was in good agreement for both the optimization (<1.05% maximum tool force, 0.9% maximum tool displacement) and validation cases (6.5% maximum tool force, 15% maximum tool displacement). The inverse analysis successfully predicted the material properties for the given specimen-specific heel pad using the experimental data for the specimen. The modeling framework and results can be used for accurate predictions of the three-dimensional interaction of the heel pad with its surroundings.

Computational methods for 2D materials: discovery, property characterization, and application design

NASA Astrophysics Data System (ADS)

Paul, J. T.; Singh, A. K.; Dong, Z.; Zhuang, H.; Revard, B. C.; Rijal, B.; Ashton, M.; Linscheid, A.; Blonsky, M.; Gluhovic, D.; Guo, J.; Hennig, R. G.

2017-11-01

The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials’ electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.

A polymer dataset for accelerated property prediction and design

DOE PAGES

Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; ...

2016-03-01

Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate targetmore » of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. As a result, it will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.« less

Prediction of high temperature metal matrix composite ply properties

NASA Technical Reports Server (NTRS)

Caruso, J. J.; Chamis, C. C.

1988-01-01

The application of the finite element method (superelement technique) in conjunction with basic concepts from mechanics of materials theory is demonstrated to predict the thermomechanical behavior of high temperature metal matrix composites (HTMMC). The simulated behavior is used as a basis to establish characteristic properties of a unidirectional composite idealized an as equivalent homogeneous material. The ply properties predicted include: thermal properties (thermal conductivities and thermal expansion coefficients) and mechanical properties (moduli and Poisson's ratio). These properties are compared with those predicted by a simplified, analytical composite micromechanics model. The predictive capabilities of the finite element method and the simplified model are illustrated through the simulation of the thermomechanical behavior of a P100-graphite/copper unidirectional composite at room temperature and near matrix melting temperature. The advantage of the finite element analysis approach is its ability to more precisely represent the composite local geometry and hence capture the subtle effects that are dependent on this. The closed form micromechanics model does a good job at representing the average behavior of the constituents to predict composite behavior.

Material scientific approach to predict nano materials risk of adverse health effects

NASA Astrophysics Data System (ADS)

Matsui, Yasuto; Miyaoi, Kenichi; Hayashi, Takeshi; Yamaguchi, Yukio

2009-05-01

To estimate the potential risk of nano materials, correlations were investigated between material properties and various biomarkers indicating adverse effects on humans. Nano materials have a variety of properties such as solubility, iso-electric point, crystal shape, BET specific surface area and so on. The purpose of our work was to predict relationships between material properties and hazard data by undertaking statistical survey of eleven papers arguing cell viability assays. The reviewed papers associate cytotoxicity (i) mainly with particle volume and (ii) a certain degree with particle solubility, with relatively large variability of toxicological responses. At present nanomaterials are often very broadly named, defined and categorized based upon only their chief chemical composition or product shape - e.g., "titanium," "carbon black," "nano tubes," etc. Such rough, imprecise categorization serves little or no useful purpose when attempting risk assessments for every nano material produced differently, since even materials with the same name can possess different properties and consequently different degrees of hazards.

Local mechanical properties of LFT injection molded parts: Numerical simulations versus experiments

NASA Astrophysics Data System (ADS)

Desplentere, F.; Soete, K.; Bonte, H.; Debrabandere, E.

2014-05-01

In predictive engineering for polymer processes, the proper prediction of material microstructure from known processing conditions and constituent material properties is a critical step forward properly predicting bulk properties in the finished composite. Operating within the context of long-fiber thermoplastics (LFT, length < 15mm) this investigation concentrates on the prediction of the local mechanical properties of an injection molded part. To realize this, the Autodesk Simulation Moldflow Insight 2014 software has been used. In this software, a fiber breakage algorithm for the polymer flow inside the mold is available. Using well known micro mechanic formulas allow to combine the local fiber length with the local orientation into local mechanical properties. Different experiments were performed using a commercially available glass fiber filled compound to compare the measured data with the numerical simulation results. In this investigation, tensile tests and 3 point bending tests are considered. To characterize the fiber length distribution of the polymer melt entering the mold (necessary for the numerical simulations), air shots were performed. For those air shots, similar homogenization conditions were used as during the injection molding tests. The fiber length distribution is characterized using automated optical method on samples for which the matrix material is burned away. Using the appropriate settings for the different experiments, good predictions of the local mechanical properties are obtained.

Ab initio Design of Noncentrosymmetric Metals: Crystal Engineering in Oxide Heterostructures

DTIC Science & Technology

2015-07-29

electronic, magnetic, and optical properties of these materials are reported. Where available the experimental studies of these systems through...RevModPhys.86.1189 James M. Rondinelli, Emmanouil Kioupakis. Predicting and Designing Optical Properties of Inorganic Materials , Annual Review of Materials ...Advances in oxide materials : Preparation, properties , performance, at University of California, Santa Barbara California, USA (August 28, 2014

Development of procedures for calculating stiffness and damping properties of elastomers. Part 3: The effects of temperature, dissipation level and geometry

NASA Technical Reports Server (NTRS)

Smalley, A. J.; Tessarzik, J. M.

1975-01-01

Effects of temperature, dissipation level and geometry on the dynamic behavior of elastomer elements were investigated. Force displacement relationships in elastomer elements and the effects of frequency, geometry and temperature upon these relationships are reviewed. Based on this review, methods of reducing stiffness and damping data for shear and compression test elements to material properties (storage and loss moduli) and empirical geometric factors are developed and tested using previously generated experimental data. A prediction method which accounts for large amplitudes of deformation is developed on the assumption that their effect is to increase temperature through the elastomers, thereby modifying the local material properties. Various simple methods of predicting the radial stiffness of ring cartridge elements are developed and compared. Material properties were determined from the shear specimen tests as a function of frequency and temperature. Using these material properties, numerical predictions of stiffness and damping for cartridge and compression specimens were made and compared with corresponding measurements at different temperatures, with encouraging results.

Fatigue properties of JIS H3300 C1220 copper for strain life prediction

NASA Astrophysics Data System (ADS)

Harun, Muhammad Faiz; Mohammad, Roslina

2018-05-01

The existing methods for estimating strain life parameters are dependent on the material's monotonic tensile properties. However, a few of these methods yield quite complicated expressions for calculating fatigue parameters, and are specific to certain groups of materials only. The Universal Slopes method, Modified Universal Slopes method, Uniform Material Law, the Hardness method, and Medians method are a few existing methods for predicting strain-life fatigue based on monotonic tensile material properties and hardness of material. In the present study, nine methods for estimating fatigue life and properties are applied on JIS H3300 C1220 copper to determine the best methods for strain life estimation of this ductile material. Experimental strain-life curves are compared to estimations obtained using each method. Muralidharan-Manson's Modified Universal Slopes method and Bäumel-Seeger's method for unalloyed and low-alloy steels are found to yield batter accuracy in estimating fatigue life with a deviation of less than 25%. However, the prediction of both methods only yield much better accuracy for a cycle of less than 1000 or for strain amplitudes of more than 1% and less than 6%. Manson's Original Universal Slopes method and Ong's Modified Four-Point Correlation method are found to predict the strain-life fatigue of copper with better accuracy for a high number of cycles of strain amplitudes of less than 1%. The differences between mechanical behavior during monotonic and cyclic loading and the complexity in deciding the coefficient in an equation are probably the reason for the lack of a reliable method for estimating fatigue behavior using the monotonic properties of a group of materials. It is therefore suggested that a differential approach and new expressions be developed to estimate the strain-life fatigue parameters for ductile materials such as copper.

Evaluation and prediction of long-term environmental effects on nonmetallic materials

NASA Technical Reports Server (NTRS)

1982-01-01

Changes in functional properties of a broad spectrum of nonmetallic materials as a function of environment and exposure time were evaluated. Models for predicting long-term material performance are discussed. A literature search on specific materials in the space and simulated space environment was carried out and evaluated.

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

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

Li, Yulan; Hu, Shenyang; Sun, Xin

Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiatedmore » nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.« less

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

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

Li, Yulan; Hu, Shenyang; Sun, Xin

Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field (PF) method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the PF method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclearmore » materials are reviewed. The review shows that 1) FP models can correctly describe important phenomena such as spatial dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; 2) The PF method can qualitatively and quantitatively simulate 2-D and 3-D microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and 3) The FP method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the PF method, as applied to irradiation effects in nuclear materials.« less

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

DOE PAGES

Li, Yulan; Hu, Shenyang; Sun, Xin; ...

2017-04-14

Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiatedmore » nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.« less

High Fidelity Ion Beam Simulation of High Dose Neutron Irradiation

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

Was, Gary; Wirth, Brian; Motta, Athur

The objective of this proposal is to demonstrate the capability to predict the evolution of microstructure and properties of structural materials in-reactor and at high doses, using ion irradiation as a surrogate for reactor irradiations. “Properties” includes both physical properties (irradiated microstructure) and the mechanical properties of the material. Demonstration of the capability to predict properties has two components. One is ion irradiation of a set of alloys to yield an irradiated microstructure and corresponding mechanical behavior that are substantially the same as results from neutron exposure in the appropriate reactor environment. Second is the capability to predict the irradiatedmore » microstructure and corresponding mechanical behavior on the basis of improved models, validated against both ion and reactor irradiations and verified against ion irradiations. Taken together, achievement of these objectives will yield an enhanced capability for simulating the behavior of materials in reactor irradiations.« less

Multi-modality gellan gum-based tissue-mimicking phantom with targeted mechanical, electrical, and thermal properties.

PubMed

Chen, Roland K; Shih, A J

2013-08-21

This study develops a new class of gellan gum-based tissue-mimicking phantom material and a model to predict and control the elastic modulus, thermal conductivity, and electrical conductivity by adjusting the mass fractions of gellan gum, propylene glycol, and sodium chloride, respectively. One of the advantages of gellan gum is its gelling efficiency allowing highly regulable mechanical properties (elastic modulus, toughness, etc). An experiment was performed on 16 gellan gum-based tissue-mimicking phantoms and a regression model was fit to quantitatively predict three material properties (elastic modulus, thermal conductivity, and electrical conductivity) based on the phantom material's composition. Based on these material properties and the regression model developed, tissue-mimicking phantoms of porcine spinal cord and liver were formulated. These gellan gum tissue-mimicking phantoms have the mechanical, thermal, and electrical properties approximately equivalent to those of the spinal cord and the liver.

Comptational Design Of Functional CA-S-H and Oxide Doped Alloy Systems

NASA Astrophysics Data System (ADS)

Yang, Shizhong; Chilla, Lokeshwar; Yang, Yan; Li, Kuo; Wicker, Scott; Zhao, Guang-Lin; Khosravi, Ebrahim; Bai, Shuju; Zhang, Boliang; Guo, Shengmin

Computer aided functional materials design accelerates the discovery of novel materials. This presentation will cover our recent research advance on the Ca-S-H system properties prediction and oxide doped high entropy alloy property simulation and experiment validation. Several recent developed computational materials design methods were utilized to the two systems physical and chemical properties prediction. A comparison of simulation results to the corresponding experiment data will be introduced. This research is partially supported by NSF CIMM project (OIA-15410795 and the Louisiana BoR), NSF HBCU Supplement climate change and ecosystem sustainability subproject 3, and LONI high performance computing time allocation loni mat bio7.

Micromechanics for particulate reinforced composites

NASA Technical Reports Server (NTRS)

Murthy, Pappu L. N.; Goldberg, Robert K.; Mital, Subodh K.

1996-01-01

A set of micromechanics equations for the analysis of particulate reinforced composites is developed using the mechanics of materials approach. Simplified equations are used to compute homogenized or equivalent thermal and mechanical properties of particulate reinforced composites in terms of the properties of the constituent materials. The microstress equations are also presented here to decompose the applied stresses on the overall composite to the microstresses in the constituent materials. The properties of a 'generic' particulate composite as well as those of a particle reinforced metal matrix composite are predicted and compared with other theories as well as some experimental data. The micromechanics predictions are in excellent agreement with the measured values.

Prediction of nonlinear optical properties of organic materials. General theoretical considerations

NASA Technical Reports Server (NTRS)

Cardelino, B.; Moore, C.; Zutaut, S.

1993-01-01

The prediction of nonlinear optical properties of organic materials is geared to assist materials scientists in the selection of good candidate molecules. A brief summary of the quantum mechanical methods used for estimating hyperpolarizabilities will be presented. The advantages and limitations of each technique will be discussed. Particular attention will be given to the finite-field method for calculating first and second order hyperpolarizabilities, since this method is better suited for large molecules. Corrections for dynamic fields and bulk effects will be discussed in detail, focusing on solvent effects, conformational isomerization, core effects, dispersion, and hydrogen bonding. Several results will be compared with data obtained from third-harmonic-generation (THG) and dc-induced second harmonic generation (EFISH) measurements. These comparisons will demonstrate the qualitative ability of the method to predict the relative strengths of hyperpolarizabilities of a class of compounds. The future application of molecular mechanics, as well as other techniques, in the study of bulk properties and solid state defects will be addressed. The relationship between large values for nonlinear optical properties and large conjugation lengths is well known, and is particularly important for third-order processes. For this reason, the materials with the largest observed nonresonant third-order properties are conjugated polymers. An example of this type of polymer is polydiacetylene. One of the problems in dealing with polydiacetylene is that substituents which may enhance its nonlinear properties may ultimately prevent it from polymerizing. A model which attempts to predict the likelihood of solid-state polymerization is considered, along with the implications of the assumptions that are used. Calculations of the third-order optical properties and their relationship to first-order properties and energy gaps will be discussed. The relationship between monomeric and polymeric third-order optical properties will also be considered.

Predicting Pattern Tooling and Casting Dimensions for Investment Casting, Phase III

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

Sabau, Adrian S

2008-04-01

Efforts during Phase III focused mainly on the shell-alloy systems. A high melting point alloy, 17-4PH stainless steel, was considered. The experimental part of the program was conducted at ORNL and commercial foundries, where wax patterns were injected, molds were invested, and alloys were poured. Shell molds made of fused-silica and alumino-silicates were considered. A literature review was conducted on thermophysical and thermomechanical properties alumino-silicates. Material property data, which were not available from material suppliers, was obtained. For all the properties of 17-4PH stainless steel, the experimental data available in the literature did not cover the entire temperature range necessarymore » for process simulation. Thus, some material properties were evaluated using ProCAST, based on CompuTherm database. A comparison between the predicted material property data and measured property data was made. It was found that most material properties were accurately predicted only over several temperature ranges. No experimental data for plastic modulus were found. Thus, several assumptions were made and ProCAST recommendations were followed in order to obtain a complete set of mechanical property data at high temperatures. Thermal expansion measurements for the 17-4PH alloy were conducted during heating and cooling. As a function of temperature, the thermal expansion for both the alloy and shell mold materials showed different evolution on heating and cooling. Numerical simulations were performed using ProCAST for the investment casting of 17-4PH stainless steel parts in fused silica molds using the thermal expansion obtained on heating and another one with thermal expansion obtained on cooling. Since the fused silica shells had the lowest thermal expansion properties in the industry, the dewaxing phase, including the coupling between wax-shell systems, was neglected. The shell mold was considered to be a pure elastic material. The alloy dimensions were obtained from numerical simulations. For 17-4PH stainless steel parts, the alloy shrinkage factors were over-predicted, as compared with experimental data. Additional R&D focus was placed on obtaining material property data for filled waxes, waxes that are common in the industry. For the first time in the investment casting industry, the thermo-mechanical properties of unfilled and filled waxes were measured. Test specimens of three waxes were injected at commercial foundries. Rheometry measurement of filled waxes was conducted at ORNL. The analysis of the rheometry data to obtain viscoelastic properties was not completed due to the reduction in the budget of the project (approximately 50% funds were received).« less

Engineering the Mechanical Properties of Polymer Networks with Precise Doping of Primary Defects.

PubMed

Chan, Doreen; Ding, Yichuan; Dauskardt, Reinhold H; Appel, Eric A

2017-12-06

Polymer networks are extensively utilized across numerous applications ranging from commodity superabsorbent polymers and coatings to high-performance microelectronics and biomaterials. For many applications, desirable properties are known; however, achieving them has been challenging. Additionally, the accurate prediction of elastic modulus has been a long-standing difficulty owing to the presence of loops. By tuning the prepolymer formulation through precise doping of monomers, specific primary network defects can be programmed into an elastomeric scaffold, without alteration of their resulting chemistry. The addition of these monomers that respond mechanically as primary defects is used both to understand their impact on the resulting mechanical properties of the materials and as a method to engineer the mechanical properties. Indeed, these materials exhibit identical bulk and surface chemistry, yet vastly different mechanical properties. Further, we have adapted the real elastic network theory (RENT) to the case of primary defects in the absence of loops, thus providing new insights into the mechanism for material strength and failure in polymer networks arising from primary network defects, and to accurately predict the elastic modulus of the polymer system. The versatility of the approach we describe and the fundamental knowledge gained from this study can lead to new advancements in the development of novel materials with precisely defined and predictable chemical, physical, and mechanical properties.

Predicting the structure of screw dislocations in nanoporous materials

NASA Astrophysics Data System (ADS)

Walker, Andrew M.; Slater, Ben; Gale, Julian D.; Wright, Kate

2004-10-01

Extended microscale crystal defects, including dislocations and stacking faults, can radically alter the properties of technologically important materials. Determining the atomic structure and the influence of defects on properties remains a major experimental and computational challenge. Using a newly developed simulation technique, the structure of the 1/2a <100> screw dislocation in nanoporous zeolite A has been modelled. The predicted channel structure has a spiral form that resembles a nanoscale corkscrew. Our findings suggest that the dislocation will enhance the transport of molecules from the surface to the interior of the crystal while retarding transport parallel to the surface. Crucially, the dislocation creates an activated, locally chiral environment that may have enantioselective applications. These predictions highlight the influence that microscale defects have on the properties of structurally complex materials, in addition to their pivotal role in crystal growth.

A Comparative study of two RVE modelling methods for chopped carbon fiber SMC

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

Chen, Zhangxing; Li, Yi; Shao, Yimin

To achieve vehicle light-weighting, the chopped carbon fiber sheet molding compound (SMC) is identified as a promising material to replace metals. However, there are no effective tools and methods to predict the mechanical property of the chopped carbon fiber SMC due to the high complexity in microstructure features and the anisotropic properties. In this paper, the Representative Volume Element (RVE) approach is used to model the SMC microstructure. Two modeling methods, the Voronoi diagram-based method and the chip packing method, are developed for material RVE property prediction. The two methods are compared in terms of the predicted elastic modulus andmore » the predicted results are validated using the Digital Image Correlation (DIC) tensile test results. Furthermore, the advantages and shortcomings of these two methods are discussed in terms of the required input information and the convenience of use in the integrated processing-microstructure-property analysis.« less

Dielectric properties for prediction of moisture content in Vidalia onions

USDA-ARS?s Scientific Manuscript database

Microwave Sensing provides a means for nondestructively determining the amount of moisture in materials by sensing the dielectric properties of the material. In this study, dielectric properties of Vidalia onions were analyzed for moisture dependence at 13.36 GHz and 23°C for moisture content betwee...

Material Characterization for Ductile Fracture Prediction

NASA Technical Reports Server (NTRS)

Hill, Michael R.

2000-01-01

The research summarized in this document provides valuable information for structural health evaluation of NASA infrastructure. Specifically, material properties are reported which will enable calibration of ductile fracture prediction methods for three high-toughness metallic materials and one aluminum alloy which can be found in various NASA facilities. The task of investigating these materials has also served to validate an overall methodology for ductile fracture prediction is currently being employed at NASA. In facilitating the ability to incorporate various materials into the prediction scheme, we have provided data to enable demonstration of the overall generality of the approach.

Radiation protection using Martian surface materials in human exploration of Mars

NASA Technical Reports Server (NTRS)

Kim, M. H.; Thibeault, S. A.; Wilson, J. W.; Heilbronn, L.; Kiefer, R. L.; Weakley, J. A.; Dueber, J. L.; Fogarty, T.; Wilkins, R.

2001-01-01

To develop materials for shielding astronauts from the hazards of GCR, natural Martian surface materials are considered for their potential as radiation shielding for manned Mars missions. The modified radiation fluences behind various kinds of Martian rocks and regolith are determined by solving the Boltzmann equation using NASA Langley's HZETRN code along with the 1977 Solar Minimum galactic cosmic ray environmental model. To develop structural shielding composite materials for Martian surface habitats, theoretical predictions of the shielding properties of Martian regolith/polyimide composites has been computed to assess their shielding effectiveness. Adding high-performance polymer binders to Martian regolith to enhance structural properties also enhances the shielding properties of these composites because of the added hydrogenous constituents. Heavy ion beam testing of regolith simulant/polyimide composites is planned to validate this prediction. Characterization and proton beam tests are performed to measure structural properties and to compare the shielding effects on microelectronic devices, respectively.

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

Nelson, Stacy; English, Shawn; Briggs, Timothy

Fiber-reinforced composite materials offer light-weight solutions to many structural challenges. In the development of high-performance composite structures, a thorough understanding is required of the composite materials themselves as well as methods for the analysis and failure prediction of the relevant composite structures. However, the mechanical properties required for the complete constitutive definition of a composite material can be difficult to determine through experimentation. Therefore, efficient methods are necessary that can be used to determine which properties are relevant to the analysis of a specific structure and to establish a structure's response to a material parameter that can only be definedmore » through estimation. The objectives of this paper deal with demonstrating the potential value of sensitivity and uncertainty quantification techniques during the failure analysis of loaded composite structures; and the proposed methods are applied to the simulation of the four-point flexural characterization of a carbon fiber composite material. Utilizing a recently implemented, phenomenological orthotropic material model that is capable of predicting progressive composite damage and failure, a sensitivity analysis is completed to establish which material parameters are truly relevant to a simulation's outcome. Then, a parameter study is completed to determine the effect of the relevant material properties' expected variations on the simulated four-point flexural behavior as well as to determine the value of an unknown material property. This process demonstrates the ability to formulate accurate predictions in the absence of a rigorous material characterization effort. Finally, the presented results indicate that a sensitivity analysis and parameter study can be used to streamline the material definition process as the described flexural characterization was used for model validation.« less

Predicting New Materials for Hydrogen Storage Application

PubMed Central

Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer

2009-01-01

Knowledge about the ground-state crystal structure is a prerequisite for the rational understanding of solid-state properties of new materials. To act as an efficient energy carrier, hydrogen should be absorbed and desorbed in materials easily and in high quantities. Owing to the complexity in structural arrangements and difficulties involved in establishing hydrogen positions by x-ray diffraction methods, the structural information of hydrides are very limited compared to other classes of materials (like oxides, intermetallics, etc.). This can be overcome by conducting computational simulations combined with selected experimental study which can save environment, money, and man power. The predicting capability of first-principles density functional theory (DFT) is already well recognized and in many cases structural and thermodynamic properties of single/multi component system are predicted. This review will focus on possible new classes of materials those have high hydrogen content, demonstrate the ability of DFT to predict crystal structure, and search for potential meta-stable phases. Stabilization of such meta-stable phases is also discussed.

Comparison Of Models Of Metal-Matrix Composites

NASA Technical Reports Server (NTRS)

Bigelow, C. A.; Johnson, W. S.; Naik, R. A.

1994-01-01

Report presents comparative review of four mathematical models of micromechanical behaviors of fiber/metal-matrix composite materials. Models differ in various details, all based on properties of fiber and matrix constituent materials, all involve square arrays of fibers continuous and parallel and all assume complete bonding between constituents. Computer programs implementing models used to predict properties and stress-vs.-strain behaviors of unidirectional- and cross-ply laminated composites made of boron fibers in aluminum matrices and silicon carbide fibers in titanium matrices. Stresses in fiber and matrix constituent materials also predicted.

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.

A strategy to apply machine learning to small datasets in materials science

NASA Astrophysics Data System (ADS)

Zhang, Ying; Ling, Chen

2018-12-01

There is growing interest in applying machine learning techniques in the research of materials science. However, although it is recognized that materials datasets are typically smaller and sometimes more diverse compared to other fields, the influence of availability of materials data on training machine learning models has not yet been studied, which prevents the possibility to establish accurate predictive rules using small materials datasets. Here we analyzed the fundamental interplay between the availability of materials data and the predictive capability of machine learning models. Instead of affecting the model precision directly, the effect of data size is mediated by the degree of freedom (DoF) of model, resulting in the phenomenon of association between precision and DoF. The appearance of precision-DoF association signals the issue of underfitting and is characterized by large bias of prediction, which consequently restricts the accurate prediction in unknown domains. We proposed to incorporate the crude estimation of property in the feature space to establish ML models using small sized materials data, which increases the accuracy of prediction without the cost of higher DoF. In three case studies of predicting the band gap of binary semiconductors, lattice thermal conductivity, and elastic properties of zeolites, the integration of crude estimation effectively boosted the predictive capability of machine learning models to state-of-art levels, demonstrating the generality of the proposed strategy to construct accurate machine learning models using small materials dataset.

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.

A multiscale model for predicting the viscoelastic properties of asphalt concrete

NASA Astrophysics Data System (ADS)

Garcia Cucalon, Lorena; Rahmani, Eisa; Little, Dallas N.; Allen, David H.

2016-08-01

It is well known that the accurate prediction of long term performance of asphalt concrete pavement requires modeling to account for viscoelasticity within the mastic. However, accounting for viscoelasticity can be costly when the material properties are measured at the scale of asphalt concrete. This is due to the fact that the material testing protocols must be performed recursively for each mixture considered for use in the final design.

Method and apparatus for determination of mechanical properties of functionally-graded materials

DOEpatents

Giannakopoulos, Antonios E.; Suresh, Subra

1999-01-01

Techniques for the determination of mechanical properties of homogenous or functionally-graded materials from indentation testing are presented. The technique is applicable to indentation on the nano-scale through the macro-scale including the geological scale. The technique involves creating a predictive load/depth relationship for a sample, providing an experimental load/depth relationship, comparing the experimental data to the predictive data, and determining a physical characteristic from the comparison.

First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications

NASA Astrophysics Data System (ADS)

Shi, Guangsha

Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the theoretical upper limit of the figure of merit. I also determined the electronic structures and thermoelectric properties of Mg2Si, Mg2Ge, and Mg2Sn, a family of Earth-abundant thermoelectric compounds. I uncovered the importance of quasiparticle corrections and the proper treatment of pseudopotentials in the determination of the band gaps and the thermoelectric transport properties at high temperatures. The methods and codes I developed in my research form a general predictive toolbox for the design and optimization of the functional properties of materials for energy applications.

Thermoviscoelastic characterization and prediction of Kevlar/epoxy composite laminates

NASA Technical Reports Server (NTRS)

Gramoll, K. C.; Dillard, D. A.; Brinson, H. F.

1990-01-01

The thermoviscoelastic characterization of Kevlar 49/Fiberite 7714A epoxy composite lamina and the development of a numerical procedure to predict the viscoelastic response of any general laminate constructed from the same material were studied. The four orthotropic material properties, S sub 11, S sub 12, S sub 22, and S sub 66, were characterized by 20 minute static creep tests on unidirectional (0) sub 8, (10) sub 8, and (90) sub 16 lamina specimens. The Time-Temperature Superposition-Principle (TTSP) was used successfully to accelerate the characterization process. A nonlinear constitutive model was developed to describe the stress dependent viscoelastic response for each of the material properties. A numerical procedure to predict long term laminate properties from lamina properties (obtained experimentally) was developed. Numerical instabilities and time constraints associated with viscoelastic numerical techniques were discussed and solved. The numerical procedure was incorporated into a user friendly microcomputer program called Viscoelastic Composite Analysis Program (VCAP), which is available for IBM PC type computers. The program was designed for ease of use. The final phase involved testing actual laminates constructed from the characterized material, Kevlar/epoxy, at various temperatures and load level for 4 to 5 weeks. These results were compared with the VCAP program predictions to verify the testing procedure and to check the numerical procedure used in the program. The actual tests and predictions agreed for all test cases which included 1, 2, 3, and 4 fiber direction laminates.

Computational prediction of new auxetic materials.

PubMed

Dagdelen, John; Montoya, Joseph; de Jong, Maarten; Persson, Kristin

2017-08-22

Auxetics comprise a rare family of materials that manifest negative Poisson's ratio, which causes an expansion instead of contraction under tension. Most known homogeneously auxetic materials are porous foams or artificial macrostructures and there are few examples of inorganic materials that exhibit this behavior as polycrystalline solids. It is now possible to accelerate the discovery of materials with target properties, such as auxetics, using high-throughput computations, open databases, and efficient search algorithms. Candidates exhibiting features correlating with auxetic behavior were chosen from the set of more than 67 000 materials in the Materials Project database. Poisson's ratios were derived from the calculated elastic tensor of each material in this reduced set of compounds. We report that this strategy results in the prediction of three previously unidentified homogeneously auxetic materials as well as a number of compounds with a near-zero homogeneous Poisson's ratio, which are here denoted "anepirretic materials".There are very few inorganic materials with auxetic homogenous Poisson's ratio in polycrystalline form. Here authors develop an approach to screening materials databases for target properties such as negative Poisson's ratio by using stability and structural motifs to predict new instances of homogenous auxetic behavior as well as a number of materials with near-zero Poisson's ratio.

A Multiscale Virtual Fabrication and Lattice Modeling Approach for the Fatigue Performance Prediction of Asphalt Concrete

NASA Astrophysics Data System (ADS)

Dehghan Banadaki, Arash

Predicting the ultimate performance of asphalt concrete under realistic loading conditions is the main key to developing better-performing materials, designing long-lasting pavements, and performing reliable lifecycle analysis for pavements. The fatigue performance of asphalt concrete depends on the mechanical properties of the constituent materials, namely asphalt binder and aggregate. This dependent link between performance and mechanical properties is extremely complex, and experimental techniques often are used to try to characterize the performance of hot mix asphalt. However, given the seemingly uncountable number of mixture designs and loading conditions, it is simply not economical to try to understand and characterize the material behavior solely by experimentation. It is well known that analytical and computational modeling methods can be combined with experimental techniques to reduce the costs associated with understanding and characterizing the mechanical behavior of the constituent materials. This study aims to develop a multiscale micromechanical lattice-based model to predict cracking in asphalt concrete using component material properties. The proposed algorithm, while capturing different phenomena for different scales, also minimizes the need for laboratory experiments. The developed methodology builds on a previously developed lattice model and the viscoelastic continuum damage model to link the component material properties to the mixture fatigue performance. The resulting lattice model is applied to predict the dynamic modulus mastercurves for different scales. A framework for capturing the so-called structuralization effects is introduced that significantly improves the accuracy of the modulus prediction. Furthermore, air voids are added to the model to help capture this important micromechanical feature that affects the fatigue performance of asphalt concrete as well as the modulus value. The effects of rate dependency are captured by implementing the viscoelastic fracture criterion. In the end, an efficient cyclic loading framework is developed to evaluate the damage accumulation in the material that is caused by long-sustained cyclic loads.

Composite laminate failure parameter optimization through four-point flexure experimentation and analysis

DOE PAGES

Nelson, Stacy; English, Shawn; Briggs, Timothy

2016-05-06

Fiber-reinforced composite materials offer light-weight solutions to many structural challenges. In the development of high-performance composite structures, a thorough understanding is required of the composite materials themselves as well as methods for the analysis and failure prediction of the relevant composite structures. However, the mechanical properties required for the complete constitutive definition of a composite material can be difficult to determine through experimentation. Therefore, efficient methods are necessary that can be used to determine which properties are relevant to the analysis of a specific structure and to establish a structure's response to a material parameter that can only be definedmore » through estimation. The objectives of this paper deal with demonstrating the potential value of sensitivity and uncertainty quantification techniques during the failure analysis of loaded composite structures; and the proposed methods are applied to the simulation of the four-point flexural characterization of a carbon fiber composite material. Utilizing a recently implemented, phenomenological orthotropic material model that is capable of predicting progressive composite damage and failure, a sensitivity analysis is completed to establish which material parameters are truly relevant to a simulation's outcome. Then, a parameter study is completed to determine the effect of the relevant material properties' expected variations on the simulated four-point flexural behavior as well as to determine the value of an unknown material property. This process demonstrates the ability to formulate accurate predictions in the absence of a rigorous material characterization effort. Finally, the presented results indicate that a sensitivity analysis and parameter study can be used to streamline the material definition process as the described flexural characterization was used for model validation.« less

Analyses of Buckling and Stable Tearing in Thin-Sheet Materials

NASA Technical Reports Server (NTRS)

Seshadri, B. R.; Newman, J. C., Jr.

1998-01-01

This paper was to verify the STAGS (general shell, geometric and material nonlinear) code and the critical crack tip opening angle (CTOA) fracture criterion for predicting stable tearing in cracked panels that fail with severe out of plane buckling. Materials considered ranged from brittle to ductile behavior. Test data used in this study are reported elsewhere. The STAGS code was used to model stable tearing using a critical CTOA value that was determined from a cracked panel that was 'restrained' from buckling. ne analysis methodology was then used to predict the influence of buckling on stable tearing and failure loads. Parameters like crack length to specimen width ratio, crack configuration, thickness, and material tensile properties had a significant influence on the buckling behavior of cracked thin sheet materials. Experimental and predicted results showed a varied buckling response for different crack length to sheet thickness ratios because different buckling modes were activated. Effects of material tensile properties and fracture toughness on buckling response were presented. The STAGS code and the CTOA fracture criterion were able to predict the influence of buckling on stable tearing behavior and failure loads on a variety of materials and crack configurations.

The influence of API concentration on the roller compaction process: modeling and prediction of the post compacted ribbon, granule and tablet properties using multivariate data analysis.

PubMed

Boersen, Nathan; Carvajal, M Teresa; Morris, Kenneth R; Peck, Garnet E; Pinal, Rodolfo

2015-01-01

While previous research has demonstrated roller compaction operating parameters strongly influence the properties of the final product, a greater emphasis might be placed on the raw material attributes of the formulation. There were two main objectives to this study. First, to assess the effects of different process variables on the properties of the obtained ribbons and downstream granules produced from the rolled compacted ribbons. Second, was to establish if models obtained with formulations of one active pharmaceutical ingredient (API) could predict the properties of similar formulations in terms of the excipients used, but with a different API. Tolmetin and acetaminophen, chosen for their different compaction properties, were roller compacted on Fitzpatrick roller compactor using the same formulation. Models created using tolmetin and tested using acetaminophen. The physical properties of the blends, ribbon, granule and tablet were characterized. Multivariate analysis using partial least squares was used to analyze all data. Multivariate models showed that the operating parameters and raw material attributes were essential in the prediction of ribbon porosity and post-milled particle size. The post compacted ribbon and granule attributes also significantly contributed to the prediction of the tablet tensile strength. Models derived using tolmetin could reasonably predict the ribbon porosity of a second API. After further processing, the post-milled ribbon and granules properties, rather than the physical attributes of the formulation were needed to predict downstream tablet properties. An understanding of the percolation threshold of the formulation significantly improved the predictive ability of the models.

The Materials Genome Project

NASA Astrophysics Data System (ADS)

Aourag, H.

2008-09-01

In the past, the search for new and improved materials was characterized mostly by the use of empirical, trial- and-error methods. This picture of materials science has been changing as the knowledge and understanding of fundamental processes governing a material's properties and performance (namely, composition, structure, history, and environment) have increased. In a number of cases, it is now possible to predict a material's properties before it has even been manufactured thus greatly reducing the time spent on testing and development. The objective of modern materials science is to tailor a material (starting with its chemical composition, constituent phases, and microstructure) in order to obtain a desired set of properties suitable for a given application. In the short term, the traditional "empirical" methods for developing new materials will be complemented to a greater degree by theoretical predictions. In some areas, computer simulation is already used by industry to weed out costly or improbable synthesis routes. Can novel materials with optimized properties be designed by computers? Advances in modelling methods at the atomic level coupled with rapid increases in computer capabilities over the last decade have led scientists to answer this question with a resounding "yes'. The ability to design new materials from quantum mechanical principles with computers is currently one of the fastest growing and most exciting areas of theoretical research in the world. The methods allow scientists to evaluate and prescreen new materials "in silico" (in vitro), rather than through time consuming experimentation. The Materials Genome Project is to pursue the theory of large scale modeling as well as powerful methods to construct new materials, with optimized properties. Indeed, it is the intimate synergy between our ability to predict accurately from quantum theory how atoms can be assembled to form new materials and our capacity to synthesize novel materials atom-by-atom that gives to the Materials Genome Project its extraordinary intellectual vitality. Consequently, in designing new materials through computer simulation, our primary objective is to rapidly screen possible designs to find those few that will enhance the competitiveness of industries or have positive benefits to society. Examples include screening of cancer drugs, advances in catalysis for energy production, design of new alloys and multilayers and processing of semiconductors.

Evaluation and prediction of long-term environmental effects of nonmetallic materials, second phase

NASA Technical Reports Server (NTRS)

1983-01-01

Changes in the functional properties of a number of nonmetallic materials were evaluated experimentally as a function of simulated space environments and to use such data to develop models for accelerated test methods useful for predicting such behavioral changes. The effects of changed particle irradiations on candidate space materials are evaluated.

IVUS-Based Computational Modeling and Planar Biaxial Artery Material Properties for Human Coronary Plaque Vulnerability Assessment

PubMed Central

Liu, Haofei; Cai, Mingchao; Yang, Chun; Zheng, Jie; Bach, Richard; Kural, Mehmet H.; Billiar, Kristen L.; Muccigrosso, David; Lu, Dongsi; Tang, Dalin

2012-01-01

Image-based computational modeling has been introduced for vulnerable atherosclerotic plaques to identify critical mechanical conditions which may be used for better plaque assessment and rupture predictions. In vivo patient-specific coronary plaque models are lagging due to limitations on non-invasive image resolution, flow data, and vessel material properties. A framework is proposed to combine intravascular ultrasound (IVUS) imaging, biaxial mechanical testing and computational modeling with fluid-structure interactions and anisotropic material properties to acquire better and more complete plaque data and make more accurate plaque vulnerability assessment and predictions. Impact of pre-shrink-stretch process, vessel curvature and high blood pressure on stress, strain, flow velocity and flow maximum principal shear stress was investigated. PMID:22428362

Materials with structural hierarchy

NASA Technical Reports Server (NTRS)

Lakes, Roderic

1993-01-01

The role of structural hierarchy in determining bulk material properties is examined. Dense hierarchical materials are discussed, including composites and polycrystals, polymers, and biological materials. Hierarchical cellular materials are considered, including cellular solids and the prediction of strength and stiffness in hierarchical cellular materials.

Materials thermal and thermoradiative properties/characterization technology

NASA Technical Reports Server (NTRS)

Dewitt, D. P.; Ho, C. Y.

1989-01-01

Reliable properties data on well characterized materials are necessary for design of experiments and interpretation of experimental results. The activities of CINDAS to provide data bases and predict properties are discussed. An understanding of emissivity behavior is important in order to select appropriate methods for non-contact temperature determination. Related technical issues are identified and recommendations are offered.

Shear properties of pultruded fiber reinforced polymer composite materials

NASA Astrophysics Data System (ADS)

Seo, J. H.; Kim, S. H.; Ok, D. M.; An, D. J.; Yoon, S. J.

2018-06-01

This paper focuses on the mechanical properties of PFRP composite materials. Especially, relationship between shear property and the other mechanical properties of PFRP composite materials is investigated through comparison between experimental and theoretical results. The shear property of PFRP composite specimen is calculated from the theoretical equations which were suggested in previous studies. In addition, comparison between the shear property determined by the tensile test and the shear property calculated from theoretical equations is conducted and discussed. It was found that the theoretically predicted shear modulus of elasticity considering contiguity is close to the shear modulus of elasticity obtained by the 45° off-axis tensile test.

Functional materials discovery using energy-structure-function maps

NASA Astrophysics Data System (ADS)

Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A.; Chong, Samantha Y.; Slater, Benjamin J.; McMahon, David P.; Bonillo, Baltasar; Stackhouse, Chloe J.; Stephenson, Andrew; Kane, Christopher M.; Clowes, Rob; Hasell, Tom; Cooper, Andrew I.; Day, Graeme M.

2017-03-01

Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

Functional materials discovery using energy-structure-function maps.

PubMed

Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A; Chong, Samantha Y; Slater, Benjamin J; McMahon, David P; Bonillo, Baltasar; Stackhouse, Chloe J; Stephenson, Andrew; Kane, Christopher M; Clowes, Rob; Hasell, Tom; Cooper, Andrew I; Day, Graeme M

2017-03-30

Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

Computational Prediction of Shock Ignition Thresholds and Ignition Probability of Polymer-Bonded Explosives

NASA Astrophysics Data System (ADS)

Wei, Yaochi; Kim, Seokpum; Horie, Yasuyuki; Zhou, Min

2017-06-01

A computational approach is developed to predict the probabilistic ignition thresholds of polymer-bonded explosives (PBXs). The simulations explicitly account for microstructure, constituent properties, and interfacial responses and capture processes responsible for the development of hotspots and damage. The specific damage mechanisms considered include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, and heat conduction. The probabilistic analysis uses sets of statistically similar microstructure samples to mimic relevant experiments for statistical variations of material behavior due to inherent material heterogeneities. The ignition thresholds and corresponding ignition probability maps are predicted for PBX 9404 and PBX 9501 for the impact loading regime of Up = 200 --1200 m/s. James and Walker-Wasley relations are utilized to establish explicit analytical expressions for the ignition probability as a function of load intensities. The predicted results are in good agreement with available experimental measurements. The capability to computationally predict the macroscopic response out of material microstructures and basic constituent properties lends itself to the design of new materials and the analysis of existing materials. The authors gratefully acknowledge the support from Air Force Office of Scientific Research (AFOSR) and the Defense Threat Reduction Agency (DTRA).

Formation enthalpies for transition metal alloys using machine learning

NASA Astrophysics Data System (ADS)

Ubaru, Shashanka; Miedlar, Agnieszka; Saad, Yousef; Chelikowsky, James R.

2017-06-01

The enthalpy of formation is an important thermodynamic property. Developing fast and accurate methods for its prediction is of practical interest in a variety of applications. Material informatics techniques based on machine learning have recently been introduced in the literature as an inexpensive means of exploiting materials data, and can be used to examine a variety of thermodynamics properties. We investigate the use of such machine learning tools for predicting the formation enthalpies of binary intermetallic compounds that contain at least one transition metal. We consider certain easily available properties of the constituting elements complemented by some basic properties of the compounds, to predict the formation enthalpies. We show how choosing these properties (input features) based on a literature study (using prior physics knowledge) seems to outperform machine learning based feature selection methods such as sensitivity analysis and LASSO (least absolute shrinkage and selection operator) based methods. A nonlinear kernel based support vector regression method is employed to perform the predictions. The predictive ability of our model is illustrated via several experiments on a dataset containing 648 binary alloys. We train and validate the model using the formation enthalpies calculated using a model by Miedema, which is a popular semiempirical model used for the prediction of formation enthalpies of metal alloys.

Probabilistic simulation of multi-scale composite behavior

NASA Technical Reports Server (NTRS)

Liaw, D. G.; Shiao, M. C.; Singhal, S. N.; Chamis, Christos C.

1993-01-01

A methodology is developed to computationally assess the probabilistic composite material properties at all composite scale levels due to the uncertainties in the constituent (fiber and matrix) properties and in the fabrication process variables. The methodology is computationally efficient for simulating the probability distributions of material properties. The sensitivity of the probabilistic composite material property to each random variable is determined. This information can be used to reduce undesirable uncertainties in material properties at the macro scale of the composite by reducing the uncertainties in the most influential random variables at the micro scale. This methodology was implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in the material properties of a typical laminate and comparing the results with the Monte Carlo simulation method. The experimental data of composite material properties at all scales fall within the scatters predicted by PICAN.

Constitutive Modeling of Piezoelectric Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Tom (Technical Monitor)

2003-01-01

A new modeling approach is proposed for predicting the bulk electromechanical properties of piezoelectric composites. The proposed model offers the same level of convenience as the well-known Mori-Tanaka method. In addition, it is shown to yield predicted properties that are, in most cases, more accurate or equally as accurate as the Mori-Tanaka scheme. In particular, the proposed method is used to determine the electromechanical properties of four piezoelectric polymer composite materials as a function of inclusion volume fraction. The predicted properties are compared to those calculated using the Mori-Tanaka and finite element methods.

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

3D Progressive Damage Modeling for Laminated Composite Based on Crack Band Theory and Continuum Damage Mechanics

NASA Technical Reports Server (NTRS)

Wang, John T.; Pineda, Evan J.; Ranatunga, Vipul; Smeltzer, Stanley S.

2015-01-01

A simple continuum damage mechanics (CDM) based 3D progressive damage analysis (PDA) tool for laminated composites was developed and implemented as a user defined material subroutine to link with a commercially available explicit finite element code. This PDA tool uses linear lamina properties from standard tests, predicts damage initiation with an easy-to-implement Hashin-Rotem failure criteria, and in the damage evolution phase, evaluates the degradation of material properties based on the crack band theory and traction-separation cohesive laws. It follows Matzenmiller et al.'s formulation to incorporate the degrading material properties into the damaged stiffness matrix. Since nonlinear shear and matrix stress-strain relations are not implemented, correction factors are used for slowing the reduction of the damaged shear stiffness terms to reflect the effect of these nonlinearities on the laminate strength predictions. This CDM based PDA tool is implemented as a user defined material (VUMAT) to link with the Abaqus/Explicit code. Strength predictions obtained, using this VUMAT, are correlated with test data for a set of notched specimens under tension and compression loads.

Materials Discovery via CALYPSO Methodology

NASA Astrophysics Data System (ADS)

Ma, Yanming

2014-03-01

Materials design has been the subject of topical interests in materials and physical sciences for long. Atomistic structures of materials occupy a central and often critical role, when establishing a correspondence between materials performance and their basic compositions. Theoretical prediction of atomistic structures of materials with the only given information of chemical compositions becomes crucially important, but it is extremely difficult as it basically involves in classifying a huge number of energy minima on the lattice energy surface. To tackle the problems, we have developed an efficient CALYPSO (Crystal structural AnLYsis by Particle Swarm Optimization) approach for structure prediction from scratch based on particle swarm optimization algorithm by taking the advantage of swarm intelligence and the spirit of structures smart learning. The method has been coded into CALYPSO software (http://www.calypso.cn) which is free for academic use. Currently, CALYPSO method is able to predict structures of three-dimensional crystals, isolated clusters or molecules, surface reconstructions, and two-dimensional layers. The applications of CALYPSO into purposed materials design of layered materials, high-pressure superconductors, and superhard materials were successfully made. Our design of superhard materials introduced a useful scheme, where the hardness value has been employed as the fitness function. This strategy might also be applicable into design of materials with other desired functional properties (e.g., thermoelectric figure of merit, topological Z2 number, etc.). For such a structural design, a well-understood structure to property formulation is required, by which functional properties of materials can be easily acquired at given structures. An emergent application is seen on design of photocatalyst materials.

Predicting Silk Fiber Mechanical Properties through Multiscale Simulation and Protein Design.

PubMed

Rim, Nae-Gyune; Roberts, Erin G; Ebrahimi, Davoud; Dinjaski, Nina; Jacobsen, Matthew M; Martín-Moldes, Zaira; Buehler, Markus J; Kaplan, David L; Wong, Joyce Y

2017-08-14

Silk is a promising material for biomedical applications, and much research is focused on how application-specific, mechanical properties of silk can be designed synthetically through proper amino acid sequences and processing parameters. This protocol describes an iterative process between research disciplines that combines simulation, genetic synthesis, and fiber analysis to better design silk fibers with specific mechanical properties. Computational methods are used to assess the protein polymer structure as it forms an interconnected fiber network through shearing and how this process affects fiber mechanical properties. Model outcomes are validated experimentally with the genetic design of protein polymers that match the simulation structures, fiber fabrication from these polymers, and mechanical testing of these fibers. Through iterative feedback between computation, genetic synthesis, and fiber mechanical testing, this protocol will enable a priori prediction capability of recombinant material mechanical properties via insights from the resulting molecular architecture of the fiber network based entirely on the initial protein monomer composition. This style of protocol may be applied to other fields where a research team seeks to design a biomaterial with biomedical application-specific properties. This protocol highlights when and how the three research groups (simulation, synthesis, and engineering) should be interacting to arrive at the most effective method for predictive design of their material.

Efficient first-principles prediction of solid stability: Towards chemical accuracy

NASA Astrophysics Data System (ADS)

Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia; Chen, Tina; Dacek, Stephen T.; Sarmiento-Pérez, Rafael A.; Marques, Maguel A. L.; Peng, Haowei; Ceder, Gerbrand; Perdew, John P.; Sun, Jianwei

2018-03-01

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

Properties of aircraft tire materials

NASA Technical Reports Server (NTRS)

Dodge, Richard N.; Clark, Samuel K.

1988-01-01

A summary is presented of measured elastomeric composite response suitable for linear structural and thermoelastic analysis in aircraft tires. Both real and loss properties are presented for a variety of operating conditions including the effects of temperature and frequency. Suitable micro-mechanics models are used for predictions of these properties for other material combinations and the applicability of laminate theory is discussed relative to measured values.

Predicting the Highly Nonlinear Mechanical Properties of Polymeric Materials

NASA Astrophysics Data System (ADS)

Porter, David

2009-06-01

Over the past few years, we have developed models that calculate the highly nonlinear mechanical properties of polymers as a function of temperature, strain and strain rate from their molecular and morphological structure. A review of these models is presented here, with emphasis on combining the fundamental aspects of molecular physics that dictate these properties and the pragmatic need to make realistic predictions for our customers; the designer of new materials and the engineers who use these materials. The models calculate the highly nonlinear mechanical properties of polymers as a function of temperature, strain and strain rate from their molecular structure. The model is based upon the premise that mechanical properties are a direct consequence of energy stored and energy dissipated during deformation of a material. This premise is transformed into a consistent set of structure-property relations for the equation of state, EoS, and the engineering constitutive relations in a polymer by quantifying energy storage and loss at the molecular level of interactions between characteristic groups of atoms in a polymer. These relations are derived from a simple volumetric mean field Lennard-Jones potential function for the potential energy of intermolecular interactions in a polymer. First, properties such as temperature-volume relations and glass transition temperature are calculated directly from the potential function. Then, the `shock' EoS is derived simply by differentiating the potential function with respect to volume, assuming that the molecules cannot relax in the time scales of the deformation. The energy components are then used to predict the dynamic mechanical spectrum of a polymer in terms of temperature and rate. This can be transformed directly into the highly nonlinear stress-strain relations through yield. The constitutive relations are formulated as a set of analytical equations that predict properties directly in terms of a small set of structural parameters that can be calculated directly and independently from the chemical composition and morphology of a polymer. A number of examples are given to illustrate the model and also to show that the method can be applied, with appropriate modifications, to other materials.

Predicting Properties of Unidirectional-Nanofiber Composites

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Handler, Louis M.; Manderscheid, Jane

2008-01-01

A theory for predicting mechanical, thermal, electrical, and other properties of unidirectional-nanofiber/matrix composite materials is based on the prior theory of micromechanics of composite materials. In the development of the present theory, the prior theory of micromechanics was extended, through progressive substructuring, to the level of detail of a nanoscale slice of a nanofiber. All the governing equations were then formulated at this level. The substructuring and the equations have been programmed in the ICAN/JAVA computer code, which was reported in "ICAN/JAVA: Integrated Composite Analyzer Recoded in Java" (LEW-17247), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 36. In a demonstration, the theory as embodied in the computer code was applied to a graphite-nanofiber/epoxy laminate and used to predict 25 properties. Most of the properties were found to be distributed along the through-the-thickness direction. Matrix-dependent properties were found to have bimodal through-the-thickness distributions with discontinuous changes from mode to mode.

Development of Design Analysis Methods for C/SiC Composite Structures

NASA Technical Reports Server (NTRS)

Sullivan, Roy M.; Mital, Subodh K.; Murthy, Pappu L. N.; Palko, Joseph L.; Cueno, Jacques C.; Koenig, John R.

2006-01-01

The stress-strain behavior at room temperature and at 1100 C (2000 F) was measured for two carbon-fiber-reinforced silicon carbide (C/SiC) composite materials: a two-dimensional plain-weave quasi-isotropic laminate and a three-dimensional angle-interlock woven composite. Micromechanics-based material models were developed for predicting the response properties of these two materials. The micromechanics based material models were calibrated by correlating the predicted material property values with the measured values. Four-point beam bending sub-element specimens were fabricated with these two fiber architectures and four-point bending tests were performed at room temperature and at 1100 C. Displacements and strains were measured at various locations along the beam and recorded as a function of load magnitude. The calibrated material models were used in concert with a nonlinear finite element solution to simulate the structural response of these two materials in the four-point beam bending tests. The structural response predicted by the nonlinear analysis method compares favorably with the measured response for both materials and for both test temperatures. Results show that the material models scale up fairly well from coupon to subcomponent level.

Surface temperatures and glassy state investigations in tribology

NASA Technical Reports Server (NTRS)

Bair, S.; Winer, W. O.

1979-01-01

The limiting shear stress shear rheological model was applied to property measurements pursuant to the use of the constitutive equation and the application of the constitutive equation to elastrohydrodynamic (EHD) traction. Experimental techniques were developed to subject materials to isothermal compression which is similar to the history the materials were subjected to in EHD contacts. In addition, an apparatus was developed for measuring the shear stress-strain behavior of solid lubricating materials. Four commercially available materials were examined under pressure. They exhibit elastic and limiting shear stress behavior similar to that of liquid lubricants. The application of the limiting shear stress model to traction predictions was extended employing the primary materials properties measured in the laboratory. The shear rheological model was also applied to a Grubin-like EHD inlet analysis for predicting film thicknesses when employing the limiting shear stress model material behavior.

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.

A theoretical and experimental technique to measure fracture properties in viscoelastic solids

NASA Astrophysics Data System (ADS)

Freitas, Felipe Araujo Colares De

Prediction of crack growth in engineering structures is necessary for better analysis and design. However, this prediction becomes quite complex for certain materials in which the fracture behavior is both rate and path dependent. Asphaltic materials used in pavements have that intrinsic complexity in their behavior. A lot of research effort has been devoted to better understanding viscoelastic behavior and fracture in such materials. This dissertation presents a further refinement of an experimental test setup, which is significantly different from standard testing protocols, to measure viscoelastic and fracture properties of nonlinear viscoelastic solids, such as asphaltic materials. The results presented herein are primarily for experiments with asphalt, but the test procedure can be used for other viscoelastic materials as well. Even though the test is designed as a fracture test, experiments on the investigated materials have uncovered very complex phenomena prior to fracture. Viscoelasticity and micromechanics are used to explain some of the physical phenomena observed in the tests. The material behavior prior to fracture includes both viscoelastic behavior and a necking effect, which is further discussed in the appendix of the present study. The dissertation outlines a theoretical model for the prediction of tractions ahead of the crack tip. The major contribution herein lies in the development of the experimental procedure for evaluating the material parameters necessary for deploying the model in the prediction of ductile crack growth. Finally, predictions of crack growth in a double cantilever beam specimens and asphalt concrete samples are presented in order to demonstrate the power of this approach for predicting crack growth in viscoelastic media.

Phase-field Model for Interstitial Loop Growth Kinetics and Thermodynamic and Kinetic Models of Irradiated Fe-Cr Alloys

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

Li, Yulan; Hu, Shenyang Y.; Sun, Xin

2011-06-15

Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubblemore » evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink strength of interstitial loop for interstitials. In part II, we present a generic phase field model and discuss the thermodynamic and kinetic properties in phase-field models including the reaction kinetics of radiation defects and local free energy of irradiated materials. In particular, a two-sublattice thermodynamic model is suggested to describe the local free energy of alloys with irradiated defects. Fe-Cr alloy is taken as an example to explain the required thermodynamic and kinetic properties for quantitative phase-field modeling. Finally the great challenges in phase-field modeling will be discussed.« less

Predicting the Coupling Properties of Axially-Textured Materials.

PubMed

Fuentes-Cobas, Luis E; Muñoz-Romero, Alejandro; Montero-Cabrera, María E; Fuentes-Montero, Luis; Fuentes-Montero, María E

2013-10-30

A description of methods and computer programs for the prediction of "coupling properties" in axially-textured polycrystals is presented. Starting data are the single-crystal properties, texture and stereography. The validity and proper protocols for applying the Voigt, Reuss and Hill approximations to estimate coupling properties effective values is analyzed. Working algorithms for predicting mentioned averages are given. Bunge's symmetrized spherical harmonics expansion of orientation distribution functions, inverse pole figures and (single and polycrystals) physical properties is applied in all stages of the proposed methodology. The established mathematical route has been systematized in a working computer program. The discussion of piezoelectricity in a representative textured ferro-piezoelectric ceramic illustrates the application of the proposed methodology. Polycrystal coupling properties, predicted by the suggested route, are fairly close to experimentally measured ones.

Computer-Aided Process Model For Carbon/Phenolic Materials

NASA Technical Reports Server (NTRS)

Letson, Mischell A.; Bunker, Robert C.

1996-01-01

Computer program implements thermochemical model of processing of carbon-fiber/phenolic-matrix composite materials into molded parts of various sizes and shapes. Directed toward improving fabrication of rocket-engine-nozzle parts, also used to optimize fabrication of other structural components, and material-property parameters changed to apply to other materials. Reduces costs by reducing amount of laboratory trial and error needed to optimize curing processes and to predict properties of cured parts.

Thermodynamic data for biomass conversion and waste incineration

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

Domalski, E.S.; Jobe, T.L. Jr; Milne, T.A.

1986-09-01

The general purpose of this collection of thermodynamic data of selected materials is to make property information available to the engineering community on chemical mixtures, polymers, composite materials, solid wastes, biomass, and materials not easily identifiable by a single stoichiometric formula. More than 700 materials have been compiled covering properties such as specific heat, gross heat of combustion, heat of fusion, heat of vaporization, and vapor pressure. The information was obtained from the master files of the NBS Chemical Thermodynamics Data Center, the annual issues of the Bulletin of Chemical Thermodynamics, intermittent examinations of the Chemical Abstracts subject indexes, individualmore » articles by various authors, and other general reference sources. The compilation is organized into several broad categories; materials are listed alphabetically within each category. For each material, the physical state, information as to the composition or character of the material, the kind of thermodynamic property reported, the specific property values for the material, and citations to the reference list are given. In addition, appendix A gives an empirical formula that allows heats of combustion of carbonaceous materials to be predicted with surprising accuracy when the elemental composition is known. A spread sheet illustrates this predictability with examples from this report and elsewhere. Appendix B lists some reports containing heats of combustion not included in this publication. Appendix C contains symbols, units, conversion factors, and atomic weights used in evaluating and compiling the thermodynamic data.« less

Composite structural materials

NASA Technical Reports Server (NTRS)

Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

1979-01-01

Technology utilization of fiber reinforced composite materials is discussed in the areas of physical properties, and life prediction. Programs related to the Composite Aircraft Program are described in detail.

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.

A Geometric Model for Specularity Prediction on Planar Surfaces with Multiple Light Sources.

PubMed

Morgand, Alexandre; Tamaazousti, Mohamed; Bartoli, Adrien

2018-05-01

Specularities are often problematic in computer vision since they impact the dynamic range of the image intensity. A natural approach would be to predict and discard them using computer graphics models. However, these models depend on parameters which are difficult to estimate (light sources, objects' material properties and camera). We present a geometric model called JOLIMAS: JOint LIght-MAterial Specularity, which predicts the shape of specularities. JOLIMAS is reconstructed from images of specularities observed on a planar surface. It implicitly includes light and material properties, which are intrinsic to specularities. This model was motivated by the observation that specularities have a conic shape on planar surfaces. The conic shape is obtained by projecting a fixed quadric on the planar surface. JOLIMAS thus predicts the specularity using a simple geometric approach with static parameters (object material and light source shape). It is adapted to indoor light sources such as light bulbs and fluorescent lamps. The prediction has been tested on synthetic and real sequences. It works in a multi-light context by reconstructing a quadric for each light source with special cases such as lights being switched on or off. We also used specularity prediction for dynamic retexturing and obtained convincing rendering results. Further results are presented as supplementary video material, which can be found on the Computer Society Digital Library at http://doi.ieeecomputersociety.org/10.1109/TVCG.2017.2677445.

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.

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.

Evaluation and prediction of long term space environmental effects on non-metallic materials

NASA Technical Reports Server (NTRS)

Shepic, J. A.

1980-01-01

The effects of prolonged spacecraft materials were determined and the results compared with predicted behavior. The adhesion and dielectric properties of poly-thermaleze and therm-amid magnet wire insulation were studied. The tensile properties of Lexan, polyurethane, polyethelyne, lucite, and nylon were studied well as the flexure and tensile characteristic of Adlock 851, a phenolic laminate. The volume resistivity of Cho-seal, a conductive elastomer was also a examined. Tables show the time exposed at thermal vacuum, and the high, low, and average MPA and KSI.

Computational Materials Research

NASA Technical Reports Server (NTRS)

Hinkley, Jeffrey A. (Editor); Gates, Thomas S. (Editor)

1996-01-01

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

An overview of self-consistent methods for fiber-reinforced composites

NASA Technical Reports Server (NTRS)

Gramoll, Kurt C.; Freed, Alan D.; Walker, Kevin P.

1991-01-01

The Walker et al. (1989) self-consistent method to predict both the elastic and the inelastic effective material properties of composites is examined and compared with the results of other self-consistent and elastically based solutions. The elastic part of their method is shown to be identical to other self-consistent methods for non-dilute reinforced composite materials; they are the Hill (1965), Budiansky (1965), and Nemat-Nasser et al. (1982) derivations. A simplified form of the non-dilute self-consistent method is also derived. The predicted, elastic, effective material properties for fiber reinforced material using the Walker method was found to deviate from the elasticity solution for the v sub 31, K sub 12, and mu sub 31 material properties (fiber is in the 3 direction) especially at the larger volume fractions. Also, the prediction for the transverse shear modulus, mu sub 12, exceeds one of the accepted Hashin bounds. Only the longitudinal elastic modulus E sub 33 agrees with the elasticity solution. The differences between the Walker and the elasticity solutions are primarily due to the assumption used in the derivation of the self-consistent method, i.e., the strain fields in the inclusions and the matrix are assumed to remain constant, which is not a correct assumption for a high concentration of inclusions.

Composite materials for space applications

NASA Technical Reports Server (NTRS)

Rawal, Suraj P.; Misra, Mohan S.; Wendt, Robert G.

1990-01-01

The objectives of the program were to: generate mechanical, thermal, and physical property test data for as-fabricated advanced materials; design and fabricate an accelerated thermal cycling chamber; and determine the effect of thermal cycling on thermomechanical properties and dimensional stability of composites. In the current program, extensive mechanical and thermophysical property tests of various organic matrix, metal matrix, glass matrix, and carbon-carbon composites were conducted, and a reliable database was constructed for spacecraft material selection. Material property results for the majority of the as-fabricated composites were consistent with the predicted values, providing a measure of consolidation integrity attained during fabrication. To determine the effect of thermal cycling on mechanical properties, microcracking, and thermal expansion behavior, approximately 500 composite specimens were exposed to 10,000 cycles between -150 and +150 F. These specimens were placed in a large (18 cu ft work space) thermal cycling chamber that was specially designed and fabricated to simulate one year low earth orbital (LEO) thermal cycling in 20 days. With this rate of thermal cycling, this is the largest thermal cycling unit in the country. Material property measurements of the thermal cycled organic matrix composite laminate specimens exhibited less than 24 percent decrease in strength, whereas, the remaining materials exhibited less than 8 percent decrease in strength. The thermal expansion response of each of the thermal cycled specimens revealed significant reduction in hysteresis and residual strain, and the average CTE values were close to the predicted values.

Machine-learning-assisted materials discovery using failed experiments

NASA Astrophysics Data System (ADS)

Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F.; Falk, Casey; Wenny, Malia B.; Mollo, Aurelio; Zeller, Matthias; Friedler, Sorelle A.; Schrier, Joshua; Norquist, Alexander J.

2016-05-01

Inorganic-organic hybrid materials such as organically templated metal oxides, metal-organic frameworks (MOFs) and organohalide perovskites have been studied for decades, and hydrothermal and (non-aqueous) solvothermal syntheses have produced thousands of new materials that collectively contain nearly all the metals in the periodic table. Nevertheless, the formation of these compounds is not fully understood, and development of new compounds relies primarily on exploratory syntheses. Simulation- and data-driven approaches (promoted by efforts such as the Materials Genome Initiative) provide an alternative to experimental trial-and-error. Three major strategies are: simulation-based predictions of physical properties (for example, charge mobility, photovoltaic properties, gas adsorption capacity or lithium-ion intercalation) to identify promising target candidates for synthetic efforts; determination of the structure-property relationship from large bodies of experimental data, enabled by integration with high-throughput synthesis and measurement tools; and clustering on the basis of similar crystallographic structure (for example, zeolite structure classification or gas adsorption properties). Here we demonstrate an alternative approach that uses machine-learning algorithms trained on reaction data to predict reaction outcomes for the crystallization of templated vanadium selenites. We used information on ‘dark’ reactions—failed or unsuccessful hydrothermal syntheses—collected from archived laboratory notebooks from our laboratory, and added physicochemical property descriptions to the raw notebook information using cheminformatics techniques. We used the resulting data to train a machine-learning model to predict reaction success. When carrying out hydrothermal synthesis experiments using previously untested, commercially available organic building blocks, our machine-learning model outperformed traditional human strategies, and successfully predicted conditions for new organically templated inorganic product formation with a success rate of 89 per cent. Inverting the machine-learning model reveals new hypotheses regarding the conditions for successful product formation.

Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials

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

Winkler, David A., E-mail: dave.winkler@csiro.au

2016-05-15

Nanomaterials research is one of the fastest growing contemporary research areas. The unprecedented properties of these materials have meant that they are being incorporated into products very quickly. Regulatory agencies are concerned they cannot assess the potential hazards of these materials adequately, as data on the biological properties of nanomaterials are still relatively limited and expensive to acquire. Computational modelling methods have much to offer in helping understand the mechanisms by which toxicity may occur, and in predicting the likelihood of adverse biological impacts of materials not yet tested experimentally. This paper reviews the progress these methods, particularly those QSAR-based,more » have made in understanding and predicting potentially adverse biological effects of nanomaterials, and also the limitations and pitfalls of these methods. - Highlights: • Nanomaterials regulators need good information to make good decisions. • Nanomaterials and their interactions with biology are very complex. • Computational methods use existing data to predict properties of new nanomaterials. • Statistical, data driven modelling methods have been successfully applied to this task. • Much more must be learnt before robust toolkits will be widely usable by regulators.« less

Systems and methods for predicting materials properties

DOEpatents

Ceder, Gerbrand; Fischer, Chris; Tibbetts, Kevin; Morgan, Dane; Curtarolo, Stefano

2007-11-06

Systems and methods for predicting features of materials of interest. Reference data are analyzed to deduce relationships between the input data sets and output data sets. Reference data includes measured values and/or computed values. The deduced relationships can be specified as equations, correspondences, and/or algorithmic processes that produce appropriate output data when suitable input data is used. In some instances, the output data set is a subset of the input data set, and computational results may be refined by optionally iterating the computational procedure. To deduce features of a new material of interest, a computed or measured input property of the material is provided to an equation, correspondence, or algorithmic procedure previously deduced, and an output is obtained. In some instances, the output is iteratively refined. In some instances, new features deduced for the material of interest are added to a database of input and output data for known materials.

Properties predictive modeling through the concept of a hybrid interphase existing between phases in contact

NASA Astrophysics Data System (ADS)

Portan, D. V.; Papanicolaou, G. C.

2018-02-01

From practical point of view, predictive modeling based on the physics of composite material behavior is wealth generating; by guiding material system selection and process choices, by cutting down on experimentation and associated costs; and by speeding up the time frame from the research stage to the market place. The presence of areas with different properties and the existence of an interphase between them have a pronounced influence on the behavior of a composite system. The Viscoelastic Hybrid Interphase Model (VHIM), considers the existence of a non-homogeneous viscoelastic and anisotropic interphase having properties depended on the degree of adhesion between the two phases in contact. The model applies for any physical/mechanical property (e.g. mechanical, thermal, electrical and/or biomechanical). Knowing the interphasial variation of a specific property one can predict the corresponding macroscopic behavior of the composite. Moreover, the model acts as an algorithm and a two-way approach can be used: (i) phases in contact may be chosen to get the desired properties of the final composite system or (ii) the initial phases in contact determine the final behavior of the composite system, that can be approximately predicted. The VHIM has been proven, amongst others, to be extremely useful in biomaterial designing for improved contact with human tissues.

Inclusion of Regional Poroelastic Material Properties Better Predicts Biomechanical Behavior of Lumbar Discs Subjected to Dynamic Loading

PubMed Central

Williams, Jamie R.; Natarajan, Raghu N.; Andersson, Gunnar B.J.

2009-01-01

Understanding the relationship between repetitive lifting and the breakdown of disc tissue over several years of exposure is difficult to study in vivo and in vitro. The aim of this investigation was to develop a three-dimensional poroelastic finite element model of a lumbar motion segment that reflects the biological properties and behaviors of in vivo disc tissues including swelling pressure due to the proteoglycans and strain dependent permeability and porosity. It was hypothesized that when modeling the annulus, prescribing tissue specific material properties will not be adequate for studying the in vivo loading and unloading behavior of the disc. Rather, regional variations of these properties, which are known to exist within the annulus, must also be included. Finite element predictions were compared to in vivo measurements published by Tyrrell et al., (Tyrrell et al., 1985) of percent change in total stature for two loading protocols, short-term creep loading and standing recovery and short-term cyclic loading with standing recovery. The model in which the regional variations of material properties in the annulus had been included provided an overall better prediction of the in vivo behavior as compared to the model in which the annulus properties were assumed to be homogenous. This model will now be used to study the relationship between repetitive lifting and disc degeneration. PMID:17156786

Characterization Report on Fuels for NEAMS Model Validation

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

Gofryk, Krzysztof

Nearly 20% of the world’s electricity today is generated by nuclear energy from uranium dioxide (UO 2) fuel. The thermal conductivity of UO 2 governs the conversion of heat produced from fission events into electricity and it is an important parameter in reactor design and safety. While nuclear fuel operates at high to very high temperatures, thermal conductivity and other materials properties lack sensitivity to temperature variations and to material variations at reactor temperatures. As a result, both the uncertainties in laboratory measurements at high temperatures and the small differences in properties of different materials inevitably lead to large uncertaintiesmore » in models and little predictive power. Conversely, properties measured at low to moderate temperatures have more sensitivity, less uncertainty, and have larger differences in properties for different materials. These variations need to be characterized as they will afford the highest predictive capability in modeling and offer best assurances for validation and verification at all temperatures. This is well emphasized in the temperature variation of the thermal conductivity of UO 2.« less

Flexural Behavior of HPFRCC Members with Inhomogeneous Material Properties.

PubMed

Shin, Kyung-Joon; Jang, Kyu-Hyeon; Choi, Young-Cheol; Lee, Seong-Cheol

2015-04-21

In this paper, the flexural behavior of High-performance Fiber-Reinforced Cementitious Composite (HPFRCC) has been investigated, especially focusing on the localization of cracks, which significantly governs the flexural behavior of HPFRCC members. From four points bending tests with HPFRCC members, it was observed that almost evenly distributed cracks formed gradually, followed by a localized crack that determined the failure of the members. In order to investigate the effect of a localized crack on the flexural behavior of HPFRCC members, an analytical procedure has been developed with the consideration of intrinsic inhomogeneous material properties of HPFRCC such as cracking and ultimate tensile strengths. From the comparison, while the predictions with homogeneous material properties overestimated flexural strength and ductility of HPFRCC members, it was found that the analysis results considering localization effect with inhomogeneous material properties showed good agreement with the test results, not only the flexural strength and ductility but also the crack widths. The test results and the developed analysis procedure presented in this paper can be usefully applied for the prediction of flexural behaviors of HPFRCC members by considering the effect of localized cracking behavior.

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

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.

Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

NASA Astrophysics Data System (ADS)

Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim

2017-09-01

Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.

Sensitivity of corneal biomechanical and optical behavior to material parameters using design of experiments method.

PubMed

Xu, Mengchen; Lerner, Amy L; Funkenbusch, Paul D; Richhariya, Ashutosh; Yoon, Geunyoung

2018-02-01

The optical performance of the human cornea under intraocular pressure (IOP) is the result of complex material properties and their interactions. The measurement of the numerous material parameters that define this material behavior may be key in the refinement of patient-specific models. The goal of this study was to investigate the relative contribution of these parameters to the biomechanical and optical responses of human cornea predicted by a widely accepted anisotropic hyperelastic finite element model, with regional variations in the alignment of fibers. Design of experiments methods were used to quantify the relative importance of material properties including matrix stiffness, fiber stiffness, fiber nonlinearity and fiber dispersion under physiological IOP. Our sensitivity results showed that corneal apical displacement was influenced nearly evenly by matrix stiffness, fiber stiffness and nonlinearity. However, the variations in corneal optical aberrations (refractive power and spherical aberration) were primarily dependent on the value of the matrix stiffness. The optical aberrations predicted by variations in this material parameter were sufficiently large to predict clinically important changes in retinal image quality. Therefore, well-characterized individual variations in matrix stiffness could be critical in cornea modeling in order to reliably predict optical behavior under different IOPs or after corneal surgery.

Predicting the Coupling Properties of Axially-Textured Materials

PubMed Central

Fuentes-Cobas, Luis E.; Muñoz-Romero, Alejandro; Montero-Cabrera, María E.; Fuentes-Montero, Luis; Fuentes-Montero, María E.

2013-01-01

A description of methods and computer programs for the prediction of “coupling properties” in axially-textured polycrystals is presented. Starting data are the single-crystal properties, texture and stereography. The validity and proper protocols for applying the Voigt, Reuss and Hill approximations to estimate coupling properties effective values is analyzed. Working algorithms for predicting mentioned averages are given. Bunge’s symmetrized spherical harmonics expansion of orientation distribution functions, inverse pole figures and (single and polycrystals) physical properties is applied in all stages of the proposed methodology. The established mathematical route has been systematized in a working computer program. The discussion of piezoelectricity in a representative textured ferro-piezoelectric ceramic illustrates the application of the proposed methodology. Polycrystal coupling properties, predicted by the suggested route, are fairly close to experimentally measured ones. PMID:28788370

Development of an Evolutionary Algorithm for the ab Initio Discovery of Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Revard, Benjamin Charles

Crystal structure prediction is an important first step on the path toward computational materials design. Increasingly robust methods have become available in recent years for computing many materials properties, but because properties are largely a function of crystal structure, the structure must be known before these methods can be brought to bear. In addition, structure prediction is particularly useful for identifying low-energy structures of subperiodic materials, such as two-dimensional (2D) materials, which may adopt unexpected structures that differ from those of the corresponding bulk phases. Evolutionary algorithms, which are heuristics for global optimization inspired by biological evolution, have proven to be a fruitful approach for tackling the problem of crystal structure prediction. This thesis describes the development of an improved evolutionary algorithm for structure prediction and several applications of the algorithm to predict the structures of novel low-energy 2D materials. The first part of this thesis contains an overview of evolutionary algorithms for crystal structure prediction and presents our implementation, including details of extending the algorithm to search for clusters, wires, and 2D materials, improvements to efficiency when running in parallel, improved composition space sampling, and the ability to search for partial phase diagrams. We then present several applications of the evolutionary algorithm to 2D systems, including InP, the C-Si and Sn-S phase diagrams, and several group-IV dioxides. This thesis makes use of the Cornell graduate school's "papers" option. Chapters 1 and 3 correspond to the first-author publications of Refs. [131] and [132], respectively, and chapter 2 will soon be submitted as a first-author publication. The material in chapter 4 is taken from Ref. [144], in which I share joint first-authorship. In this case I have included only my own contributions.

Prediction of Process-Induced Distortions in L-Shaped Composite Profiles Using Path-Dependent Constitutive Law

NASA Astrophysics Data System (ADS)

Ding, Anxin; Li, Shuxin; Wang, Jihui; Ni, Aiqing; Sun, Liangliang; Chang, Lei

2016-10-01

In this paper, the corner spring-in angles of AS4/8552 L-shaped composite profiles with different thicknesses are predicted using path-dependent constitutive law with the consideration of material properties variation due to phase change during curing. The prediction accuracy mainly depends on the properties in the rubbery and glassy states obtained by homogenization method rather than experimental measurements. Both analytical and finite element (FE) homogenization methods are applied to predict the overall properties of AS4/8552 composite. The effect of fiber volume fraction on the properties is investigated for both rubbery and glassy states using both methods. And the predicted results are compared with experimental measurements for the glassy state. Good agreement is achieved between the predicted results and available experimental data, showing the reliability of the homogenization method. Furthermore, the corner spring-in angles of L-shaped composite profiles are measured experimentally and the reliability of path-dependent constitutive law is validated as well as the properties prediction by FE homogenization method.

Machine learning for the structure-energy-property landscapes of molecular crystals.

PubMed

Musil, Félix; De, Sandip; Yang, Jack; Campbell, Joshua E; Day, Graeme M; Ceriotti, Michele

2018-02-07

Molecular crystals play an important role in several fields of science and technology. They frequently crystallize in different polymorphs with substantially different physical properties. To help guide the synthesis of candidate materials, atomic-scale modelling can be used to enumerate the stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Here we show how a recently-developed machine-learning (ML) framework can be used to achieve inexpensive and accurate predictions of the stability and properties of polymorphs, and a data-driven classification that is less biased and more flexible than typical heuristic rules. We discuss, as examples, the lattice energy and property landscapes of pentacene and two azapentacene isomers that are of interest as organic semiconductor materials. We show that we can estimate force field or DFT lattice energies with sub-kJ mol -1 accuracy, using only a few hundred reference configurations, and reduce by a factor of ten the computational effort needed to predict charge mobility in the crystal structures. The automatic structural classification of the polymorphs reveals a more detailed picture of molecular packing than that provided by conventional heuristics, and helps disentangle the role of hydrogen bonded and π-stacking interactions in determining molecular self-assembly. This observation demonstrates that ML is not just a black-box scheme to interpolate between reference calculations, but can also be used as a tool to gain intuitive insights into structure-property relations in molecular crystal engineering.

Structure and magnetic properties of mechanically alloyed Co and Co-Ni

NASA Astrophysics Data System (ADS)

Guessasma, S.; Fenineche, N.

The influence of milling process on magnetic properties of Co and Co-Ni materials is studied. Coercivity, squareness ratio and crystallite size of mechanically alloyed Co-Ni material were related to milling time. For Co material, coercivity, cubic phase ratio and crystallite size were related to milling energy considering the vial and plateau rotation velocities. An artificial neural network (ANN) combining the parameters for both materials is used to predict magnetic and structure results versus milling conditions. Predicted results showed that milling energy is mostly dependent on the ratio vial to plateau rotation velocities and that milling times larger than 40 h do not add significant change to both structure and magnetic responses. Magnetic parameters were correlated to crystallite size and the D 6 law was only valid for small sizes.

Prediction of porosity of food materials during drying: Current challenges and directions.

PubMed

Joardder, Mohammad U H; Kumar, C; Karim, M A

2017-07-18

Pore formation in food samples is a common physical phenomenon observed during dehydration processes. The pore evolution during drying significantly affects the physical properties and quality of dried foods. Therefore, it should be taken into consideration when predicting transport processes in the drying sample. Characteristics of pore formation depend on the drying process parameters, product properties and processing time. Understanding the physics of pore formation and evolution during drying will assist in accurately predicting the drying kinetics and quality of food materials. Researchers have been trying to develop mathematical models to describe the pore formation and evolution during drying. In this study, existing porosity models are critically analysed and limitations are identified. Better insight into the factors affecting porosity is provided, and suggestions are proposed to overcome the limitations. These include considerations of process parameters such as glass transition temperature, sample temperature, and variable material properties in the porosity models. Several researchers have proposed models for porosity prediction of food materials during drying. However, these models are either very simplistic or empirical in nature and failed to consider relevant significant factors that influence porosity. In-depth understanding of characteristics of the pore is required for developing a generic model of porosity. A micro-level analysis of pore formation is presented for better understanding, which will help in developing an accurate and generic porosity model.

Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach.

PubMed

Furmanchuk, Al'ona; Saal, James E; Doak, Jeff W; Olson, Gregory B; Choudhary, Alok; Agrawal, Ankit

2018-02-05

The regression model-based tool is developed for predicting the Seebeck coefficient of crystalline materials in the temperature range from 300 K to 1000 K. The tool accounts for the single crystal versus polycrystalline nature of the compound, the production method, and properties of the constituent elements in the chemical formula. We introduce new descriptive features of crystalline materials relevant for the prediction the Seebeck coefficient. To address off-stoichiometry in materials, the predictive tool is trained on a mix of stoichiometric and nonstoichiometric materials. The tool is implemented into a web application (http://info.eecs.northwestern.edu/SeebeckCoefficientPredictor) to assist field scientists in the discovery of novel thermoelectric materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

2018-03-01

In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

Life Predicted in a Probabilistic Design Space for Brittle Materials With Transient Loads

NASA Technical Reports Server (NTRS)

Nemeth, Noel N.; Palfi, Tamas; Reh, Stefan

2005-01-01

Analytical techniques have progressively become more sophisticated, and now we can consider the probabilistic nature of the entire space of random input variables on the lifetime reliability of brittle structures. This was demonstrated with NASA s CARES/Life (Ceramic Analysis and Reliability Evaluation of Structures/Life) code combined with the commercially available ANSYS/Probabilistic Design System (ANSYS/PDS), a probabilistic analysis tool that is an integral part of the ANSYS finite-element analysis program. ANSYS/PDS allows probabilistic loads, component geometry, and material properties to be considered in the finite-element analysis. CARES/Life predicts the time dependent probability of failure of brittle material structures under generalized thermomechanical loading--such as that found in a turbine engine hot-section. Glenn researchers coupled ANSYS/PDS with CARES/Life to assess the effects of the stochastic variables of component geometry, loading, and material properties on the predicted life of the component for fully transient thermomechanical loading and cyclic loading.

Prediction of material strength and fracture of glass using the SPHINX smooth particle hydrodynamics code

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

Mandell, D.A.; Wingate, C.A.

1994-08-01

The design of many military devices involves numerical predictions of the material strength and fracture of brittle materials. The materials of interest include ceramics, that are used in armor packages; glass that is used in truck and jeep windshields and in helicopters; and rock and concrete that are used in underground bunkers. As part of a program to develop advanced hydrocode design tools, the authors have implemented a brittle fracture model for glass into the SPHINX smooth particle hydrodynamics code. The authors have evaluated this model and the code by predicting data from one-dimensional flyer plate impacts into glass, andmore » data from tungsten rods impacting glass. Since fractured glass properties, which are needed in the model, are not available, the authors did sensitivity studies of these properties, as well as sensitivity studies to determine the number of particles needed in the calculations. The numerical results are in good agreement with the data.« less

Efficient first-principles prediction of solid stability: Towards chemical accuracy

DOE PAGES

Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia; ...

2018-03-09

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. In this paper, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for mainmore » group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.« less

Efficient first-principles prediction of solid stability: Towards chemical accuracy

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

Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. In this paper, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for mainmore » group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.« less

Calculation of single chain cellulose elasticity using fully atomistic modeling

Treesearch

Xiawa Wu; Robert J. Moon; Ashlie Martini

2011-01-01

Cellulose nanocrystals, a potential base material for green nanocomposites, are ordered bundles of cellulose chains. The properties of these chains have been studied for many years using atomic-scale modeling. However, model predictions are difficult to interpret because of the significant dependence of predicted properties on model details. The goal of this study is...

Machine learning in materials informatics: recent applications and prospects

NASA Astrophysics Data System (ADS)

Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam; Mannodi-Kanakkithodi, Arun; Kim, Chiho

2017-12-01

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials science. These approaches lead to surrogate machine learning models that enable rapid predictions based purely on past data rather than by direct experimentation or by computations/simulations in which fundamental equations are explicitly solved. Data-centric informatics methods are becoming useful to determine material properties that are hard to measure or compute using traditional methods—due to the cost, time or effort involved—but for which reliable data either already exists or can be generated for at least a subset of the critical cases. Predictions are typically interpolative, involving fingerprinting a material numerically first, and then following a mapping (established via a learning algorithm) between the fingerprint and the property of interest. Fingerprints, also referred to as "descriptors", may be of many types and scales, as dictated by the application domain and needs. Predictions may also be extrapolative—extending into new materials spaces—provided prediction uncertainties are properly taken into account. This article attempts to provide an overview of some of the recent successful data-driven "materials informatics" strategies undertaken in the last decade, with particular emphasis on the fingerprint or descriptor choices. The review also identifies some challenges the community is facing and those that should be overcome in the near future.

Understanding and Predicting the Thermal Explosion Violence of HMX-Based and RDX-Based Explosives - Experimental Measurements of Material Properties and Reaction Violence

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

Maienschein, J L; Wardell, J F; Weese, R K

The violence of thermal explosions with energetic materials is affected by many material properties, including mechanical and thermal properties, thermal ignition kinetics, and deflagration behavior. These properties must be characterized for heated samples as well as pristine materials. We present available data for these properties for two HMX-based formulations--LX-04 and PBX-9501, and two RDX-based formulations--Composition B and PBXN-109. We draw upon separately published data on the thermal explosion violence with these materials to compare the material properties with the observed violence. We have the most extensive data on deflagration behavior of these four formulations, and we discuss the correlation ofmore » the deflagration data with the violence results. The data reported here may also be used to develop models for application in simulation codes such as ALE3D to calculate and Dredict thermal explosion violence.« less

Macro-architectured cellular materials: Properties, characteristic modes, and prediction methods

NASA Astrophysics Data System (ADS)

Ma, Zheng-Dong

2017-12-01

Macro-architectured cellular (MAC) material is defined as a class of engineered materials having configurable cells of relatively large (i.e., visible) size that can be architecturally designed to achieve various desired material properties. Two types of novel MAC materials, negative Poisson's ratio material and biomimetic tendon reinforced material, were introduced in this study. To estimate the effective material properties for structural analyses and to optimally design such materials, a set of suitable homogenization methods was developed that provided an effective means for the multiscale modeling of MAC materials. First, a strain-based homogenization method was developed using an approach that separated the strain field into a homogenized strain field and a strain variation field in the local cellular domain superposed on the homogenized strain field. The principle of virtual displacements for the relationship between the strain variation field and the homogenized strain field was then used to condense the strain variation field onto the homogenized strain field. The new method was then extended to a stress-based homogenization process based on the principle of virtual forces and further applied to address the discrete systems represented by the beam or frame structures of the aforementioned MAC materials. The characteristic modes and the stress recovery process used to predict the stress distribution inside the cellular domain and thus determine the material strengths and failures at the local level are also discussed.

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.

Development and characterization of orthotropic-birefringent materials

NASA Technical Reports Server (NTRS)

Daniel, I. M.; Koller, G. M.; Niiro, T.

1984-01-01

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. Previously announced in STAR as N81-26183

Cell Model Of A Disordered Solid

NASA Technical Reports Server (NTRS)

Peng, Steven T. J.; Landel, Robert F.; Moacanin, Jovan; Simha, Robert; Papazoglou, Elizabeth

1990-01-01

Elastic properties predicted from first principles. Paper discusses generalization of cell theory of disordered (non-crystaline) solid to include anisotropic stresses. Study part of continuing effort to understand macroscopic stress-and-strain properties of solid materials in terms of microscopic physical phenomena. Emphasis on derivation, from first principles, of bulk, shear, and Young's moduli of glassy material at zero absolute temperature.

Phonon properties of iron-based superconductors

NASA Astrophysics Data System (ADS)

Gupta, Yuhit; Goyal, Megha; Sinha, M. M.

2018-05-01

Earlier, it was thought there is antagonist relationship between superconductivity and ferromagnetic materials, But, a discovery of iron-based superconductors have removed this misconception. It gives an idea to make a review on the superconductivity properties of different materials. The new iron-based superconductors' present symmetry breaking competing phases in the form of tetragonal to orthorhombic transition. It consists of mainly four families [1111], [111], [122], and [11] type. Superconductivity of iron-based superconductors mainly related with the phonons and there is an excellent relation between phonons and superconductivity. Phonons properties are helpful in predicting the superconducting properties of materials. Phonon properties of iron-based superconductors in various phases are summarized in this study. We are presenting the review of phonon properties of iron-based superconductors.

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

Considerations Concerning the Development and Testing of In-situ Materials for Martian Exploration

NASA Technical Reports Server (NTRS)

Kim, M.-H. Y.; Heilbronn, L.; Thibeault, S. A.; Simonsen, L. C.; Wilson, J. W.; Chang, K.; Kiefer, R. L.; Maahs, H. G.

2000-01-01

Natural Martian surface materials are evaluated for their potential use as radiation shields for manned Mars missions. The modified radiation fluences behind various kinds of Martian rocks and regolith are determined by solving the Boltzmann equation using NASA Langley s HZETRN code along with the 1977 Solar Minimum galactic cosmic ray environmental model. To make structural shielding composite materials from constituents of the Mars atmosphere and from Martian regolith for Martian surface habitats, schemes for synthesizing polyimide from the Mars atmosphere and for processing Martian regolith/polyimide composites are proposed. Theoretical predictions of the shielding properties of these composites are computed to assess their shielding effectiveness. Adding high-performance polymer binders to Martian regolith to enhance structural properties enhances the shielding properties of these composites because of the added hydrogenous constituents. Laboratory testing of regolith simulant/polyimide composites is planned to validate this prediction.

Final Report for DE-FG02-99ER45795

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

Wilkins, John Warren

The research supported by this grant focuses on atomistic studies of defects, phase transitions, electronic and magnetic properties, and mechanical behaviors of materials. We have been studying novel properties of various emerging nanoscale materials on multiple levels of length and time scales, and have made accurate predictions on many technologically important properties. A significant part of our research has been devoted to exploring properties of novel nano-scale materials by pushing the limit of quantum mechanical simulations, and development of a rigorous scheme to design accurate classical inter-atomic potentials for larger scale atomistic simulations for many technologically important metals and metalmore » alloys.« less

Application of the Materials-by-Design Methodology to Redesign a New Grade of the High-Strength Low-Alloy Class of Steels with Improved Mechanical Properties and Processability

NASA Astrophysics Data System (ADS)

Grujicic, M.; Snipes, J. S.; Ramaswami, S.

2016-01-01

An alternative to the traditional trial-and-error empirical approach for the development of new materials is the so-called materials-by-design approach. Within the latter approach, a material is treated as a complex system and its design and optimization is carried out by employing computer-aided engineering analyses, predictive tools, and available material databases. In the present work, the materials-by-design approach is utilized to redesign a grade of high-strength low-alloy (HSLA) class of steels with improved mechanical properties (primarily strength and fracture toughness), processability (e.g., castability, hot formability, and weldability), and corrosion resistance. Toward that end, a number of material thermodynamics, kinetics of phase transformations, and physics of deformation and fracture computational models and databases have been developed/assembled and utilized within a multi-disciplinary, two-level material-by-design optimization scheme. To validate the models, their prediction is compared against the experimental results for the related steel HSLA100. Then the optimization procedure is employed to determine the optimal chemical composition and the tempering schedule for a newly designed grade of the HSLA class of steels with enhanced mechanical properties, processability, and corrosion resistance.

A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones

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

Perry, RJ; Genovese, SE; Farnum, RL

2014-01-29

A number of physical properties of aminosilicones have been determined experimentally and predicted computationally. It was found that COSMO-RS predicted the densities of the materials under study to within about 4% of the experimentally determined values. Vapor pressure measurements were performed, and all of the aminosilicones of interest were found to be significantly less volatile than the benchmark MEA material. COSMO-RS was reasonably accurate for predicting the vapor pressures for aminosilicones that were thermally stable. The heat capacities of all aminosilicones tested were between 2.0 and 2.3 J/(g.degrees C); again substantially lower than a benchmark 30% aqueous MEA solution. Surfacemore » energies for the aminosilicones were found to be 23.3-28.3 dyne/cm and were accurately predicted using the parachor method.« less

On the Use of Biaxial Properties in Modeling Annulus as a Holzapfel–Gasser–Ogden Material

PubMed Central

Momeni Shahraki, Narjes; Fatemi, Ali; Goel, Vijay K.; Agarwal, Anand

2015-01-01

Besides the biology, stresses and strains within the tissue greatly influence the location of damage initiation and mode of failure in an intervertebral disk. Finite element models of a functional spinal unit (FSU) that incorporate reasonably accurate geometry and appropriate material properties are suitable to investigate such issues. Different material models and techniques have been used to model the anisotropic annulus fibrosus, but the abilities of these models to predict damage initiation in the annulus and to explain clinically observed phenomena are unclear. In this study, a hyperelastic anisotropic material model for the annulus with two different sets of material constants, experimentally determined using uniaxial and biaxial loading conditions, were incorporated in a 3D finite element model of a ligamentous FSU. The purpose of the study was to highlight the biomechanical differences (e.g., intradiscal pressure, motion, forces, stresses, strains, etc.) due to the dissimilarity between the two sets of material properties (uniaxial and biaxial). Based on the analyses, the biaxial constants simulations resulted in better agreements with the in vitro and in vivo data, and thus are more suitable for future damage analysis and failure prediction of the annulus under complex multiaxial loading conditions. PMID:26090359

Material properties that predict preservative uptake for silicone hydrogel contact lenses.

PubMed

Green, J Angelo; Phillips, K Scott; Hitchins, Victoria M; Lucas, Anne D; Shoff, Megan E; Hutter, Joseph C; Rorer, Eva M; Eydelman, Malvina B

2012-11-01

To assess material properties that affect preservative uptake by silicone hydrogel lenses. We evaluated the water content (using differential scanning calorimetry), effective pore size (using probe penetration), and preservative uptake (using high-performance liquid chromatography with spectrophotometric detection) of silicone and conventional hydrogel soft contact lenses. Lenses grouped similarly based on freezable water content as they did based on total water content. Evaluation of the effective pore size highlighted potential differences between the surface-treated and non-surface-treated materials. The water content of the lens materials and ionic charge are associated with the degree of preservative uptake. The current grouping system for testing contact lens-solution interactions separates all silicone hydrogels from conventional hydrogel contact lenses. However, not all silicone hydrogel lenses interact similarly with the same contact lens solution. Based upon the results of our research, we propose that the same material characteristics used to group conventional hydrogel lenses, water content and ionic charge, can also be used to predict uptake of hydrophilic preservatives for silicone hydrogel lenses. In addition, the hydrophobicity of silicone hydrogel contact lenses, although not investigated here, is a unique contact lens material property that should be evaluated for the uptake of relatively hydrophobic preservatives and tear components.

Alloy Shrinkage factors for the investment casting of 17-4PH stainless steel parts

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

Sabau, Adrian S; Porter, Wallace D

2008-01-01

In this study, the alloy shrinkage factors were obtained for the investment casting of 17-4PH stainless steel parts. For the investment casting process, unfilled wax and fused silica with a zircon prime coat were used for patterns and shell molds, respectively. Dimensions of the die tooling, wax pattern, and casting were measured using a Coordinate Measurement Machine. For all the properties, the experimental data available in the literature did not cover the entire temperature range necessary for process simulation. A comparison between the predicted material property data measured property data is made. It was found that most material properties weremore » accurately predicted over the most of the temperature range of the process. Several assumptions were made in order to obtain a complete set of mechanical property data at high temperatures. Thermal expansion measurements for the 17-4PH alloy were conducted at heating and cooling. As a function of temperature, the thermal expansion for both the alloy and shell mold materials showed different evolution at heating and cooling. Thus, one generic simulation were performed with thermal expansion obtained at heating and another one with thermal expansion obtained at cooling. The alloy dimensions were obtained from numerical simulation results of solidification, heat transfer, and deformation phenomena. As compared with experimental results, the numerical simulation results for the shrinkage factors were slightly over-predicted.« less

Creep failure of a reactor pressure vessel lower head under severe accident conditions

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

Pilch, M.M.; Ludwigsen, J.S.; Chu, T.Y.

A severe accident in a nuclear power plant could result in the relocation of large quantities of molten core material onto the lower head of he reactor pressure vessel (RPV). In the absence of inherent cooling mechanisms, failure of the RPV ultimately becomes possible under the combined effects of system pressure and the thermal heat-up of the lower head. Sandia National Laboratories has performed seven experiments at 1:5th scale simulating creep failure of a RPV lower head. This paper describes a modeling program that complements the experimental program. Analyses have been performed using the general-purpose finite-element code ABAQUS-5.6. In ordermore » to make ABAQUS solve the specific problem at hand, a material constitutive model that utilizes temperature dependent properties has been developed and attached to ABAQUS-executable through its UMAT utility. Analyses of the LHF-1 experiment predict instability-type failure. Predicted strains are delayed relative to the observed strain histories. Parametric variations on either the yield stress, creep rate, or both (within the range of material property data) can bring predictions into agreement with experiment. The analysis indicates that it is necessary to conduct material property tests on the actual material used in the experimental program. The constitutive model employed in the present analyses is the subject of a separate publication.« less

A Database Approach for Predicting and Monitoring Baked Anode Properties

NASA Astrophysics Data System (ADS)

Lauzon-Gauthier, Julien; Duchesne, Carl; Tessier, Jayson

2012-11-01

The baked anode quality control strategy currently used by most carbon plants based on testing anode core samples in the laboratory is inadequate for facing increased raw material variability. The low core sampling rate limited by lab capacity and the common practice of reporting averaged properties based on some anode population mask a significant amount of individual anode variability. In addition, lab results are typically available a few weeks after production and the anodes are often already set in the reduction cells preventing early remedial actions when necessary. A database approach is proposed in this work to develop a soft-sensor for predicting individual baked anode properties at the end of baking cycle. A large historical database including raw material properties, process operating parameters and anode core data was collected from a modern Alcoa plant. A multivariate latent variable PLS regression method was used for analyzing the large database and building the soft-sensor model. It is shown that the general low frequency trends in most anode physical and mechanical properties driven by raw material changes are very well captured by the model. Improvements in the data infrastructure (instrumentation, sampling frequency and location) will be necessary for predicting higher frequency variations in individual baked anode properties. This paper also demonstrates how multivariate latent variable models can be interpreted against process knowledge and used for real-time process monitoring of carbon plants, and detection of faults and abnormal operation.

Forecasting the Environmental Impacts of New Energetic Materials

DTIC Science & Technology

2010-11-30

Quantitative structure- activity relationships for chemical reductions of organic contaminants. Environmental Toxicology and Chemistry 22(8): 1733-1742. QSARs ...activity relationships [ QSARs ]) and the use of these properties to predict the chemical?s fate with multimedia assessment models. SERDP has recently...has several parts, including the prediction of chemical properties (e.g., with quantitative structure-activity relationships [ QSARs ]) and the use of

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

2013-01-01

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

Thermal protection for hypervelocity flight in earth's atmosphere by use of radiation backscattering ablating materials

NASA Technical Reports Server (NTRS)

Howe, John T.; Yang, Lily

1991-01-01

A heat-shield-material response code predicting the transient performance of a material subject to the combined convective and radiative heating associated with the hypervelocity flight is developed. The code is dynamically interactive to the heating from a transient flow field, including the effects of material ablation on flow field behavior. It accomodates finite time variable material thickness, internal material phase change, wavelength-dependent radiative properties, and temperature-dependent thermal, physical, and radiative properties. The equations of radiative transfer are solved with the material and are coupled to the transfer energy equation containing the radiative flux divergence in addition to the usual energy terms.

Materials by Design—A Perspective From Atoms to Structures

PubMed Central

Buehler, Markus J.

2013-01-01

Biological materials are effectively synthesized, controlled, and used for a variety of purposes—in spite of limitations in energy, quality, and quantity of their building blocks. Whereas the chemical composition of materials in the living world plays a some role in achieving functional properties, the way components are connected at different length scales defines what material properties can be achieved, how they can be altered to meet functional requirements, and how they fail in disease states and other extreme conditions. Recent work has demonstrated this by using large-scale computer simulations to predict materials properties from fundamental molecular principles, combined with experimental work and new mathematical techniques to categorize complex structure-property relationships into a systematic framework. Enabled by such categorization, we discuss opportunities based on the exploitation of concepts from distinct hierarchical systems that share common principles in how function is created, linking music to materials science. PMID:24163499

Multiscale Modeling of Advanced Materials for Damage Prediction and Structural Health Monitoring

DTIC Science & Technology

2015-05-01

Viscoplasticity Model ................................................. 71 4.1. PZT (APC 850) Orthotropic Properties...surface-mounted lead zirconate titanate ( PZT ) transducer using a coupled FEM-normal mode expansion method. Other researchers have also utilized the...orthotropic material properties of the PZT piezoelectric actuators and sensors are presented in Table 4.1. A 5 cycle cosine tone burst signal, seen in

Probabilistic micromechanics for metal matrix composites

NASA Astrophysics Data System (ADS)

Engelstad, S. P.; Reddy, J. N.; Hopkins, Dale A.

A probabilistic micromechanics-based nonlinear analysis procedure is developed to predict and quantify the variability in the properties of high temperature metal matrix composites. Monte Carlo simulation is used to model the probabilistic distributions of the constituent level properties including fiber, matrix, and interphase properties, volume and void ratios, strengths, fiber misalignment, and nonlinear empirical parameters. The procedure predicts the resultant ply properties and quantifies their statistical scatter. Graphite copper and Silicon Carbide Titanlum Aluminide (SCS-6 TI15) unidirectional plies are considered to demonstrate the predictive capabilities. The procedure is believed to have a high potential for use in material characterization and selection to precede and assist in experimental studies of new high temperature metal matrix composites.

An inverse method for determining the spatially resolved properties of viscoelastic–viscoplastic three-dimensional printed materials

PubMed Central

Chen, X.; Ashcroft, I. A.; Wildman, R. D.; Tuck, C. J.

2015-01-01

A method using experimental nanoindentation and inverse finite-element analysis (FEA) has been developed that enables the spatial variation of material constitutive properties to be accurately determined. The method was used to measure property variation in a three-dimensional printed (3DP) polymeric material. The accuracy of the method is dependent on the applicability of the constitutive model used in the inverse FEA, hence four potential material models: viscoelastic, viscoelastic–viscoplastic, nonlinear viscoelastic and nonlinear viscoelastic–viscoplastic were evaluated, with the latter enabling the best fit to experimental data. Significant changes in material properties were seen in the depth direction of the 3DP sample, which could be linked to the degree of cross-linking within the material, a feature inherent in a UV-cured layer-by-layer construction method. It is proposed that the method is a powerful tool in the analysis of manufacturing processes with potential spatial property variation that will also enable the accurate prediction of final manufactured part performance. PMID:26730216

An inverse method for determining the spatially resolved properties of viscoelastic-viscoplastic three-dimensional printed materials.

PubMed

Chen, X; Ashcroft, I A; Wildman, R D; Tuck, C J

2015-11-08

A method using experimental nanoindentation and inverse finite-element analysis (FEA) has been developed that enables the spatial variation of material constitutive properties to be accurately determined. The method was used to measure property variation in a three-dimensional printed (3DP) polymeric material. The accuracy of the method is dependent on the applicability of the constitutive model used in the inverse FEA, hence four potential material models: viscoelastic, viscoelastic-viscoplastic, nonlinear viscoelastic and nonlinear viscoelastic-viscoplastic were evaluated, with the latter enabling the best fit to experimental data. Significant changes in material properties were seen in the depth direction of the 3DP sample, which could be linked to the degree of cross-linking within the material, a feature inherent in a UV-cured layer-by-layer construction method. It is proposed that the method is a powerful tool in the analysis of manufacturing processes with potential spatial property variation that will also enable the accurate prediction of final manufactured part performance.

Machine learning in materials informatics: recent applications and prospects

DOE PAGES

Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam; ...

2017-12-13

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials science. These approaches lead to surrogate machine learning models that enable rapid predictions based purely on past data rather than by direct experimentation or by computations/simulations in which fundamental equations are explicitly solved. Data-centric informatics methods are becoming useful to determine material properties that are hard to measure or compute using traditional methods—due to the cost, time or effort involved—but for which reliable data either already exists ormore » can be generated for at least a subset of the critical cases. Predictions are typically interpolative, involving fingerprinting a material numerically first, and then following a mapping (established via a learning algorithm) between the fingerprint and the property of interest. Fingerprints, also referred to as “descriptors”, may be of many types and scales, as dictated by the application domain and needs. Predictions may also be extrapolative—extending into new materials spaces—provided prediction uncertainties are properly taken into account. This article attempts to provide an overview of some of the recent successful data-driven “materials informatics” strategies undertaken in the last decade, with particular emphasis on the fingerprint or descriptor choices. The review also identifies some challenges the community is facing and those that should be overcome in the near future.« less

Machine learning in materials informatics: recent applications and prospects

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

Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials science. These approaches lead to surrogate machine learning models that enable rapid predictions based purely on past data rather than by direct experimentation or by computations/simulations in which fundamental equations are explicitly solved. Data-centric informatics methods are becoming useful to determine material properties that are hard to measure or compute using traditional methods—due to the cost, time or effort involved—but for which reliable data either already exists ormore » can be generated for at least a subset of the critical cases. Predictions are typically interpolative, involving fingerprinting a material numerically first, and then following a mapping (established via a learning algorithm) between the fingerprint and the property of interest. Fingerprints, also referred to as “descriptors”, may be of many types and scales, as dictated by the application domain and needs. Predictions may also be extrapolative—extending into new materials spaces—provided prediction uncertainties are properly taken into account. This article attempts to provide an overview of some of the recent successful data-driven “materials informatics” strategies undertaken in the last decade, with particular emphasis on the fingerprint or descriptor choices. The review also identifies some challenges the community is facing and those that should be overcome in the near future.« less

Computationally guided discovery of thermoelectric materials

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

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

Computationally guided discovery of thermoelectric materials

DOE PAGES

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

2017-08-22

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

Scale-dependent measurements of meteorite strength: Implications for asteroid fragmentation

NASA Astrophysics Data System (ADS)

Cotto-Figueroa, Desireé; Asphaug, Erik; Garvie, Laurence A. J.; Rai, Ashwin; Johnston, Joel; Borkowski, Luke; Datta, Siddhant; Chattopadhyay, Aditi; Morris, Melissa A.

2016-10-01

Measuring the strengths of asteroidal materials is important for developing mitigation strategies for potential Earth impactors and for understanding properties of in situ materials on asteroids during human and robotic exploration. Studies of asteroid disruption and fragmentation have typically used the strengths determined from terrestrial analog materials, although questions have been raised regarding the suitability of these materials. The few published measurements of meteorite strength are typically significantly greater than those estimated from the stratospheric breakup of meter-sized meteoroids. Given the paucity of relevant strength data, the scale-varying strength properties of meteoritic and asteroidal materials are poorly constrained. Based on our uniaxial failure studies of centimeter-sized cubes of a carbonaceous and ordinary chondrite, we develop the first Weibull failure distribution analysis of meteorites. This Weibull distribution projected to meter scales, overlaps the strengths determined from asteroidal airbursts and can be used to predict properties of to the 100 m scale. In addition, our analysis shows that meter-scale boulders on asteroids are significantly weaker than small pieces of meteorites, while large meteorites surviving on Earth are selected by attrition. Further, the common use of terrestrial analog materials to predict scale-dependent strength properties significantly overestimates the strength of meter-sized asteroidal materials and therefore is unlikely well suited for the modeling of asteroid disruption and fragmentation. Given the strength scale-dependence determined for carbonaceous and ordinary chondrite meteorites, our results suggest that boulders of similar composition on asteroids will have compressive strengths significantly less than typical terrestrial rocks.

Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

NASA Astrophysics Data System (ADS)

Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

2018-04-01

The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

The thermal and mechanical properties of a low-density glass-fiber-reinforced elastomeric ablation material

NASA Technical Reports Server (NTRS)

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

1974-01-01

An evaluation of the thermal and mechanical properties was performed on a molded low-density elastomeric ablation material designated as Material B. Both the virgin and charred states were examined to provide meaningful inputs to the design of a thermal protection system. Chars representative of the flight chars formed during ablation were prepared in a laboratory furnace from 600 K to 1700 K and properties of effective thermal conductivity, heat capacity, porosity and permeability were determined on the furnace chars formed at various temperature levels within the range. This provided a boxing of the data which will enable the prediction of the transient response of the material during flight ablation.

General predictive model of friction behavior regimes for metal contacts based on the formation stability and evolution of nanocrystalline surface films.

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

Argibay, Nicolas; Cheng, Shengfeng; Sawyer, W. G.

2015-09-01

The prediction of macro-scale friction and wear behavior based on first principles and material properties has remained an elusive but highly desirable target for tribologists and material scientists alike. Stochastic processes (e.g. wear), statistically described parameters (e.g. surface topography) and their evolution tend to defeat attempts to establish practical general correlations between fundamental nanoscale processes and macro-scale behaviors. We present a model based on microstructural stability and evolution for the prediction of metal friction regimes, founded on recently established microstructural deformation mechanisms of nanocrystalline metals, that relies exclusively on material properties and contact stress models. We show through complementary experimentalmore » and simulation results that this model overcomes longstanding practical challenges and successfully makes accurate and consistent predictions of friction transitions for a wide range of contact conditions. This framework not only challenges the assumptions of conventional causal relationships between hardness and friction, and between friction and wear, but also suggests a pathway for the design of higher performance metal alloys.« less

Prediction and characterization of heat-affected zone formation in tin-bismuth alloys due to nickel-aluminum multilayer foil reaction

DOE PAGES

Hooper, R. J.; Davis, C. G.; Johns, P. M.; ...

2015-06-26

Reactive multilayer foils have the potential to be used as local high intensity heat sources for a variety of applications. In this study, most of the past research effort concerning these materials have focused on understanding the structure-property relationships of the foils that govern the energy released during a reaction. To improve the ability of researchers to more rapidly develop technologies based on reactive multilayer foils, a deeper and more predictive understanding of the relationship between the heat released from the foil and microstructural evolution in the neighboring materials is needed. This work describes the development of a numerical modelmore » for the purpose of predicting heat affected zone size in substrate materials. The model is experimentally validated using a commercially available Ni-Al multilayer foils and alloys from the Sn-Bi binary system. To accomplish this, phenomenological models for predicting the variation of physical properties (i.e., thermal conductivity, density, and heat capacity) with temperature and composition in the Sn-Bi system were utilized using literature data.« less

Fully Ab-Initio Determination of the Thermoelectric Properties of Half-Heusler NiTiSn: Crucial Role of Interstitial Ni Defects.

PubMed

Berche, Alexandre; Jund, Philippe

2018-05-23

For thermoelectric applications, ab initio methods generally fail to predict the transport properties of the materials because of their inability to predict properly the carrier concentrations that control the electronic properties. In this work, a methodology to fill in this gap is applied on the NiTiSn half Heusler phase. For that, we show that the main defects act as donor of electrons and are responsible of the electronic properties of the material. Indeed, the presence of Ni i interstitial defects explains the experimental valence band spectrum and its associated band gap reported in the literature. Moreover, combining the DOS of the solid solutions with the determination of the energy of formation of charged defects, we show that Ni i defects are also responsible of the measured carrier concentration in experimentally supposed "pure" NiTiSn compounds. Subsequently the thermoelectric properties of NiTiSn can be calculated using a fully ab initio description and an overall correct agreement with experiments is obtained. This methodology can be extended to predict the result of extrinsic doping and thus to select the most efficient dopant for specific thermoelectric applications.

SiC/SiC Cladding Materials Properties Handbook

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

Snead, Mary A.; Katoh, Yutai; Koyanagi, Takaaki

When a new class of material is considered for a nuclear core structure, the in-pile performance is usually assessed based on multi-physics modeling in coordination with experiments. This report aims to provide data for the mechanical and physical properties and environmental resistance of silicon carbide (SiC) fiber–reinforced SiC matrix (SiC/SiC) composites for use in modeling for their application as accidenttolerant fuel cladding for light water reactors (LWRs). The properties are specific for tube geometry, although many properties can be predicted from planar specimen data. This report presents various properties, including mechanical properties, thermal properties, chemical stability under normal and offnormalmore » operation conditions, hermeticity, and irradiation resistance. Table S.1 summarizes those properties mainly for nuclear-grade SiC/SiC composites fabricated via chemical vapor infiltration (CVI). While most of the important properties are available, this work found that data for the in-pile hydrothermal corrosion resistance of SiC materials and for thermal properties of tube materials are lacking for evaluation of SiC-based cladding for LWR applications.« less

High Cycle Fatigue Properties Of Electron Beam Melted TI-6AL-4V Samples Without And With Integrated Defects ("Effects Of Defects")

NASA Astrophysics Data System (ADS)

Brandl, Erhard; Greitemeier, Daniel; Maier, Hans Jurgen; Syassen, Freerk

2012-07-01

The understanding of additive manufactured material properties is still at an early stage and mostly not profound. Nowadays, there is only little experience in predicting the effect of defects (e.g. porosity, unmelted spots, insufficient bonding between the layers) on the fatigue behaviour. In this paper, some of these questions are adressed. An electron beam melting process is used to manufacture Ti-6Al-4V high cycle fatigue samples without and with intentionally integrated defects inside of the samples. The samples were annealed or hot isostatically pressed. The defects were analysed by non- destructive methods before and by light/electron microscopy after the tests. In order to predict the high cycle fatigue properties, the crack propagation properties of the material (da/dN - ΔK curve) were tested and AFGROW simulation was used.

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.

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Odegard, Gregory M.; Herzog, Matthew N.; Gates, Thomas S.; Fay, Catherine C.

2004-01-01

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

Ab-Initio Calculation of the Magnetic Properties of Metal-Doped Boron-Nitrogen Nanoribbon

NASA Astrophysics Data System (ADS)

Rufinus, J.

2017-10-01

The field of spintronics has been continuously attracting researchers. Tremendous efforts have been made in the quest to find good candidates for future spintronic devices. One particular type of material called graphene is under extensive theoretical study as a feasible component for practical applications. However, pristine graphene is diamagnetic. Thus, a lot of research has been performed to modify the graphene-based structure to achieve meaningful magnetic properties. Recently, a new type of graphene-based one-dimensional material called Boron Nitrogen nanoribbon (BNNR) has been of interest, due to the theoretical predictions that this type of material shows half-metallic property. Here we present the results of the theoretical and computational study of M-doped (M = Cr, Mn) Zigzag BNNR (ZBNNR), the objective of which is to determine whether the presence of these dopants will give rise to ferromagnetism. We have found that the concentration and the atomic distance among the dopants affect the magnetic ordering of this type of material. These results provide a meaningful theoretical prediction of M-doped ZBNNR as a basic candidate of future spintronic devices.

Effects of soil-engineering properties on the failure mode of shallow landslides

USGS Publications Warehouse

McKenna, Jonathan Peter; Santi, Paul Michael; Amblard, Xavier; Negri, Jacquelyn

2012-01-01

Some landslides mobilize into flows, while others slide and deposit material immediately down slope. An index based on initial dry density and fine-grained content of soil predicted failure mode of 96 landslide initiation sites in Oregon and Colorado with 79% accuracy. These material properties can be used to identify potential sources for debris flows and for slides. Field data suggest that loose soils can evolve from dense soils that dilate upon shearing. The method presented herein to predict failure mode is most applicable for shallow (depth 8), with few to moderate fines (fine-grained content <18%), and with liquid limits <40.

Ferromagnetic ordering in superatomic solids.

PubMed

Lee, Chul-Ho; Liu, Lian; Bejger, Christopher; Turkiewicz, Ari; Goko, Tatsuo; Arguello, Carlos J; Frandsen, Benjamin A; Cheung, Sky C; Medina, Teresa; Munsie, Timothy J S; D'Ortenzio, Robert; Luke, Graeme M; Besara, Tiglet; Lalancette, Roger A; Siegrist, Theo; Stephens, Peter W; Crowther, Andrew C; Brus, Louis E; Matsuo, Yutaka; Nakamura, Eiichi; Uemura, Yasutomo J; Kim, Philip; Nuckolls, Colin; Steigerwald, Michael L; Roy, Xavier

2014-12-03

In order to realize significant benefits from the assembly of solid-state materials from molecular cluster superatomic building blocks, several criteria must be met. Reproducible syntheses must reliably produce macroscopic amounts of pure material; the cluster-assembled solids must show properties that are more than simply averages of those of the constituent subunits; and rational changes to the chemical structures of the subunits must result in predictable changes in the collective properties of the solid. In this report we show that we can meet these requirements. Using a combination of magnetometry and muon spin relaxation measurements, we demonstrate that crystallographically defined superatomic solids assembled from molecular nickel telluride clusters and fullerenes undergo a ferromagnetic phase transition at low temperatures. Moreover, we show that when we modify the constituent superatoms, the cooperative magnetic properties change in predictable ways.

Multi-paradigm simulation at nanoscale: Methodology and application to functional carbon material

NASA Astrophysics Data System (ADS)

Su, Haibin

2012-12-01

Multiparadigm methods to span the scales from quantum mechanics to practical issues of functional nanoassembly and nanofabrication are enabling first principles predictions to guide and complement the experimental developments by designing and optimizing computationally the materials compositions and structures to assemble nanoscale systems with the requisite properties. In this talk, we employ multi-paradigm approaches to investigate functional carbon materials with versatile character, including fullerene, carbon nanotube (CNT), graphene, and related hybrid structures, which have already created an enormous impact on next generation nano devices. The topics will cover the reaction dynamics of C60 dimerization and the more challenging complex tubular fullerene formation process in the peapod structures; the computational design of a new generation of peapod nano-oscillators, the predicted magnetic state in Nano Buds; opto-electronic properties of graphene nanoribbons; and disorder / vibronic effects on transport in carbonrich materials.

All-phosphorus flexible devices with non-collinear electrodes: a first principles study.

PubMed

Li, Junjun; Ruan, Lufeng; Wu, Zewen; Zhang, Guiling; Wang, Yin

2018-03-07

With the continuous expansion of the family of two-dimensional (2D) materials, flexible electronics based on 2D materials have quickly emerged. Theoretically, predicting the transport properties of the flexible devices made up of 2D materials using first principles is of great importance. Using density functional theory combined with the non-equilibrium Green's function formalism, we calculated the transport properties of all-phosphorus flexible devices with non-collinear electrodes, and the results predicted that the device with compressed metallic phosphorene electrodes sandwiching a P-type semiconducting phosphorene shows a better and robust conducting behavior against the bending of the semiconducting region when the angle between the two electrodes is less than 45°, which indicates that this system is very promising for flexible electronics. The calculation of a quantum transport system with non-collinear electrodes demonstrated in this work will provide more interesting information on mesoscopic material systems and related devices.

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.

PubMed

Larentzos, James P; Rice, Betsy M

2017-03-09

Transferable ReaxFF-lg models of nitromethane that predict a variety of material properties over a wide range of thermodynamic states are obtained by screening a library of ∼6600 potentials that were previously optimized through the Multiple Objective Evolutionary Strategies (MOES) approach using a training set that included information for other energetic materials composed of carbon, hydrogen, nitrogen, and oxygen. Models that best match experimental nitromethane lattice constants at 4.2 K and 1 atm are evaluated for transferability to high-pressure states at room temperature and are shown to better predict various liquid- and solid-phase structural, thermodynamic, and transport properties as compared to the existing ReaxFF and ReaxFF-lg parametrizations. Although demonstrated for an energetic material, the library of ReaxFF-lg models is supplied to the scientific community to enable new research explorations of complex reactive phenomena in a variety of materials research applications.

Characterization of Thermo-Physical Properties of EVA/ATH: Application to Gasification Experiments and Pyrolysis Modeling.

PubMed

Girardin, Bertrand; Fontaine, Gaëlle; Duquesne, Sophie; Försth, Michael; Bourbigot, Serge

2015-11-20

The pyrolysis of solid polymeric materials is a complex process that involves both chemical and physical phenomena such as phase transitions, chemical reactions, heat transfer, and mass transport of gaseous components. For modeling purposes, it is important to characterize and to quantify the properties driving those phenomena, especially in the case of flame-retarded materials. In this study, protocols have been developed to characterize the thermal conductivity and the heat capacity of an ethylene-vinyl acetate copolymer (EVA) flame retarded with aluminum tri-hydroxide (ATH). These properties were measured for the various species identified across the decomposition of the material. Namely, the thermal conductivity was found to decrease as a function of temperature before decomposition whereas the ceramic residue obtained after the decomposition at the steady state exhibits a thermal conductivity as low as 0.2 W/m/K. The heat capacity of the material was also investigated using both isothermal modulated Differential Scanning Calorimetry (DSC) and the standard method (ASTM E1269). It was shown that the final residue exhibits a similar behavior to alumina, which is consistent with the decomposition pathway of EVA/ATH. Besides, the two experimental approaches give similar results over the whole range of temperatures. Moreover, the optical properties before decomposition and the heat capacity of the decomposition gases were also analyzed. Those properties were then used as input data for a pyrolysis model in order to predict gasification experiments. Mass losses of gasification experiments were well predicted, thus validating the characterization of the thermo-physical properties of the material.

Characterization of Thermo-Physical Properties of EVA/ATH: Application to Gasification Experiments and Pyrolysis Modeling

PubMed Central

Girardin, Bertrand; Fontaine, Gaëlle; Duquesne, Sophie; Försth, Michael; Bourbigot, Serge

2015-01-01

The pyrolysis of solid polymeric materials is a complex process that involves both chemical and physical phenomena such as phase transitions, chemical reactions, heat transfer, and mass transport of gaseous components. For modeling purposes, it is important to characterize and to quantify the properties driving those phenomena, especially in the case of flame-retarded materials. In this study, protocols have been developed to characterize the thermal conductivity and the heat capacity of an ethylene-vinyl acetate copolymer (EVA) flame retarded with aluminum tri-hydroxide (ATH). These properties were measured for the various species identified across the decomposition of the material. Namely, the thermal conductivity was found to decrease as a function of temperature before decomposition whereas the ceramic residue obtained after the decomposition at the steady state exhibits a thermal conductivity as low as 0.2 W/m/K. The heat capacity of the material was also investigated using both isothermal modulated Differential Scanning Calorimetry (DSC) and the standard method (ASTM E1269). It was shown that the final residue exhibits a similar behavior to alumina, which is consistent with the decomposition pathway of EVA/ATH. Besides, the two experimental approaches give similar results over the whole range of temperatures. Moreover, the optical properties before decomposition and the heat capacity of the decomposition gases were also analyzed. Those properties were then used as input data for a pyrolysis model in order to predict gasification experiments. Mass losses of gasification experiments were well predicted, thus validating the characterization of the thermo-physical properties of the material. PMID:28793682

Water permeation and electrical properties of pottants, backings, and pottant/backing composites

NASA Technical Reports Server (NTRS)

Orehotsky, J.

1986-01-01

It is reported that the interface between plastic film back covers and ethylene vinyl acetates (EVA) or polyvinyl butyral (PVB) in photovoltaic modules can influence water permeation, and electrial properties of the composites such as leakage current and dielectric constant. The interface can either be one of two dissimilar materials in physical contact with no intermixing, or the interface can constitute a thin zone which is an interphase of the two materials having a gradient composition from one material to the other. The former condition is described as a discrete interface. A discrete interface model was developed to predict water permeation, dielectric strength, and leakage current for EVA, ethylene methyl acrylate (EMA), and PVB coupled to Tedlar and mylar films. Experimental data was compared with predicted data.

BOOK REVIEW: Heterogeneous Materials I and Heterogeneous Materials II

NASA Astrophysics Data System (ADS)

Knowles, K. M.

2004-02-01

In these two volumes the author provides a comprehensive survey of the various mathematically-based models used in the research literature to predict the mechanical, thermal and electrical properties of hetereogeneous materials, i.e., materials containing two or more phases such as fibre-reinforced polymers, cast iron and porous ceramic kiln furniture. Volume I covers linear properties such as linear dielectric constant, effective electrical conductivity and elastic moduli, while Volume II covers nonlinear properties, fracture and atomistic and multiscale modelling. Where appropriate, particular attention is paid to the use of fractal geometry and percolation theory in describing the structure and properties of these materials. The books are advanced level texts reflecting the research interests of the author which will be of significant interest to research scientists working at the forefront of the areas covered by the books. Others working more generally in the field\

Perspective: Materials informatics and big data: Realization of the "fourth paradigm" of science in materials science

NASA Astrophysics Data System (ADS)

Agrawal, Ankit; Choudhary, Alok

2016-05-01

Our ability to collect "big data" has greatly surpassed our capability to analyze it, underscoring the emergence of the fourth paradigm of science, which is data-driven discovery. The need for data informatics is also emphasized by the Materials Genome Initiative (MGI), further boosting the emerging field of materials informatics. In this article, we look at how data-driven techniques are playing a big role in deciphering processing-structure-property-performance relationships in materials, with illustrative examples of both forward models (property prediction) and inverse models (materials discovery). Such analytics can significantly reduce time-to-insight and accelerate cost-effective materials discovery, which is the goal of MGI.

Composite structural materials

NASA Technical Reports Server (NTRS)

Ansell, G. S.; Wiberley, S. E.

1978-01-01

The purpose of the RPI composites program is to develop advanced technology in the areas of physical properties, structural concepts and analysis, manufacturing, reliability and life prediction. Concommitant goals are to educate engineers to design and use composite materials as normal or conventional materials. A multifaceted program was instituted to achieve these objectives.

Stochasticity of bacterial attachment and its predictability by the extended derjaguin-landau-verwey-overbeek theory.

PubMed

Chia, Teck Wah R; Nguyen, Vu Tuan; McMeekin, Thomas; Fegan, Narelle; Dykes, Gary A

2011-06-01

Bacterial attachment onto materials has been suggested to be stochastic by some authors but nonstochastic and based on surface properties by others. We investigated this by attaching pairwise combinations of two Salmonella enterica serovar Sofia (S. Sofia) strains (with different physicochemical and attachment properties) with one strain each of S. enterica serovar Typhimurium, S. enterica serovar Infantis, or S. enterica serovar Virchow (all with similar physicochemical and attachment abilities) in ratios of 0.428, 1, and 2.333 onto glass, stainless steel, Teflon, and polysulfone. Attached bacterial cells were recovered and counted. If the ratio of attached cells of each Salmonella serovar pair recovered was the same as the initial inoculum ratio, the attachment process was deemed stochastic. Experimental outcomes from the study were compared to those predicted by the extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory. Significant differences (P < 0.05) between the initial and the attached ratios for serovar pairs containing S. Sofia S1296a for all different ratios were apparent for all materials. For S. Sofia S1635-containing pairs, 7 out of 12 combinations of serovar pairs and materials had attachment ratios not significantly different (P > 0.05) from the initial ratio of 0.428. Five out of 12 and 10 out of 12 samples had attachment ratios not significantly different (P > 0.05) from the initial ratios of 1 and 2.333, respectively. These results demonstrate that bacterial attachment to different materials is likely to be nonstochastic only when the key physicochemical properties of the bacteria were significantly different (P < 0.05) from each other. XDLVO theory could successfully predict the attachment of some individual isolates to particular materials but could not be used to predict the likelihood of stochasticity in pairwise attachment experiments.

A quality by design approach to investigate the effect of mannitol and dicalcium phosphate qualities on roll compaction.

PubMed

Souihi, Nabil; Dumarey, Melanie; Wikström, Håkan; Tajarobi, Pirjo; Fransson, Magnus; Svensson, Olof; Josefson, Mats; Trygg, Johan

2013-04-15

Roll compaction is a continuous process for solid dosage form manufacturing increasingly popular within pharmaceutical industry. Although roll compaction has become an established technique for dry granulation, the influence of material properties is still not fully understood. In this study, a quality by design (QbD) approach was utilized, not only to understand the influence of different qualities of mannitol and dicalcium phosphate (DCP), but also to predict critical quality attributes of the drug product based solely on the material properties of that filler. By describing each filler quality in terms of several representative physical properties, orthogonal projections to latent structures (OPLS) was used to understand and predict how those properties affected drug product intermediates as well as critical quality attributes of the final drug product. These models were then validated by predicting product attributes for filler qualities not used in the model construction. The results of this study confirmed that the tensile strength reduction, known to affect plastic materials when roll compacted, is not prominent when using brittle materials. Some qualities of these fillers actually demonstrated improved compactability following roll compaction. While direct compression qualities are frequently used for roll compacted drug products because of their excellent flowability and good compaction properties, this study revealed that granules from these qualities were more poor flowing than the corresponding powder blends, which was not seen for granules from traditional qualities. The QbD approach used in this study could be extended beyond fillers. Thus any new compound/ingredient would first be characterized and then suitable formulation characteristics could be determined in silico, without running any additional experiments. Copyright © 2013 Elsevier B.V. All rights reserved.

Using machine learning to identify factors that govern amorphization of irradiated pyrochlores

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

Pilania, Ghanshyam; Whittle, Karl R.; Jiang, Chao

Structure–property relationships are a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, correlating radiation tolerance with fundamental structural features of a material enables materials discovery. Here, we use a machine learning model to examine the factors that govern amorphization resistance in the complex oxide pyrochlore (A 2B 2O 7) in a regime in which amorphization occurs as a consequence of defect accumulation. We examine the fidelity of predictions based on cation radii and electronegativities, the oxygen positional parameter, and the energetics of disordering and amorphizing the material.more » No one factor alone adequately predicts amorphization resistance. We find that when multiple families of pyrochlores (with different B cations) are considered, radii and electronegativities provide the best prediction, but when the machine learning model is restricted to only the B = Ti pyrochlores, the energetics of disordering and amorphization are critical factors. We discuss how these static quantities provide insight into an inherently kinetic property such as amorphization resistance at finite temperature. Lastly, this work provides new insight into the factors that govern the amorphization susceptibility and highlights the ability of machine learning approaches to generate that insight.« less

Using machine learning to identify factors that govern amorphization of irradiated pyrochlores

DOE PAGES

Pilania, Ghanshyam; Whittle, Karl R.; Jiang, Chao; ...

2017-02-10

Structure–property relationships are a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, correlating radiation tolerance with fundamental structural features of a material enables materials discovery. Here, we use a machine learning model to examine the factors that govern amorphization resistance in the complex oxide pyrochlore (A 2B 2O 7) in a regime in which amorphization occurs as a consequence of defect accumulation. We examine the fidelity of predictions based on cation radii and electronegativities, the oxygen positional parameter, and the energetics of disordering and amorphizing the material.more » No one factor alone adequately predicts amorphization resistance. We find that when multiple families of pyrochlores (with different B cations) are considered, radii and electronegativities provide the best prediction, but when the machine learning model is restricted to only the B = Ti pyrochlores, the energetics of disordering and amorphization are critical factors. We discuss how these static quantities provide insight into an inherently kinetic property such as amorphization resistance at finite temperature. Lastly, this work provides new insight into the factors that govern the amorphization susceptibility and highlights the ability of machine learning approaches to generate that insight.« less

The Eighth Industrial Fluids Properties Simulation Challenge

PubMed Central

Schultz, Nathan E.; Ahmad, Riaz; Brennan, John K.; Frankel, Kevin A.; Moore, Jonathan D.; Moore, Joshua D.; Mountain, Raymond D.; Ross, Richard B.; Thommes, Matthias; Shen, Vincent K.; Siderius, Daniel W.; Smith, Kenneth D.

2016-01-01

The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-109. Entrants were challenged to predict the adsorption in the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. The predictions were judged by comparison to a benchmark set of experimentally determined values. Overall good agreement and consistency were found between the predictions of most entrants. PMID:27840542

Nanoparticles and self-organisation: the emergence of hierarchical properties from the nanoparticle soup (i.e., the small is getting bigger). Concluding remarks for Faraday Discussion: Nanoparticle Synthesis and Assembly.

PubMed

Schiffrin, David J

2015-01-01

Some four years ago, one of the participants in this Discussion (Prof. Nicholas Kotov) predicted that: "within five years we shall see multiple examples of electronic, sensor, optical and other devices utilizing self-assembled superstructures" (N. A. Kotov, J. Mater. Chem., 2011, 21, 16673-16674). Although this prediction came partially to fruition, we have witnessed an unprecedented interest in the properties of materials at the nanoscale. The point highlighted by Kotov, however, was the importance of self-assembly of structures from well characterised building blocks to yield hierarchical structures, hopefully with predictable properties, a concept that is an everyday pursuit of synthetic chemists. This Discussion has brought together researchers from a wide range of disciplines, i.e., colloid science, modelling, nanoparticle synthesis and organisation, magnetic and optical materials, and new imaging methods, within the excellent traditional Faraday Discussion format, to discuss advances in areas relevant to the main theme of the meeting.

Microfabrication of hierarchical structures for engineered mechanical materials

NASA Astrophysics Data System (ADS)

Vera Canudas, Marc

Materials found in nature present, in some cases, unique properties from their constituents that are of great interest in engineered materials for applications ranging from structural materials for the construction of bridges, canals and buildings to the fabrication of new lightweight composites for airplane and automotive bodies, to protective thin film coatings, amongst other fields. Research in the growing field of biomimetic materials indicates that the micro-architectures present in natural materials are critical to their macroscopic mechanical properties. A better understanding of the effect that structure and hierarchy across scales have on the material properties will enable engineered materials with enhanced properties. At the moment, very few theoretical models predict mechanical properties of simple materials based on their microstructures. Moreover these models are based on observations from complex biological systems. One way to overcome this challenge is through the use of microfabrication techniques to design and fabricate simple materials, more appropriate for the study of hierarchical organizations and microstructured materials. Arrays of structures with controlled geometry and dimension can be designed and fabricated at different length scales, ranging from a few hundred nanometers to centimeters, in order to mimic similar systems found in nature. In this thesis, materials have been fabricated in order to gain fundamental insight into the complex hierarchical materials found in nature and to engineer novel materials with enhanced mechanical properties. The materials fabricated here were mechanically characterized and compared to simple mechanics models to describe their behavior with the goal of applying the knowledge acquired to the design and synthesis of future engineered materials with novel properties.

Graphene and its elemental analogue: A molecular dynamics view of fracture phenomenon

NASA Astrophysics Data System (ADS)

Rakib, Tawfiqur; Mojumder, Satyajit; Das, Sourav; Saha, Sourav; Motalab, Mohammad

2017-06-01

Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile materials to predict the fracture response of these materials. This study revealed the fracture response of graphene, hBN and silicene nanosheets under different tiny crack lengths by molecular dynamics (MD) simulations using LAMMPS. The useful strength of these two dimensional materials are determined by their fracture toughness. Our study shows a comparative analysis of mechanical properties among the elemental analogues of graphene and suggested that hBN can be a good substitute for graphene in terms of mechanical properties. We have also found that the pre-cracked sheets fail in brittle manner and their failure is governed by the strength of the atomic bonds at the crack tip. The MD prediction of fracture toughness shows significant difference with the fracture toughness determined by Griffth's theory of brittle failure which restricts the applicability of Griffith's criterion for these materials in case of nano-cracks. Moreover, the strengths measured in armchair and zigzag directions of nanosheets of these materials implied that the bonds in armchair direction have the stronger capability to resist crack propagation compared to zigzag direction.

Investigation of Effective Material Properties of Stony Meteorites

NASA Technical Reports Server (NTRS)

Agrawal, Parul; Carlozzi, Alex; Bryson, Kathryn

2016-01-01

To assess the threat posed by an asteroid entering Earth's atmosphere, one must predict if, when, and how it fragments during entry. A comprehensive understanding of the Asteroid material properties is needed to achieve this objective. At present, the meteorite material found on Earth are the only objects from an entering asteroid that can be used as representative material and be tested inside a laboratory setting. Therefore, unit cell models are developed to determine the effective material properties of stony meteorites and in turn deduce the properties of asteroids. The unit cell is representative volume that accounts for diverse minerals, porosity, and matrix composition inside a meteorite. The various classes under investigation includes H-class, L-class, and LL-class chondrites. The effective mechanical properties such as Young's Modulus and Poisson's Ratio of the unit cell are calculated by performing several hundreds of Monte-Carlo simulations. Terrestrial analogs such as Basalt and Gabbro are being used to validate the unit cell methodology.

Ablation and Thermal Response Property Model Validation for Phenolic Impregnated Carbon Ablator

NASA Technical Reports Server (NTRS)

Milos, F. S.; Chen, Y.-K.

2009-01-01

Phenolic Impregnated Carbon Ablator was the heatshield material for the Stardust probe and is also a candidate heatshield material for the Orion Crew Module. As part of the heatshield qualification for Orion, physical and thermal properties were measured for newly manufactured material, included emissivity, heat capacity, thermal conductivity, elemental composition, and thermal decomposition rates. Based on these properties, an ablation and thermal-response model was developed for temperatures up to 3500 K and pressures up to 100 kPa. The model includes orthotropic and pressure-dependent thermal conductivity. In this work, model validation is accomplished by comparison of predictions with data from many arcjet tests conducted over a range of stagnation heat flux and pressure from 107 Watts per square centimeter at 2.3 kPa to 1100 Watts per square centimeter at 84 kPa. Over the entire range of test conditions, model predictions compare well with measured recession, maximum surface temperatures, and in depth temperatures.

The stability of aluminium oxide monolayer and its interface with two-dimensional materials

NASA Astrophysics Data System (ADS)

Song, Ting Ting; Yang, Ming; Chai, Jian Wei; Callsen, Martin; Zhou, Jun; Yang, Tong; Zhang, Zheng; Pan, Ji Sheng; Chi, Dong Zhi; Feng, Yuan Ping; Wang, Shi Jie

2016-07-01

The miniaturization of future electronic devices requires the knowledge of interfacial properties between two-dimensional channel materials and high-κ dielectrics in the limit of one atomic layer thickness. In this report, by combining particle-swarm optimization method with first-principles calculations, we present a detailed study of structural, electronic, mechanical, and dielectric properties of Al2O3 monolayer. We predict that planar Al2O3 monolayer is globally stable with a direct band gap of 5.99 eV and thermal stability up to 1100 K. The stability of this high-κ oxide monolayer can be enhanced by substrates such as graphene, for which the interfacial interaction is found to be weak. The band offsets between the Al2O3 monolayer and graphene are large enough for electronic applications. Our results not only predict a stable high-κ oxide monolayer, but also improve the understanding of interfacial properties between a high-κ dielectric monolayer and two-dimensional material.

Machine learning for the structure–energy–property landscapes of molecular crystals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04665k

PubMed Central

Yang, Jack; Campbell, Joshua E.; Day, Graeme M.; Ceriotti, Michele

2017-01-01

Molecular crystals play an important role in several fields of science and technology. They frequently crystallize in different polymorphs with substantially different physical properties. To help guide the synthesis of candidate materials, atomic-scale modelling can be used to enumerate the stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Here we show how a recently-developed machine-learning (ML) framework can be used to achieve inexpensive and accurate predictions of the stability and properties of polymorphs, and a data-driven classification that is less biased and more flexible than typical heuristic rules. We discuss, as examples, the lattice energy and property landscapes of pentacene and two azapentacene isomers that are of interest as organic semiconductor materials. We show that we can estimate force field or DFT lattice energies with sub-kJ mol–1 accuracy, using only a few hundred reference configurations, and reduce by a factor of ten the computational effort needed to predict charge mobility in the crystal structures. The automatic structural classification of the polymorphs reveals a more detailed picture of molecular packing than that provided by conventional heuristics, and helps disentangle the role of hydrogen bonded and π-stacking interactions in determining molecular self-assembly. This observation demonstrates that ML is not just a black-box scheme to interpolate between reference calculations, but can also be used as a tool to gain intuitive insights into structure–property relations in molecular crystal engineering. PMID:29675175

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

NASA Astrophysics Data System (ADS)

Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

2017-08-01

Recent progress in materials informatics has opened up the possibility of a new approach to accessing properties of materials in which one assays the aggregate properties of a large set of materials within the same class in addition to a detailed investigation of each compound in that class. Here we present a large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4 f -hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4 f -hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4 f states and their interrelation with the measured Kondo energy in these compounds. The hybridization function has been analyzed for more than 350 data sets (being part of the IMS database) of cubic Ce compounds using electronic structure theory that relies on a full-potential approach. We demonstrate that the strength of the hybridization function, evaluated in this way, allows us to draw precise conclusions about the degree of localization of the 4 f states in these compounds. The theoretical results are entirely consistent with all experimental information, relevant to the degree of 4 f localization for all investigated materials. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. The calculated hybridization functions, together with the corresponding density of states, reproduce the expected exponential behavior of the observed Kondo temperatures and prove a consistent trend in real materials. This trend allows us to predict which systems may be correctly identified as Kondo systems. A strong anticorrelation between the size of the hybridization function and the volume of the systems has been observed. The information entropy for this set of systems is about 0.42. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends. This predictive power can be used to design new materials with desired properties. The applicability of this approach for other correlated electron systems is discussed.

Prediction of microwave absorption properties of tetrapod-needle zinc oxide whisker radar absorbing material without prior knowledge

NASA Astrophysics Data System (ADS)

Zhao, Yu-Chen; Wang, Jie; Liu, Jiang-Fan; Song, Zhong-Guo; Xi, Xiao-Li

2017-07-01

The radar absorbing material (RAM) containing a tetrapod-needle zinc oxide whisker (T-ZnOw) has been proved to have good efficiency of microwave absorption. However, the available theoretical models, which are intended to predict the microwave absorbing properties of such an interesting composite, still cannot work well without some prior knowledge, like the measured effective electromagnetic parameters of the prepared T-ZnOw composite. Hence, we propose a novel predictive method here to calculate the reflectivity of T-ZnOw RAM without prior knowledge. In this method, the absorbing ability of this kind of material is divided into three main aspects: the unstructured background, the conductive network, and the nanostructured particle. Then, the attenuation properties of these three parts are represented, respectively, by three different approaches: the equivalent spherical particle and the static strong fluctuation theory, the equivalent circuit model obtained from the complex impedance spectra technology, and the combination of four different microscopic electromagnetic responses. The operational calculation scheme can be obtained by integrating these three absorption effects into the existing theoretical attenuation model. The reasonable agreement between the theoretical and experimental data of a T-ZnON/SiO2 composite in the range of 8-14 GHz shows that the proposed scheme can predict the microwave absorption properties of the T-ZnOw RAM. Furthermore, a detailed analysis of these three mechanisms indicates that, on the one hand, the background plays a dominant role in determining the real part of the effective permittivity of the T-ZnOw composite while the network and the particle are the decisive factors of its material loss; on the other hand, an zero-phase impedance, i.e., a pure resistance, with appropriate resonance characteristic might be a rational physical description of the attenuation property of the conductive network, but it is difficult to realize such an impedance property by the traditional resistance and capacitance network. As a result, a series resonant circuit with a relatively low quality factor is introduced to approximate the material loss caused by the network. Finally, the different combinations of these three absorbing mechanisms are analyzed to further display their roles in the overall absorbing performance.

Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties

NASA Astrophysics Data System (ADS)

Gaultois, Michael W.; Oliynyk, Anton O.; Mar, Arthur; Sparks, Taylor D.; Mulholland, Gregory J.; Meredig, Bryce

2016-05-01

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. Carrete et al., Phys. Rev. X 4, 011019 (2014)], and experimental researchers generally do not directly use computation to drive their own synthesis efforts. To bridge this practical gap between experimental needs and computational tools, we report an open machine learning-based recommendation engine (http://thermoelectrics.citrination.com) for materials researchers that suggests promising new thermoelectric compositions based on pre-screening about 25 000 known materials and also evaluates the feasibility of user-designed compounds. We show this engine can identify interesting chemistries very different from known thermoelectrics. Specifically, we describe the experimental characterization of one example set of compounds derived from our engine, RE12Co5Bi (RE = Gd, Er), which exhibits surprising thermoelectric performance given its unprecedentedly high loading with metallic d and f block elements and warrants further investigation as a new thermoelectric material platform. We show that our engine predicts this family of materials to have low thermal and high electrical conductivities, but modest Seebeck coefficient, all of which are confirmed experimentally. We note that the engine also predicts materials that may simultaneously optimize all three properties entering into zT; we selected RE12Co5Bi for this study due to its interesting chemical composition and known facile synthesis.

Edge orientations of mechanically exfoliated anisotropic two-dimensional materials

NASA Astrophysics Data System (ADS)

Yang, Juntan; Wang, Yi; Li, Yinfeng; Gao, Huajian; Chai, Yang; Yao, Haimin

2018-03-01

Mechanical exfoliation is an approach widely applied to prepare high-quality two-dimensional (2D) materials for investigating their intrinsic physical properties. During mechanical exfoliation, in-plane cleavage results in new edges whose orientations play an important role in determining the properties of the as-exfoliated 2D materials especially those with high anisotropy. Here, we systematically investigate the factors affecting the edge orientation of 2D materials obtained by mechanical exfoliation. Our theoretical study manifests that the fractured direction during mechanical exfoliation is determined synergistically by the tearing direction and material anisotropy of fracture energy. For a specific 2D material, our theory enables us to predict the possible edge orientations of the exfoliated flakes as well as their occurring probabilities. The theoretical prediction is experimentally verified by examining the inter-edge angles of the exfoliated flakes of four typical 2D materials including graphene, MoS2, PtS2, and black phosphorus. This work not only sheds light on the mechanics of exfoliation of the 2D materials but also provides a new approach to deriving information of edge orientations of mechanically exfoliated 2D materials by data mining of their macroscopic geometric features.

Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Learning to apply models of materials while explaining their properties

NASA Astrophysics Data System (ADS)

Karpin, Tiia; Juuti, Kalle; Lavonen, Jari

2014-09-01

Background:Applying structural models is important to chemistry education at the upper secondary level, but it is considered one of the most difficult topics to learn. Purpose:This study analyses to what extent in designed lessons students learned to apply structural models in explaining the properties and behaviours of various materials. Sample:An experimental group is 27 Finnish upper secondary school students and control group included 18 students from the same school. Design and methods:In quasi-experimental setting, students were guided through predict, observe, explain activities in four practical work situations. It was intended that the structural models would encourage students to learn how to identify and apply appropriate models when predicting and explaining situations. The lessons, organised over a one-week period, began with a teacher's demonstration and continued with student experiments in which they described the properties and behaviours of six household products representing three different materials. Results:Most students in the experimental group learned to apply the models correctly, as demonstrated by post-test scores that were significantly higher than pre-test scores. The control group showed no significant difference between pre- and post-test scores. Conclusions:The findings indicate that the intervention where students engage in predict, observe, explain activities while several materials and models are confronted at the same time, had a positive effect on learning outcomes.

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.

Numerical simulations of mechanical properties of innovative pothole patching materials featuring high toughness, low viscosity nano-molecular resins

NASA Astrophysics Data System (ADS)

Yuan, K. Y.; Yuan, W.; Ju, J. W.; Yang, J. M.; Kao, W.; Carlson, L.

2012-04-01

As asphalt pavements age and deteriorate, recurring pothole repair failures and propagating alligator cracks in the asphalt pavements have become a serious issue to our daily life and resulted in high repairing costs for pavement and vehicles. To solve this urgent issue, pothole repair materials with superior durability and long service life are needed. In the present work, revolutionary pothole patching materials with high toughness, high fatigue resistance that are reinforced with nano-molecular resins have been developed to enhance their resistance to traffic loads and service life of repaired potholes. In particular, DCPD resin (dicyclopentadiene, C10H12) with a Rhuthinium-based catalyst is employed to develop controlled properties that are compatible with aggregates and asphalt binders. In this paper, a multi-level numerical micromechanics-based model is developed to predict the mechanical properties of these innovative nanomolecular resin reinforced pothole patching materials. Coarse aggregates in the finite element analysis are modeled as irregular shapes through image processing techniques and randomly-dispersed coated particles. The overall properties of asphalt mastic, which consists of fine aggregates, asphalt binder, cured DCPD and air voids are theoretically estimated by the homogenization technique of micromechanics. Numerical predictions are compared with suitably designed experimental laboratory results.

An integrated computational tool for precipitation simulation

NASA Astrophysics Data System (ADS)

Cao, W.; Zhang, F.; Chen, S.-L.; Zhang, C.; Chang, Y. A.

2011-07-01

Computer aided materials design is of increasing interest because the conventional approach solely relying on experimentation is no longer viable within the constraint of available resources. Modeling of microstructure and mechanical properties during precipitation plays a critical role in understanding the behavior of materials and thus accelerating the development of materials. Nevertheless, an integrated computational tool coupling reliable thermodynamic calculation, kinetic simulation, and property prediction of multi-component systems for industrial applications is rarely available. In this regard, we are developing a software package, PanPrecipitation, under the framework of integrated computational materials engineering to simulate precipitation kinetics. It is seamlessly integrated with the thermodynamic calculation engine, PanEngine, to obtain accurate thermodynamic properties and atomic mobility data necessary for precipitation simulation.

Thermoelastic analysis of solar cell arrays and their material properties

NASA Technical Reports Server (NTRS)

Salama, M. A.; Rowe, W. M.; Yasui, R. K.

1973-01-01

A thermoelastic stress analysis procedure is reported for predicting the thermally induced stresses and failures in silicon solar cell arrays. A prerequisite for the analysis is the characterization of the temperature-dependent thermal and mechanical properties of the solar cell materials. Extensive material property testing was carried out in the temperature range -200 to +200 C for the filter glass, P- and N-type silicon, interconnector metals, solder, and several candidate silicone rubber adhesives. The analysis procedure is applied to several solar cell array design configurations. Results of the analysis indicate the optimum design configuration, with respect to compatible materials, effect of the solder coating, and effect of the interconnector geometry. Good agreement was found between results of the analysis and the test program.

Nonlinear quasi-static finite element simulations predict in vitro strength of human proximal femora assessed in a dynamic sideways fall setup.

PubMed

Varga, Peter; Schwiedrzik, Jakob; Zysset, Philippe K; Fliri-Hofmann, Ladina; Widmer, Daniel; Gueorguiev, Boyko; Blauth, Michael; Windolf, Markus

2016-04-01

Osteoporotic proximal femur fractures are caused by low energy trauma, typically when falling on the hip from standing height. Finite element simulations, widely used to predict the fracture load of femora in fall, usually include neither mass-related inertial effects, nor the viscous part of bone׳s material behavior. The aim of this study was to elucidate if quasi-static non-linear homogenized finite element analyses can predict in vitro mechanical properties of proximal femora assessed in dynamic drop tower experiments. The case-specific numerical models of 13 femora predicted the strength (R(2)=0.84, SEE=540N, 16.2%), stiffness (R(2)=0.82, SEE=233N/mm, 18.0%) and fracture energy (R(2)=0.72, SEE=3.85J, 39.6%); and provided fair qualitative matches with the fracture patterns. The influence of material anisotropy was negligible for all predictions. These results suggest that quasi-static homogenized finite element analysis may be used to predict mechanical properties of proximal femora in the dynamic sideways fall situation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Material model measurements and predictions for a random pore poly(epsilon-caprolactone) scaffold.

PubMed

Quinn, T P; Oreskovic, T L; Landis, F A; Washburn, N R

2007-07-01

We investigated material models for a polymeric scaffold used for bone. The material was made by co-extruding poly(epsilon-caprolactone) (PCL), a biodegradable polyester, and poly(ethylene oxide) (PEO). The water soluble PEO was removed resulting in a porous scaffold. The stress-strain curve in compression was fit with a phenomenological model in hyperbolic form. This material model will be useful for designers for quasi-static analysis as it provides a simple form that can easily be used in finite element models. The ASTM D-1621 standard recommends using a secant modulus based on 10% strain. The resulting modulus has a smaller scatter in its value compared with the coefficients of the hyperbolic model, and it is therefore easier to compare differences in material processing and ensure quality of the scaffold. A prediction of the small-strain elastic modulus was constructed from images of the microstructure. Each pixel of the micrographs was represented with a brick finite element and assigned the Young's modulus of bulk PCL or a value of 0 for a pore. A compressive strain was imposed on the model and the resulting stresses were calculated. The elastic constants of the scaffold were then computed with Hooke's law for a linear-elastic isotropic material. The model was able to predict the small-strain elastic modulus measured in the experiments to within one standard deviation. Thus, by knowing the microstructure of the scaffold, its bulk properties can be predicted from the material properties of the constituents. Copyright 2006 Wiley Periodicals, Inc.

On the thermoelastic analysis of solar cell arrays and related material properties

NASA Technical Reports Server (NTRS)

Salama, M. A.; Bouquet, F. L.

1976-01-01

Accurate prediction of failure of solar cell arrays requires accuracy in the computation of thermally induced stresses. This was accomplished by using the finite element technique. Improved procedures for stress calculation were introduced together with failure criteria capable of describing a wide range of ductile and brittle material behavior. The stress distribution and associated failure mechanisms in the N-interconnect junction of two solar cell designs were then studied. In such stress and failure analysis, it is essential to know the thermomechanical properties of the materials involved. Measurements were made of properties of materials suitable for the design of lightweight arrays: microsheet-0211 glass material for the solar cell filter, and Kapton-H, Kapton F, Teflon, Tedlar, and Mica Ply PG-402 for lightweight substrates. The temperature-dependence of the thermal coefficient of expansion for these materials was determined together with other properties such as the elastic moduli, Poisson's ratio, and the stress-strain behavior up to failure.

Performance of a Light-Weight Ablative Thermal Protection Material for the Stardust Mission Sample Return Capsule

NASA Technical Reports Server (NTRS)

Covington, M. A.

2005-01-01

New tests and analyses are reported that were carried out to resolve testing uncertainties in the original development and qualification of a lightweight ablative material used for the Stardust spacecraft forebody heat shield. These additional arcjet tests and analyses confirmed the ablative and thermal performance of low density Phenolic Impregnated Carbon Ablator (PICA) material used for the Stardust design. Testing was done under conditions that simulate the peak convective heating conditions (1200 W/cm2 and 0.5 atm) expected during Earth entry of the Stardust Sample Return Capsule. Test data and predictions from an ablative material response computer code for the in-depth temperatures were compared to guide iterative adjustment of material thermophysical properties used in the code so that the measured and predicted temperatures agreed. The PICA recession rates and maximum internal temperatures were satisfactorily predicted by the computer code with the revised properties. Predicted recession rates were also in acceptable agreement with measured rates for heating conditions 37% greater than the nominal peak heating rate of 1200 W/sq cm. The measured in-depth temperature response data show consistent temperature rise deviations that may be caused by an undocumented endothermic process within the PICA material that is not accurately modeled by the computer code. Predictions of the Stardust heat shield performance based on the present evaluation provide evidence that the maximum adhesive bondline temperature will be much lower than the maximum allowable of 250 C and an earlier design prediction. The re-evaluation also suggests that even with a 25 percent increase in peak heating rates, the total recession of the heat shield would be a small fraction of the as-designed thickness. These results give confidence in the Stardust heat shield design and confirm the potential of PICA material for use in new planetary probe and sample return applications.

Stochastic Analysis and Design of Heterogeneous Microstructural Materials System

NASA Astrophysics Data System (ADS)

Xu, Hongyi

Advanced materials system refers to new materials that are comprised of multiple traditional constituents but complex microstructure morphologies, which lead to superior properties over the conventional materials. To accelerate the development of new advanced materials system, the objective of this dissertation is to develop a computational design framework and the associated techniques for design automation of microstructure materials systems, with an emphasis on addressing the uncertainties associated with the heterogeneity of microstructural materials. Five key research tasks are identified: design representation, design evaluation, design synthesis, material informatics and uncertainty quantification. Design representation of microstructure includes statistical characterization and stochastic reconstruction. This dissertation develops a new descriptor-based methodology, which characterizes 2D microstructures using descriptors of composition, dispersion and geometry. Statistics of 3D descriptors are predicted based on 2D information to enable 2D-to-3D reconstruction. An efficient sequential reconstruction algorithm is developed to reconstruct statistically equivalent random 3D digital microstructures. In design evaluation, a stochastic decomposition and reassembly strategy is developed to deal with the high computational costs and uncertainties induced by material heterogeneity. The properties of Representative Volume Elements (RVE) are predicted by stochastically reassembling SVE elements with stochastic properties into a coarse representation of the RVE. In design synthesis, a new descriptor-based design framework is developed, which integrates computational methods of microstructure characterization and reconstruction, sensitivity analysis, Design of Experiments (DOE), metamodeling and optimization the enable parametric optimization of the microstructure for achieving the desired material properties. Material informatics is studied to efficiently reduce the dimension of microstructure design space. This dissertation develops a machine learning-based methodology to identify the key microstructure descriptors that highly impact properties of interest. In uncertainty quantification, a comparative study on data-driven random process models is conducted to provide guidance for choosing the most accurate model in statistical uncertainty quantification. Two new goodness-of-fit metrics are developed to provide quantitative measurements of random process models' accuracy. The benefits of the proposed methods are demonstrated by the example of designing the microstructure of polymer nanocomposites. This dissertation provides material-generic, intelligent modeling/design methodologies and techniques to accelerate the process of analyzing and designing new microstructural materials system.

The effects of shot-peening residual stresses on the fracture and crack growth properties of D6AC steel

NASA Technical Reports Server (NTRS)

Elber, W.

1973-01-01

The fracture strength and cyclic crack-growth properties of surface-flawed, shot-peened D6AC steel plate were investigated. For short crack lengths (up to 1.5mm) simple linear elastic fracture mechanics - based only on applied loading - did not predict the fracture strengths. Also, Paris' Law for cyclic crack growth did not correlate the crack-growth behavior. To investigate the effect of shot-peening, additional fracture and crack-growth tests were performed on material which was precompressed to remove the residual stresses left by the shot-peening. Both tests and analysis show that the shot-peening residual stresses influence the fracture and crack-growth properties of the material. The analytical method of compensating for residual stresses and the fracture and cyclic crack-growth test results and predictions are presented.

Effects of shot-peening residual stresses on the fracture and crack-growth properties of D6AC steel

NASA Technical Reports Server (NTRS)

Elber, W.

1974-01-01

The fracture strength and cyclic crack-growth properties of surface-flawed, shot-peened D6AC steel plate were investigated. For short crack lengths (up to 1.5 mm) simple linear elastic fracture mechanics - based only on applied loading - did not predict the fracture strengths. Also, Paris' Law for cyclic crack growth did not correlate the crack-growth behavior. To investigate the effect of shot-peening, additional fracture and crack-growth tests were performed on material which was precompressed to remove the residual stresses left by the shot-peening. Both tests and analysis show that shot-peening residual stresses influence the fracture and crack-growth properties of the material. This report presents the analytical method of compensating for residual stresses and the fracture and cyclic crack-growth test results and predictions.

Predicting Material Performance in the Space Environment from Laboratory Test Data, Static Design Environments, and Space Weather Models

NASA Technical Reports Server (NTRS)

Minow, Josep I.; Edwards, David L.

2008-01-01

Qualifying materials for use in the space environment is typically accomplished with laboratory exposures to simulated UV/EUV, atomic oxygen, and charged particle radiation environments with in-situ or subsequent measurements of material properties of interest to the particular application. Choice of environment exposure levels are derived from static design environments intended to represent either mean or extreme conditions that are anticipated to be encountered during a mission. The real space environment however is quite variable. Predictions of the on orbit performance of a material qualified to laboratory environments can be done using information on 'space weather' variations in the real environment. This presentation will first review the variability of space environments of concern for material degradation and then demonstrate techniques for using test data to predict material performance in a variety of space environments from low Earth orbit to interplanetary space using historical measurements and space weather models.

A new approach for modeling composite materials

NASA Astrophysics Data System (ADS)

Alcaraz de la Osa, R.; Moreno, F.; Saiz, J. M.

2013-03-01

The increasing use of composite materials is due to their ability to tailor materials for special purposes, with applications evolving day by day. This is why predicting the properties of these systems from their constituents, or phases, has become so important. However, assigning macroscopical optical properties for these materials from the bulk properties of their constituents is not a straightforward task. In this research, we present a spectral analysis of three-dimensional random composite typical nanostructures using an Extension of the Discrete Dipole Approximation (E-DDA code), comparing different approaches and emphasizing the influences of optical properties of constituents and their concentration. In particular, we hypothesize a new approach that preserves the individual nature of the constituents introducing at the same time a variation in the optical properties of each discrete element that is driven by the surrounding medium. The results obtained with this new approach compare more favorably with the experiment than previous ones. We have also applied it to a non-conventional material composed of a metamaterial embedded in a dielectric matrix. Our version of the Discrete Dipole Approximation code, the EDDA code, has been formulated specifically to tackle this kind of problem, including materials with either magnetic and tensor properties.

Data-driven discovery of new Dirac semimetal materials

NASA Astrophysics Data System (ADS)

Yan, Qimin; Chen, Ru; Neaton, Jeffrey

In recent years, a significant amount of materials property data from high-throughput computations based on density functional theory (DFT) and the application of database technologies have enabled the rise of data-driven materials discovery. In this work, we initiate the extension of the data-driven materials discovery framework to the realm of topological semimetal materials and to accelerate the discovery of novel Dirac semimetals. We implement current available and develop new workflows to data-mine the Materials Project database for novel Dirac semimetals with desirable band structures and symmetry protected topological properties. This data-driven effort relies on the successful development of several automatic data generation and analysis tools, including a workflow for the automatic identification of topological invariants and pattern recognition techniques to find specific features in a massive number of computed band structures. Utilizing this approach, we successfully identified more than 15 novel Dirac point and Dirac nodal line systems that have not been theoretically predicted or experimentally identified. This work is supported by the Materials Project Predictive Modeling Center through the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231.

Predicted phototoxicities of carbon nano-material by quantum mechanical calculations.

EPA Science Inventory

The basis of this research is obtaining the best quantum mechanical structure of carbon nanomaterials and is fundamental in determining their other properties. Therefore, their predictive phototoxicity is directly related to the materials’ structure. The results of this project w...

Investigation of test methods, material properties and processes for solar cell encapsulants

NASA Technical Reports Server (NTRS)

Willis, P. B.; Baum, B.

1977-01-01

The potentially useful encapsulating materials for Task 3 of the Low-Cost Silicon Solar Array project were studied to identify, evaluate, and recommend encapsulant materials and processes for the production of cost-effective, long-life solar cell modules. Materials for study were chosen on the basis of existing knowledge of generic chemical types having high resistance to environmental weathering. The materials varied from rubbers to thermoplastics and presented a broad range of mechanical properties and processing requirements. Basic physical and optical properties were measured on the polymers and were redetermined after exposure to indoor artificial accelerated aging conditions covering four time periods. Strengths and weaknesses of the various materials were revealed and data was accumulated for the development of predictive methodologies. To date, silicone rubbers, fluorocarbons, and acrylic polymers appear to have the most promising combination of characteristics. The fluorocarbons may be used only as films, however, because of their high cost.

Evaluating structure selection in the hydrothermal growth of FeS 2 pyrite and marcasite

DOE PAGES

Kitchaev, Daniil A.; Ceder, Gerbrand

2016-12-14

While the ab initio prediction of the properties of solids and their optimization towards new proposed materials is becoming established, little predictive theory exists as to which metastable materials can be made and how, impeding their experimental realization. Here we propose a quasi-thermodynamic framework for predicting the hydrothermal synthetic accessibility of metastable materials and apply this model to understanding the phase selection between the pyrite and marcasite polymorphs of FeS 2. We demonstrate that phase selection in this system can be explained by the surface stability of the two phases as a function of ambient pH within nano-size regimes relevantmore » to nucleation. This result suggests that a first-principles understanding of nano-size phase stability in realistic synthesis environments can serve to explain or predict the synthetic accessibility of structural polymorphs, providing a guideline to experimental synthesis via efficient computational materials design.« less

PNNL Technical Support to The Implementation of EMTA and EMTA-NLA Models in Autodesk® Moldflow® Packages

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

Nguyen, Ba Nghiep; Wang, Jin

2012-12-01

Under the Predictive Engineering effort, PNNL developed linear and nonlinear property prediction models for long-fiber thermoplastics (LFTs). These models were implemented in PNNL’s EMTA and EMTA-NLA codes. While EMTA is a standalone software for the computation of the composites thermoelastic properties, EMTA-NLA presents a series of nonlinear models implemented in ABAQUS® via user subroutines for structural analyses. In all these models, it is assumed that the fibers are linear elastic while the matrix material can exhibit a linear or typical nonlinear behavior depending on the loading prescribed to the composite. The key idea is to model the constitutive behavior ofmore » the matrix material and then to use an Eshelby-Mori-Tanaka approach (EMTA) combined with numerical techniques for fiber length and orientation distributions to determine the behavior of the as-formed composite. The basic property prediction models of EMTA and EMTA-NLA have been subject for implementation in the Autodesk® Moldflow® software packages. These models are the elastic stiffness model accounting for fiber length and orientation distributions, the fiber/matrix interface debonding model, and the elastic-plastic models. The PNNL elastic-plastic models for LFTs describes the composite nonlinear stress-strain response up to failure by an elastic-plastic formulation associated with either a micromechanical criterion to predict failure or a continuum damage mechanics formulation coupling damage to plasticity. All the models account for fiber length and orientation distributions as well as fiber/matrix debonding that can occur at any stage of loading. In an effort to transfer the technologies developed under the Predictive Engineering project to the American automotive and plastics industries, PNNL has obtained the approval of the DOE Office of Vehicle Technologies to provide Autodesk, Inc. with the technical support for the implementation of the basic property prediction models of EMTA and EMTA-NLA in the Autodesk® Moldflow® packages. This report summarizes the recent results from Autodesk Simulation Moldlow Insight (ASMI) analyses using the EMTA models and EMTA-NLA/ABAQUS® analyses for further assessment of the EMTA-NLA models to support their implementation in Autodesk Moldflow Structural Alliance (AMSA). PNNL’s technical support to Autodesk, Inc. included (i) providing the theoretical property prediction models as described in published journal articles and reports, (ii) providing explanations of these models and computational procedure, (iii) providing the necessary LFT data for process simulations and property predictions, and (iv) performing ABAQUS/EMTA-NLA analyses to further assess and illustrate the models for selected LFT materials.« less

Collaborative Research and Development Delivery. Order 0041: Models for the Prediction of Interfacial Properties

DTIC Science & Technology

2006-08-01

and analytical techniques. Materials with larger grains, such as gamma titanium aluminide , can be instrumented with strain gages on each grain...scale. Materials such as Ti-15-Al-33Nb(at.%) have a significantly smaller microstructure than gamma titanium aluminide , therefore strain gages can...contact fatigue problems that arise at the blade -disk interface in aircraft engines. The stress fields can be used to predict the performance of

Physicochemical properties affect the synthesis, controlled delivery, degradation and pharmacokinetics of inorganic nanoporous materials.

PubMed

Yazdi, Iman K; Ziemys, Arturas; Evangelopoulos, Michael; Martinez, Jonathan O; Kojic, Milos; Tasciotti, Ennio

2015-10-01

Controlling size, shape and uniformity of porous constructs remains a major focus of the development of porous materials. Over the past two decades, we have seen significant developments in the fabrication of new, porous-ordered structures using a wide range of materials, resulting in properties well beyond their traditional use. Porous materials have been considered appealing, due to attractive properties such as pore size length, morphology and surface chemistry. Furthermore, their utilization within the life sciences and medicine has resulted in significant developments in pharmaceutics and medical diagnosis. This article focuses on various classes of porous materials, providing an overview of principle concepts with regard to design and fabrication, surface chemistry and loading and release kinetics. Furthermore, predictions from a multiscale mathematical model revealed the role pore length and diameter could have on payload release kinetics.

Micromechanical analysis of a hybrid composite—effect of boron carbide particles on the elastic properties of basalt fiber reinforced polymer composite

NASA Astrophysics Data System (ADS)

Krishna Golla, Sai; Prasanthi, P.

2016-11-01

A fiber reinforced polymer (FRP) composite is an important material for structural application. The diversified application of FRP composites has become the center of attention for interdisciplinary research. However, improvements in the mechanical properties of this class of materials are still under research for different applications. The reinforcement of inorganic particles in a composite improves its structural properties due to their high stiffness. The present research work is focused on the prediction of the mechanical properties of the hybrid composites where continuous fibers are reinforced in a micro boron carbide particle mixed polypropylene matrix. The effectiveness of the addition of 30 wt. % of boron carbide (B4C) particle contributions regarding the longitudinal and transverse properties of the basalt fiber reinforced polymer composite at various fiber volume fractions is examined by finite element analysis (FEA). The experimental approach is the best way to determine the properties of the composite but it is expensive and time-consuming. Therefore, the finite element method (FEM) and analytical methods are the viable methods for the determination of the composite properties. The FEM results were obtained by adopting a micromechanics approach with the support of FEM. Assuming a uniform distribution of reinforcement and considering one unit-cell of the whole array, the properties of the composite materials are determined. The predicted elastic properties from FEA are compared with the analytical results. The results suggest that B4C particles are a good reinforcement for the enhancement of the transverse properties of basalt fiber reinforced polypropylene.

Theoretical prediction of Grüneisen parameter for SiO{sub 2}.TiO{sub 2} bulk metallic glasses

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

Singh, Chandra K.; Pandey, Brijesh K., E-mail: bkpmmmec11@gmail.com; Pandey, Anjani K.

2016-05-23

The Grüneisen parameter (γ) is very important to decide the limitations for the prediction of thermoelastic properties of bulk metallic glasses. It can be defined in terms of microscopic and macroscopic parameters of the material in which former is based on vibrational frequencies of atoms in the material while later is closely related to its thermodynamic properties. Different formulation and equation of states are used by the pioneer researchers of this field to predict the true sense of Gruneisen parameter for BMG but for SiO{sub 2}.TiO{sub 2} very few and insufficient information is available till now. In the present workmore » we have tested the validity of two different isothermal EOS viz. Poirrior-Tarantola EOS and Usual-Tait EOS to predict the true value of Gruneisen parameter for SiO{sub 2}.TiO{sub 2} as a function of compression. Using different thermodynamic limitations related to the material constraints and analyzing obtained result it is concluded that the Poirrior-Tarantola EOS gives better numeric values of Grüneisen parameter (γ) for SiO{sub 2}.TiO{sub 2} BMG.« less

Methods for Evaluating Flammability Characteristics of Shipboard Materials

DTIC Science & Technology

1994-02-28

E 23 • smoke optical properties; and • (toxic) gas production rates. In general, the prediction of these full-scale burning characteristics requires ...Method. The ASTM Room/Corner Test Method can be used to calculate the heat release rate of a material based upon oxygen depletion calorimetry. As can be...Clearly, more validation is required for the theoretical calculations . All are consistent in the use of calorimeter and UFT-type property data, all show

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.

Shock-loading response of advanced materials

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

Gray, G.T. III

1993-08-01

Advanced materials, such as composites (metal, ceramic, or polymer-matrix), intermetallics, foams (metallic or polymeric-based), laminated materials, and nanostructured materials are receiving increasing attention because their properties can be custom tailored specific applications. The high-rate/impact response of advanced materials is relevant to a broad range of service environments such as the crashworthiness of civilian/military vehicles, foreign-object-damage in aerospace, and light-weight armor. Increased utilization of these material classes under dynamic loading conditions requires an understanding of the relationship between high-rate/shock-wave response as a function of microstructure if we are to develop models to predict material behavior. In this paper the issues relevantmore » to defect generation, storage, and the underlying physical basis needed in predictive models for several advanced materials will be reviewed.« less

Influence of the power law index on the fiber breakage during injection molding by numerical simulations

NASA Astrophysics Data System (ADS)

Desplentere, Frederik; Six, Wim; Bonte, Hilde; Debrabandere, Eric

2013-04-01

In predictive engineering for polymer processes, the proper prediction of material microstructure from known processing conditions and constituent material properties is a critical step forward properly predicting bulk properties in the finished composite. Operating within the context of long-fiber thermoplastics (LFT, length > 15mm) this investigation concentrates on the influence of the power law index on the final fiber length distribution within the injection molded part. To realize this, the Autodesk Simulation Moldflow Insight Scandium 2013 software has been used. In this software, a fiber breakage algorithm is available from this release on. Using virtual material data with realistic viscosity levels allows to separate the influence of the power law index on the fiber breakage from the other material and process parameters. Applying standard settings for the fiber breakage parameters results in an obvious influence on the fiber length distribution through the thickness of the part and also as function of position in the part. Finally, the influence of the shear rate constant within the fiber breakage model has been investigated illustrating the possibility to fit the virtual fiber length distribution to the possible experimentally available data.

Yield and failure criteria for composite materials under static and dynamic loading

DOE PAGES

Daniel, Isaac M.

2015-12-23

To facilitate and accelerate the process of introducing, evaluating and adopting of new material systems, it is important to develop/establish comprehensive and effective procedures of characterization, modeling and failure prediction of structural laminates based on the properties of the constituent materials, e. g., fibers, matrix, and the single ply or lamina. A new failure theory, the Northwestern (NU-Daniel) theory, has been proposed for predicting lamina yielding and failure under multi-axial states of stress including strain rate effects. It is primarily applicable to matrix-dominated interfiber/interlaminar failures. It is based on micromechanical failure mechanisms but is expressed in terms of easily measuredmore » macroscopic lamina stiffness and strength properties. It is presented in the form of a master failure envelope incorporating strain rate effects. The theory was further adapted and extended to the prediction of in situ first ply yielding and failure (FPY and FPF) and progressive failure of multi-directional laminates under static and dynamic loadings. The significance of this theory is that it allows for rapid screening of new composite materials without very extensive testing and offers easily implemented design tools.« less

Machine learning properties of materials and molecules with entropy-regularized kernels

NASA Astrophysics Data System (ADS)

Ceriotti, Michele; Bartók, Albert; CsáNyi, GáBor; de, Sandip

Application of machine-learning methods to physics, chemistry and materials science is gaining traction as a strategy to obtain accurate predictions of the properties of matter at a fraction of the typical cost of quantum mechanical electronic structure calculations. In this endeavor, one can leverage general-purpose frameworks for supervised-learning. It is however very important that the input data - for instance the positions of atoms in a molecule or solid - is processed into a form that reflects all the underlying physical symmetries of the problem, and that possesses the regularity properties that are required by machine-learning algorithms. Here we introduce a general strategy to build a representation of this kind. We will start from existing approaches to compare local environments (basically, groups of atoms), and combine them using techniques borrowed from optimal transport theory, discussing the relation between this idea and additive energy decompositions. We will present a few examples demonstrating the potential of this approach as a tool to predict molecular and materials' properties with an accuracy on par with state-of-the-art electronic structure methods. MARVEL NCCR (Swiss National Science Foundation) and ERC StG HBMAP (European Research Council, G.A. 677013).

Behaviour study of thick laminated composites: Experimentation and finite element analyses

NASA Astrophysics Data System (ADS)

Duchaine, Francois

In today's industries, it is common practice to utilize composite materials in very large and thick structures like bridge decks, high pressure vessels, wind turbine blades and aircraft parts to mention a few. Composite materials are highly favoured due to their physical characteristics: low weight, low cost, adaptable mechanical properties, high specific strength and stiffness. The use of composite materials for large structures has however raised several concerns in the prediction of the behaviour of thick laminated composite parts. A lack of knowledge and experience in the use of composite materials during the design, sizing and manufacturing of thick composite parts can lead to catastrophic events. In this thesis, it was supposed that the elastic material properties may vary with the laminate thickness. In order to measure the influence of the thickness on nine orthotropic elastic material properties (E1, E2, E3, nu12, nu 13, nu23, G12, G13 and G23), three categories of thickness have been defined using a comparison between the classical lamination theory (CLT), different beam theories and a numerical 3D solid finite element analysis (FEA) model. The defined categories are: thin laminates for thicknesses below 6 mm (0.236"), moderately thick laminates for thicknesses up to 16 mm (0.630") and thick laminates for thicknesses above 16 mm (0.630"). For three different thicknesses (thin -- 1.5 mm, moderately thick -- 10 mm and thick -- 20 mm), the influence of the thickness on the orthotropic elastic material properties of unidirectional (UD) fibreglass/epoxy laminates has been measured. A torsion test on rectangular bar is also proposed to measure the influence of the thickness on G13 and G23. The nine elastic material properties, in function of the thickness, have been used in CLT and 3D solid FEA model in order to predict the axial Young's modulus and Poisson's ratios of cross-ply and quasi-isotropic laminates. Experimental results have also been obtained for those laminates. The analysis of test results with CLT and FEA showed that the variation of elastic material properties with the thickness is not significant for in-plane problems. On the other hand, a substantial influence has been highlighted on UD elastic material properties driven by the matrix like E 2, E3, nu13 and G12. .

Magnetic properties measurement of soft magnetic composite material (SOMALOY 700) by using 3-D tester

NASA Astrophysics Data System (ADS)

Asari, Ashraf; Guo, Youguang; Zhu, Jianguo

2017-08-01

Core losses of rotating electrical machine can be predicted by identifying the magnetic properties of the magnetic material. The magnetic properties should be properly measured since there are some variations of vector flux density in the rotating machine. In this paper, the SOMALOY 700 material has been measured under x, y and z- axes flux density penetration by using the 3-D tester. The calibrated sensing coils are used in detecting the flux densities which have been generated by the Labview software. The measured sensing voltages are used in obtaining the magnetic properties of the sample such as magnetic flux density B, magnetic field strength H, hysteresis loop which can be used to calculate the total core loss of the sample. The results of the measurement are analyzed by using the Mathcad software before being compared to another material.

Computational predictions of zinc oxide hollow structures

NASA Astrophysics Data System (ADS)

Tuoc, Vu Ngoc; Huan, Tran Doan; Thao, Nguyen Thi

2018-03-01

Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.

Using FT-IR Spectroscopy to Elucidate the Structures of Ablative Polymers

NASA Technical Reports Server (NTRS)

Fan, Wendy

2011-01-01

The composition and structure of an ablative polymer has a multifaceted influence on its thermal, mechanical and ablative properties. Understanding the molecular level information is critical to the optimization of material performance because it helps to establish correlations with the macroscopic properties of the material, the so-called structure-property relationship. Moreover, accurate information of molecular structures is also essential to predict the thermal decomposition pathways as well as to identify decomposition species that are fundamentally important to modeling work. In this presentation, I will describe the use of infrared transmission spectroscopy (FT-IR) as a convenient tool to aid the discovery and development of thermal protection system materials.

Physical optics for oven-plate scattering prediction

NASA Technical Reports Server (NTRS)

Baldauf, J.; Lambert, K.

1991-01-01

An oven assembly design is described, which will be used to determine the effects of temperature on the electrical properties of materials which are used as coatings for metal plates. Experimentally, these plates will be heated to a very high temperature in the oven assembly, and measured using a microwave reflectance measurement system developed for the NASA Lewis Research Center, Near-Field Facility. One unknown in this measurement is the effect that the oven assembly will have on the reflectance properties of the plate. Since the oven will be much larger than the plate, the effect could potentially be significant as the size of the plate becomes smaller. Therefore, it is necessary to predict the effect of the oven on the measurement of the plate. A method for predicting the oven effect is described, and the theoretical oven effect is compared to experimental results of the oven material. The computer code which is used to predict the oven effect is also described.

Characterizing the temperature dependence of electronic packaging-material properties

NASA Astrophysics Data System (ADS)

Fu, Chia-Yu; Ume, Charles

1995-06-01

A computer-controlled, temperature-dependent material characterization system has been developed for thermal deformation analysis in electronic packaging applications, especially for printed wiring assembly warpage study. For fiberglass-reinforced epoxy (FR-4 type) material, the Young's moduli decrease to as low as 20-30% of the room-temperature values, while the shear moduli decrease to as low as 60-70% of the room-temperature values. The electrical resistance strain gage technique was used in this research. The test results produced overestimated values in property measurements, and this was shown in a case study. A noncontact strau]n measurement technique (laser extensometer) is now being used to measure these properties. Discrepancies of finite-element warpage predictions using different property values increase as the temperature increases from the stress-free temperature.

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).

3D Microstructures for Materials and Damage Models

DOE PAGES

Livescu, Veronica; Bronkhorst, Curt Allan; Vander Wiel, Scott Alan

2017-02-01

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitudemore » of loading states.« less

Concepts for smart nanocomposite materials

NASA Astrophysics Data System (ADS)

Pammi, SriLaxmi; Brown, Courtney; Datta, Saurabh; Kirikera, Goutham R.; Schulz, Mark J.

2003-10-01

This paper explores concepts for new smart materials that have extraordinary properties based on nanotechnology. Carbon and boron nitride nanotubes in theory can be used to manufacture fibers that have piezoelectric, pyroelectric, piezoresistive, and electrochemical field properties. Smart nanocomposites designed using these fibers will sense and respond to elastic, thermal, and chemical fields in a positive human-like way to improve the performance of structures, devices, and possibly humans. Remarkable strength, morphing, cooling, energy harvesting, strain and temperature sensing, chemical sensing and filtering, and high natural frequencies and damping will be the properties of these new materials. Synthesis of these unique atomically precise nanotubes, fibers, and nanocomposites is at present challenging and expensive, however, there is the possibility that we can synthesize the strongest and lightest actuators and most efficient sensors man has ever made. A particular advantage of nanotube transducers is their very high load bearing capability. Carbon nanotube electrochemical actuators have a predicted energy density at low frequencies that is thirty times greater than typical piezoceramic materials while boron nitride nanotubes are insulators and can operate at high temperatures, but they have a predicted piezoelectric induced stress constant that is about twenty times smaller than piezoceramic materials. Carbon nanotube fibers and composites exhibit a change in electrical conductivity due to strain that can be used for sensing. Some concepts for nanocomposite material sensors are presented and initial efforts to fabricate carbon nanocomposite load sensors are discussed.

Micro-mechanics modelling of smart materials

NASA Astrophysics Data System (ADS)

Shah, Syed Asim Ali

Metal Matrix ceramic-reinforced composites are rapidly becoming strong candidates as structural materials for many high temperature and engineering applications. Metal matrix composites (MMC) combine the ductile properties of the matrix with a brittle phase of the reinforcement, leading to high stiffness and strength with a reduction in structural weight. The main objective of using a metal matrix composite system is to increase service temperature or improve specific mechanical properties of structural components by replacing existing super alloys.The purpose of the study is to investigate, develop and implement second phase reinforcement alloy strengthening empirical model with SiCp reinforced A359 aluminium alloy composites on the particle-matrix interface and the overall mechanical properties of the material.To predict the interfacial fracture strength of aluminium, in the presence of silicon segregation, an empirical model has been modified. This model considers the interfacial energy caused by segregation of impurities at the interface and uses Griffith crack type arguments to predict the formation energies of impurities at the interface. Based on this, model simulations were conducted at nano scale specifically at the interface and the interfacial strengthening behaviour of reinforced aluminium alloy system was expressed in terms of elastic modulus.The numerical model shows success in making prediction possible of trends in relation to segregation and interfacial fracture strength behaviour in SiC particle-reinforced aluminium matrix composites. The simulation models using various micro scale modelling techniques to the aluminum alloy matrix composite, strengthenedwith varying amounts of silicon carbide particulate were done to predict the material state at critical points with properties of Al-SiC which had been heat treated.In this study an algorithm is developed to model a hard ceramic particle in a soft matrix with a clear distinct interface and a strain based relationship has been proposed for the strengthening behaviour of the MMC at the interface rather than stress based, by successfully completing the numerical modelling of particulate reinforced metal matrix composites.

Characterization Of Environmentally Relevant Chemical And Physical Properties Of Silver Nano-Particles

EPA Science Inventory

Understanding and predicting the fate and transport of nano-materials in the environment requires a detailed characterization of the chemical and physical properties that control fate and transport. In the current study, we have evaluated the surface charge, aggregation potentia...

High-temperature Tensile Properties and Creep Life Assessment of 25Cr35NiNb Micro-alloyed Steel

NASA Astrophysics Data System (ADS)

Ghatak, Amitava; Robi, P. S.

2016-05-01

Reformer tubes in petrochemical industries are exposed to high temperatures and gas pressure for prolonged period. Exposure of these tubes at severe operating conditions results in change in the microstructure and degradation of mechanical properties which may lead to premature failure. The present work highlights the high-temperature tensile properties and remaining creep life prediction using Larson-Miller parametric technique of service exposed 25Cr35NiNb micro-alloyed reformer tube. Young's modulus, yield strength, and ultimate tensile strength of the steel are lower than the virgin material and decreases with the increase in temperature. Ductility continuously increases with the increase in temperature up to 1000 °C. Strain hardening exponent increases up to 600 °C, beyond which it starts decreasing. The tensile properties are discussed with reference to microstructure and fractographs. Based on Larson-Miller technique, a creep life of at least 8.3 years is predicted for the service exposed material at 800 °C and 5 MPa.

Ground penetrating radar antenna system analysis for prediction of earth material properties

USGS Publications Warehouse

Oden, C.P.; Wright, D.L.; Powers, M.H.; Olhoeft, G.

2005-01-01

The electrical properties of the ground directly beneath a ground penetrating radar (GPR) antenna very close to the earth's surface (ground-coupled) must be known in order to predict the antenna response. In order to investigate changing antenna response with varying ground properties, a series of finite difference time domain (FDTD) simulations were made for a bi-static (fixed horizontal offset between transmitting and receiving antennas) antenna array over a homogeneous ground. We examine the viability of using an inversion algorithm based on the simulated received waveforms to estimate the material properties of the earth near the antennas. Our analysis shows that, for a constant antenna height above the earth, the amplitude of certain frequencies in the received signal can be used to invert for the permittivity and conductivity of the ground. Once the antenna response is known, then the wave field near the antenna can be determined and sharper images of the subsurface near the antenna can be made. ?? 2005 IEEE.

Mechanical and thermal stability of graphene and graphene-based materials

NASA Astrophysics Data System (ADS)

Galashev, A. E.; Rakhmanova, O. R.

2014-10-01

Graphene has rapidly become one of the most popular materials for technological applications and a test material for new condensed matter ideas. This paper reviews the mechanical properties of graphene and effects related to them that have recently been discovered experimentally or predicted theoretically or by simulation. The topics discussed are of key importance for graphene's use in integrated electronics, thermal materials, and electromechanical devices and include the following: graphene transformation into other sp^2 hybridization forms; stability to stretching and compression; ion-beam-induced structural modifications; how defects and graphene edges affect the electronic properties and thermal stability of graphene and related composites.

New Approach to Synthesis of Powder and Composite Materials by Electron Beam. Part 1. Technological Features of the Process

NASA Astrophysics Data System (ADS)

Rudskoy, A. I.; Kondrat'ev, S. Yu.; Sokolov, Yu. A.

2016-05-01

Possibilities of electron beam synthesis of structural and tool composite materials are considered. It is shown that a novel process involving mathematical modeling of each individual operation makes it possible to create materials with programmable structure and predictable properties from granules of various specified chemical compositions and sizes.

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

Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk; Martinez, Todd J.; Alavi, Ali

This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.

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

Mehrez, Loujaine; Ghanem, Roger; Aitharaju, Venkat

Design of non-crimp fabric (NCF) composites entails major challenges pertaining to (1) the complex fine-scale morphology of the constituents, (2) the manufacturing-produced inconsistency of this morphology spatially, and thus (3) the ability to build reliable, robust, and efficient computational surrogate models to account for this complex nature. Traditional approaches to construct computational surrogate models have been to average over the fluctuations of the material properties at different scale lengths. This fails to account for the fine-scale features and fluctuations in morphology, material properties of the constituents, as well as fine-scale phenomena such as damage and cracks. In addition, it failsmore » to accurately predict the scatter in macroscopic properties, which is vital to the design process and behavior prediction. In this work, funded in part by the Department of Energy, we present an approach for addressing these challenges by relying on polynomial chaos representations of both input parameters and material properties at different scales. Moreover, we emphasize the efficiency and robustness of integrating the polynomial chaos expansion with multiscale tools to perform multiscale assimilation, characterization, propagation, and prediction, all of which are necessary to construct the data-driven surrogate models required to design under the uncertainty of composites. These data-driven constructions provide an accurate map from parameters (and their uncertainties) at all scales and the system-level behavior relevant for design. While this perspective is quite general and applicable to all multiscale systems, NCF composites present a particular hierarchy of scales that permits the efficient implementation of these concepts.« less

Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

PubMed

Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

2016-01-21

The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

Effect of roll compaction on granule size distribution of microcrystalline cellulose–mannitol mixtures: computational intelligence modeling and parametric analysis

PubMed Central

Kazemi, Pezhman; Khalid, Mohammad Hassan; Pérez Gago, Ana; Kleinebudde, Peter; Jachowicz, Renata; Szlęk, Jakub; Mendyk, Aleksander

2017-01-01

Dry granulation using roll compaction is a typical unit operation for producing solid dosage forms in the pharmaceutical industry. Dry granulation is commonly used if the powder mixture is sensitive to heat and moisture and has poor flow properties. The output of roll compaction is compacted ribbons that exhibit different properties based on the adjusted process parameters. These ribbons are then milled into granules and finally compressed into tablets. The properties of the ribbons directly affect the granule size distribution (GSD) and the quality of final products; thus, it is imperative to study the effect of roll compaction process parameters on GSD. The understanding of how the roll compactor process parameters and material properties interact with each other will allow accurate control of the process, leading to the implementation of quality by design practices. Computational intelligence (CI) methods have a great potential for being used within the scope of quality by design approach. The main objective of this study was to show how the computational intelligence techniques can be useful to predict the GSD by using different process conditions of roll compaction and material properties. Different techniques such as multiple linear regression, artificial neural networks, random forest, Cubist and k-nearest neighbors algorithm assisted by sevenfold cross-validation were used to present generalized models for the prediction of GSD based on roll compaction process setting and material properties. The normalized root-mean-squared error and the coefficient of determination (R2) were used for model assessment. The best fit was obtained by Cubist model (normalized root-mean-squared error =3.22%, R2=0.95). Based on the results, it was confirmed that the material properties (true density) followed by compaction force have the most significant effect on GSD. PMID:28176905

Effect of roll compaction on granule size distribution of microcrystalline cellulose-mannitol mixtures: computational intelligence modeling and parametric analysis.

PubMed

Kazemi, Pezhman; Khalid, Mohammad Hassan; Pérez Gago, Ana; Kleinebudde, Peter; Jachowicz, Renata; Szlęk, Jakub; Mendyk, Aleksander

2017-01-01

Dry granulation using roll compaction is a typical unit operation for producing solid dosage forms in the pharmaceutical industry. Dry granulation is commonly used if the powder mixture is sensitive to heat and moisture and has poor flow properties. The output of roll compaction is compacted ribbons that exhibit different properties based on the adjusted process parameters. These ribbons are then milled into granules and finally compressed into tablets. The properties of the ribbons directly affect the granule size distribution (GSD) and the quality of final products; thus, it is imperative to study the effect of roll compaction process parameters on GSD. The understanding of how the roll compactor process parameters and material properties interact with each other will allow accurate control of the process, leading to the implementation of quality by design practices. Computational intelligence (CI) methods have a great potential for being used within the scope of quality by design approach. The main objective of this study was to show how the computational intelligence techniques can be useful to predict the GSD by using different process conditions of roll compaction and material properties. Different techniques such as multiple linear regression, artificial neural networks, random forest, Cubist and k-nearest neighbors algorithm assisted by sevenfold cross-validation were used to present generalized models for the prediction of GSD based on roll compaction process setting and material properties. The normalized root-mean-squared error and the coefficient of determination ( R 2 ) were used for model assessment. The best fit was obtained by Cubist model (normalized root-mean-squared error =3.22%, R 2 =0.95). Based on the results, it was confirmed that the material properties (true density) followed by compaction force have the most significant effect on GSD.

Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes.

PubMed

Vasylenko, Andrij; Marks, Samuel; Wynn, Jamie M; Medeiros, Paulo V C; Ramasse, Quentin M; Morris, Andrew J; Sloan, Jeremy; Quigley, David

2018-05-25

Nanostructuring, e. g., reduction of dimensionality in materials, offers a viable route toward regulation of materials electronic and hence functional properties. Here, we present the extreme case of nanostructuring, exploiting the capillarity of single-walled carbon nanotubes (SWCNTs) for the synthesis of the smallest possible SnTe nanowires with cross sections as thin as a single atom column. We demonstrate that by choosing the appropriate diameter of a template SWCNT, we can manipulate the structure of the quasi-one-dimensional (1D) SnTe to design electronic behavior. From first principles, we predict the structural re-formations that SnTe undergoes in varying encapsulations and confront the prediction with TEM imagery. To further illustrate the control of physical properties by nanostructuring, we study the evolution of transport properties in a homologous series of models of synthesized and isolated SnTe nanowires varying only in morphology and atomic layer thickness. This extreme scaling is predicted to significantly enhance thermoelectric performance of SnTe, offering a prospect for further experimental studies and future applications.

Toward a systematic exploration of nano-bio interactions

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

Bai, Xue; Liu, Fang; Liu, Yin

Many studies of nanomaterials make non-systematic alterations of nanoparticle physicochemical properties. Given the immense size of the property space for nanomaterials, such approaches are not very useful in elucidating fundamental relationships between inherent physicochemical properties of these materials and their interactions with, and effects on, biological systems. Data driven artificial intelligence methods such as machine learning algorithms have proven highly effective in generating models with good predictivity and some degree of interpretability. They can provide a viable method of reducing or eliminating animal testing. However, careful experimental design with the modelling of the results in mind is a proven andmore » efficient way of exploring large materials spaces. This approach, coupled with high speed automated experimental synthesis and characterization technologies now appearing, is the fastest route to developing models that regulatory bodies may find useful. We advocate greatly increased focus on systematic modification of physicochemical properties of nanoparticles combined with comprehensive biological evaluation and computational analysis. This is essential to obtain better mechanistic understanding of nano-bio interactions, and to derive quantitatively predictive and robust models for the properties of nanomaterials that have useful domains of applicability. - Highlights: • Nanomaterials studies make non-systematic alterations to nanoparticle properties. • Vast nanomaterials property spaces require systematic studies of nano-bio interactions. • Experimental design and modelling are efficient ways of exploring materials spaces. • We advocate systematic modification and computational analysis to probe nano-bio interactions.« less

Electronic and Thermal Properties of Puckered Orthorhombic Materials

NASA Astrophysics Data System (ADS)

Fei, Ruixiang

Puckered orthorhombic crystals, such as black phosphorus and group IV monochalcogenides, are attracting tremendous attention because of their new exotic properties, which are of great interests for fundamental science and novel applications. Unlike those well studied layered hexagonal materials such as graphene and transition metal dichalcogenides, the puckered orthorhombic crystals possess highly asymmetrical in-plane crystal structures. Understanding the unique properties emerginge from their low symmetries is an intriguing and useful process, which gives insight into experimental observation and sheds light on manipulating their properties. In this thesis, we study and predict various properties of orthorhombic materials by using appropriate theoretical techniques such as first-principles calculations, Monte-Carlo simulations, and k · p models. In the first part of the thesis, we deal with the anisotropic electric and thermal properties of a typical puckered orthorhombic crystal, black phosphorus. We first study the electric properties in monolayer and few-layer black phosphorus, where the unique, anisotropic electrical conductance is founded. Furthermore, we find that the anisotropy of the electrical conductance can be rotated by 90° through applying appropriate uniaxial or biaxial strain. Beyond electrical conductance, we, for the first time, predict that the thermal conductance of black phosphorus is also anisotropic and, particularly, the preferred conducting direction is perpendicular to the preferred electrical conducting direction. Within the reasonable estimation regime, the thermoelectric figure of merit (ZT) ultimately reaches 1 at room temperature using only moderate doping. The second part of this thesis focuses on the electronic polarization of non-centrosymmetric puckered materials-group IV monochalcogenide. We propose that monolayer group IV monochalcogenides are a new class of two-dimensional (2D) ferroelectric materials with spontaneous in-plane polarization. We have developed an effective mean-field method for Monte Carlo simulations to calculate the phase transition of ferroelectricity. Moreover, we point out that the piezoelectric effect of these monolayer materials is dramatically enhanced, and the piezoelectric coefficient is about two orders of magnitude larger than that of other 2D and bulk materials. In the last part of thesis, we study the topological phase transition in compressed black phosphorus. In this study, we use the k · p model to figure out the quantum phase transition of black phosphorus from a normal insulator to a Dirac nodal line semimetal. Via the low-energy effective Hamiltonian, a novel "pseudo-spin-orbit" coupling mechanism is proposed to explain such a phase transition in this material with the mirror symmetry. By first principles simulations, we predict that applying a moderate uniaxial or hydrostatic pressure (>0.6 GPa) on bulk or multilayer black phosphorus can diminish its bandgap and produce two-dimensional Dirac cones, which has been confirmed by recent experiments.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

PubMed

Zhou, Tingting; Zybin, Sergey V; Goddard, William A; Cheng, Tao; Naserifar, Saber; Jaramillo-Botero, Andres; Huang, Fenglei

2018-02-07

The development of new energetic materials (EMs) with improved detonation performance but low sensitivity and environmental impact is of considerable importance for applications in civilian and military fields. Often new designs are difficult to synthesize so predictions of performance in advance is most valuable. Examples include MTO (2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide) and MTO3N (2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide) suggested by Klapötke as candidate EMs but not yet successfully synthesized. We propose and apply to these materials a new approach, RxMD(cQM), in which ReaxFF Reactive Molecular Dynamics (RxMD) is first used to predict the reaction products and thermochemical properties at the Chapman Jouguet (CJ) state for which the system is fully reacted and at chemical equilibrium. Quantum mechanics dynamics (QMD) is then applied to refine the pressure of the ReaxFF predicted CJ state to predict a more accurate final CJ point, leading to a very practical calculation that includes accurate long range vdW interactions needed for accurate pressure. For MTO, this RxMD(cQM) method predicts a detonation pressure of P CJ = 40.5 GPa and a detonation velocity of D CJ = 8.8 km s -1 , while for MTO3N it predicts P CJ = 39.9 GPa and D CJ = 8.4 km s -1 , making them comparable to HMX (P CJ = 39.5 GPa, D CJ = 9.1 km s -1 ) and worth synthesizing. This first-principles-based RxMD(cQM) methodology provides an excellent compromise between computational cost and accuracy including the formation of clusters that burn too slowly, providing a practical mean of assessing detonation performances for novel candidate EMs. This RxMD(cQM) method that links first principles atomistic molecular dynamics simulations with macroscopic properties to promote in silico design of new EMs should also be of general applicability to materials synthesis and processing.

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

Ceder, Gerbrand

Novel materials are often the enabler for new energy technologies. In ab-initio computational materials science, method are developed to predict the behavior of materials starting from the laws of physics, so that properties can be predicted before compounds have to be synthesized and tested. As such, a virtual materials laboratory can be constructed, saving time and money. The objectives of this program were to develop first-principles theory to predict the structure and thermodynamic stability of materials. Since its inception the program focused on the development of the cluster expansion to deal with the increased complexity of complex oxides. This researchmore » led to the incorporation of vibrational degrees of freedom in ab-initio thermodynamics, developed methods for multi-component cluster expansions, included the explicit configurational degrees of freedom of localized electrons, developed the formalism for stability in aqueous environments, and culminated in the first ever approach to produce exact ground state predictions of the cluster expansion. Many of these methods have been disseminated to the larger theory community through the Materials Project, pymatgen software, or individual codes. We summarize three of the main accomplishments.« less

Effect of Geometric Parameters on Formability and Strain Path During Tube Hydrforming Process

NASA Astrophysics Data System (ADS)

Omar, A.; Harisankar, K. R.; Tewari, Asim; Narasimhan, K.

2016-08-01

Forming limit diagram (FLD) is an important tool to measure the material's formability for metal forming processes. In order to successfully manufacture a component through tube hydroforming process it is very important to know the effect of material properties, process and geometrical parameters on the outcome of finished product. This can be obtained by running a finite element code which not only saves time and money but also gives a result with considerable accuracy. Therefore, in this paper the mutual effect of diameter as well as thickness has been studied. Firstly the finite element based prediction is carried out to assess the formability of seamless and welded tubes with varying thickness. Later on, effect of varying diameter and thickness on strain path is predicted using statistical based regression analysis. Finally, the mutual effect of varying material property alongwith varying thickness and diameter on constraint factor is studied.

Towards 3rd generation organic tandem solar cells with 20% efficiency: Accelerated discovery and rational design of carbon-based photovoltaic materials through massive distributed volunteer computing

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

Aspuru-Guzik, Alan

2016-11-04

Clean, affordable, and renewable energy sources are urgently needed to satisfy the 10s of terawatts (TW) energy need of human beings. Solar cells are one promising choice to replace traditional energy sources. Our broad efforts have expanded the knowledge of possible donor materials for organic photovoltaics, while increasing access of our results to the world through the Clean Energy Project database (www.molecularspace.org). Machine learning techniques, including Gaussian Processes have been used to calibrate frontier molecular orbital energies, and OPV bulk properties (open-circuit voltage, percent conversion efficiencies, and short-circuit current). This grant allowed us to delve into the solid-state properties ofmore » OPVs (charge-carrier dynamics). One particular example allowed us to predict charge-carrier dynamics and make predictions about future hydrogen-bonded materials.« less

Energy-absorption capability of composite tubes and beams. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Farley, Gary L.; Jones, Robert M.

1989-01-01

In this study the objective was to develop a method of predicting the energy-absorption capability of composite subfloor beam structures. Before it is possible to develop such an analysis capability, an in-depth understanding of the crushing process of composite materials must be achieved. Many variables affect the crushing process of composite structures, such as the constituent materials' mechanical properties, specimen geometry, and crushing speed. A comprehensive experimental evaluation of tube specimens was conducted to develop insight into how composite structural elements crush and what are the controlling mechanisms. In this study the four characteristic crushing modes, transverse shearing, brittle fracturing, lamina bending, and local buckling were identified and the mechanisms that control the crushing process defined. An in-depth understanding was developed of how material properties affect energy-absorption capability. For example, an increase in fiber and matrix stiffness and failure strain can, depending upon the configuration of the tube, increase energy-absorption capability. An analysis to predict the energy-absorption capability of composite tube specimens was developed and verified. Good agreement between experiment and prediction was obtained.

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

Daniel, Isaac M.

To facilitate and accelerate the process of introducing, evaluating and adopting of new material systems, it is important to develop/establish comprehensive and effective procedures of characterization, modeling and failure prediction of structural laminates based on the properties of the constituent materials, e. g., fibers, matrix, and the single ply or lamina. A new failure theory, the Northwestern (NU-Daniel) theory, has been proposed for predicting lamina yielding and failure under multi-axial states of stress including strain rate effects. It is primarily applicable to matrix-dominated interfiber/interlaminar failures. It is based on micromechanical failure mechanisms but is expressed in terms of easily measuredmore » macroscopic lamina stiffness and strength properties. It is presented in the form of a master failure envelope incorporating strain rate effects. The theory was further adapted and extended to the prediction of in situ first ply yielding and failure (FPY and FPF) and progressive failure of multi-directional laminates under static and dynamic loadings. The significance of this theory is that it allows for rapid screening of new composite materials without very extensive testing and offers easily implemented design tools.« less

A new experimental method for the accelerated characterization of composite materials

NASA Technical Reports Server (NTRS)

Brinson, H. F.; Morris, D. H.; Yeow, Y. T.

1978-01-01

A method which permits the prediction of long-term properties of graphite/epoxy laminates on the basis of short-term (15 min) laboratory tests is described. Demonstration of delayed viscoelastic fracture in one laminate configuration, and data on the time and temperature response of a matrix-dominated unidirectional laminate contributed to a characterization of the viscoelastic process in the graphite/epoxy composites. Master curves from short-term tests of certain laminate configurations can be employed to generate long-term master curves. In addition, analytical predictions from short-term results can be used to predict long-term (25-hour) laminate properties.

Wear of carbon nanotubes grafted on carbon fibers and this influence on the properties of composites materials

NASA Astrophysics Data System (ADS)

Guignier, Claire; Bueno, Marie-Ange; Camillieri, Brigitte; Durand, Bernard

2017-10-01

Carbon nanotubes (CNTs) grafted on carbon surfaces can be used to reinforce composite materials. During an industrial process of CNTs production and composite processing, friction stresses will be applied on CNTs. This study showed that CNTs formed a transfer film under friction stresses and that the wear of the CNTs has no influence on the wettability of the surface, so we can predict no decrease in the properties of composites.

Multi-scale Modeling, Design Strategies and Physical Properties of 2D Composite Sheets

DTIC Science & Technology

2014-09-22

talks and training of two postdoctoral candidates, one graduate student The theoretical work on thennal, elecu·onic and optical prope1iies of 2D ...materials led to several new experimentalists to validate our predictions. 1S. SUBJECT TERMS 2D materials, multi scale modeling 16. SECURITY...strategies and physical properties of 2D composite sheets: Final Report Report Title This report describes the progress made as part of the subject contract

Mechanics Methodology for Textile Preform Composite Materials

NASA Technical Reports Server (NTRS)

Poe, Clarence C., Jr.

1996-01-01

NASA and its contractors have completed a program to develop a basic mechanics underpinning for textile composites. Three major deliverables were produced by the program: 1. A set of test methods for measuring material properties and design allowables; 2. Mechanics models to predict the effects of the fiber preform architecture and constituent properties on engineering moduli, strength, damage resistance, and fatigue life; and 3. An electronic data base of coupon type test data. This report describes these three deliverables.

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

NASA Astrophysics Data System (ADS)

Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

2018-03-01

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

Material Modeling of Stony Meteorites for Mechanical Properties

NASA Astrophysics Data System (ADS)

Agrawal, P.

2016-12-01

To assess the threat posed by an asteroid entering Earth's atmosphere, one must predict if, when, and how it fragments during entry. A comprehensive understanding of the asteroid material properties is needed to achieve this objective. At present, the meteorite material found on earth are the only objects (other than synthetic meteorites) from an entering asteroid that can be used as representative material and be tested inside a laboratory setting. Due to limited number of meteorites available for testing it is difficult to develop a material model that can be purely based on statistics from the test data. Therefore, we are developing computational models to determine the effective material properties of stony meteorites and in turn deduce the properties of asteroids. The internal structure of meteorites are very complex. They consists of several minerals that include the silica based materials such as Olivine, Pyroxene, Feldspar that are found in terrestrial rocks, as well as Fe-Ni based minerals such as Kamacite, Troilite and Taenite that are unique to meteorites. Each of these minerals have different densities and mechanical properties. In addition, the meteorites have different phases that can be summarized as chondrules, metal and matrix. The meteorites have varying degree of porosity and pre-cracked structure. In order to account for diverse petrology of the meteorites a unique methodology is developed the form of unit cell model. The unit cell is representative volume that accounts for diverse minerals, porosity, and matrix composition inside a meteorite. All the minerals and phases inside these unit cells are randomly distributed. Several hundreds of Monte-Carlo simulations are performed to generate the effective mechanical properties such as Young's Modulus and Poisson's Ratio of the unit cell. Stress-strain curves as well as strength estimates are generated based on the unit cell models. These estimates will used as material models for full scale modeling of atmospheric entry for asteroids. Terrestrial analogs such as Basalt and Gabbro are being used to validate the unit cell methodology. Structural tests are also being performed on some of the meteorites including Tamdakht and Mbole to validate the predictions from unit cell models.

Evaluation and prediction of long-term environmental effects of nonmetallic materials

NASA Technical Reports Server (NTRS)

Papazian, H.

1985-01-01

The properties of a number of nonmetallic materials were evaluated experimentally in simulated space environments in order to develop models for accelerated test methods useful for predicting such behavioral changes. Graphite-epoxy composites were exposed to thermal cycling. Adhesive foam tapes were subjected to a vacuum environment. Metal-matrix composites were tested for baseline data. Predictive modeling designed to include strength and aging effects on composites, polymeric films, and metals under such space conditions (including the atomic oxygen environment) is discussed. The Korel 8031-00 high strength adhesive foam tape was shown to be superior to the other two tested.

The importance of stress percolation patterns in rocks and other polycrystalline materials.

PubMed

Burnley, P C

2013-01-01

A new framework for thinking about the deformation behavior of rocks and other heterogeneous polycrystalline materials is proposed, based on understanding the patterns of stress transmission through these materials. Here, using finite element models, I show that stress percolates through polycrystalline materials that have heterogeneous elastic and plastic properties of the same order as those found in rocks. The pattern of stress percolation is related to the degree of heterogeneity in and statistical distribution of the elastic and plastic properties of the constituent grains in the aggregate. The development of these stress patterns leads directly to shear localization, and their existence provides insight into the formation of rhythmic features such as compositional banding and foliation in rocks that are reacting or dissolving while being deformed. In addition, this framework provides a foundation for understanding and predicting the macroscopic rheology of polycrystalline materials based on single-crystal elastic and plastic mechanical properties.

The importance of stress percolation patterns in rocks and other polycrystalline materials

PubMed Central

Burnley, P.C.

2013-01-01

A new framework for thinking about the deformation behavior of rocks and other heterogeneous polycrystalline materials is proposed, based on understanding the patterns of stress transmission through these materials. Here, using finite element models, I show that stress percolates through polycrystalline materials that have heterogeneous elastic and plastic properties of the same order as those found in rocks. The pattern of stress percolation is related to the degree of heterogeneity in and statistical distribution of the elastic and plastic properties of the constituent grains in the aggregate. The development of these stress patterns leads directly to shear localization, and their existence provides insight into the formation of rhythmic features such as compositional banding and foliation in rocks that are reacting or dissolving while being deformed. In addition, this framework provides a foundation for understanding and predicting the macroscopic rheology of polycrystalline materials based on single-crystal elastic and plastic mechanical properties. PMID:23823992

First principles materials design of novel functional oxides

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

Cooper, Valentino R.; Voas, Brian K.; Bridges, Craig A.

2016-05-31

We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Lastly, our results show progress towards developing a framework through which solid solutions can be studied to predictmore » materials with enhanced properties that can be synthesized and remain active under device relevant conditions.« less

Effect of tow alignment on the mechanical performance of 3D woven textile composites

NASA Technical Reports Server (NTRS)

Norman, Timothy L.; Allison, Patti; Baldwin, Jack W.; Gracias, Brian K.; Seesdorf, Dave

1993-01-01

Three-dimensional (3D) woven preforms are currently being considered for use as primary structural components. Lack of technology to properly manufacture, characterize and predict mechanical properties, and predict damage mechanisms leading to failure are problems facing designers of textile composite materials. Two material systems with identical specifications but different manufacturing approaches are investigated. One manufacturing approach resulted in an irregular (nonuniform) preform geometry. The other approach yielded the expected preform geometry (uniform). The objectives are to compare the mechanical properties of the uniform and nonuniform angle interlock 3D weave constructions. The effect of adding layers of laminated tape to the outer surfaces of the textile preform is also examined. Damage mechanisms are investigated and test methods are evaluated.

Composite structural materials. [aircraft applications

NASA Technical Reports Server (NTRS)

Ansell, G. S.; Loewy, R. G.; Wiberley, S. E.

1981-01-01

The development of composite materials for aircraft applications is addressed with specific consideration of physical properties, structural concepts and analysis, manufacturing, reliability, and life prediction. The design and flight testing of composite ultralight gliders is documented. Advances in computer aided design and methods for nondestructive testing are also discussed.

Atomic Oxygen Erosion Yield Predictive Tool for Spacecraft Polymers in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Bank, Bruce A.; de Groh, Kim K.; Backus, Jane A.

2008-01-01

A predictive tool was developed to estimate the low Earth orbit (LEO) atomic oxygen erosion yield of polymers based on the results of the Polymer Erosion and Contamination Experiment (PEACE) Polymers experiment flown as part of the Materials International Space Station Experiment 2 (MISSE 2). The MISSE 2 PEACE experiment accurately measured the erosion yield of a wide variety of polymers and pyrolytic graphite. The 40 different materials tested were selected specifically to represent a variety of polymers used in space as well as a wide variety of polymer chemical structures. The resulting erosion yield data was used to develop a predictive tool which utilizes chemical structure and physical properties of polymers that can be measured in ground laboratory testing to predict the in-space atomic oxygen erosion yield of a polymer. The properties include chemical structure, bonding information, density and ash content. The resulting predictive tool has a correlation coefficient of 0.914 when compared with actual MISSE 2 space data for 38 polymers and pyrolytic graphite. The intent of the predictive tool is to be able to make estimates of atomic oxygen erosion yields for new polymers without requiring expensive and time consumptive in-space testing.

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

Livescu, Veronica; Bronkhorst, Curt Allan; Vander Wiel, Scott Alan

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitudemore » of loading states.« less

Axial point groups: rank 1, 2, 3 and 4 property tensor tables.

PubMed

Litvin, Daniel B

2015-05-01

The form of a physical property tensor of a quasi-one-dimensional material such as a nanotube or a polymer is determined from the material's axial point group. Tables of the form of rank 1, 2, 3 and 4 property tensors are presented for a wide variety of magnetic and non-magnetic tensor types invariant under each point group in all 31 infinite series of axial point groups. An application of these tables is given in the prediction of the net polarization and magnetic-field-induced polarization in a one-dimensional longitudinal conical magnetic structure in multiferroic hexaferrites.

Biot theory and acoustical properties of high porosity fibrous materials and plastic foams

NASA Technical Reports Server (NTRS)

Allard, J.; Aknine, A.

1987-01-01

Experimental values of acoustic wave propagation constant and characteristic impedance in fibrous materials, and normal absorption for two plastic foams, were compared to theoretical predictions obtained with Biot's theory. The best agreement was observed for fibrous materials between Biot's theory and Delany and Bazley experiments for a nearly zero mass coupling parameter. For foams, the lambda/4 structure resonance effect on absorption was calculated by using four-pole modelling of the medium. A significant mass coupling parameter is then necessary for obtaining agreement between the behavior of the measured absorption coefficients and the theoretical predictions. It is shown how the formalism used for predicting foams absorption coefficients may be used for studying the acoustic behavior of multi-layered media.

Mathematical model for predicting human vertebral fracture

NASA Technical Reports Server (NTRS)

Benedict, J. V.

1973-01-01

Mathematical model has been constructed to predict dynamic response of tapered, curved beam columns in as much as human spine closely resembles this form. Model takes into consideration effects of impact force, mass distribution, and material properties. Solutions were verified by dynamic tests on curved, tapered, elastic polyethylene beam.

A new tensile impact test for the toughness characterization of sheet material

NASA Astrophysics Data System (ADS)

Könemann, Markus; Lenz, David; Brinnel, Victoria; Münstermann, Sebastian

2018-05-01

In the past, the selection of suitable steels has been carried out primarily based on the mechanical properties of different steels. One of these properties is the resistance against crack propagation. For many constructions, this value plays an important role, because it can compare the impact toughness of different steel grades easily and gives information about the loading capacity of the specific materials. For thin sheets, impact toughness properties were usually not considered. One of the reasons for this is that the Charpy-impact test is not applicable for sheets with thicknesses below 2 mm. For a long time, this was not relevant because conventional steels had a sufficient impact toughness in a wide temperature range. However, since new multiphase steel grades with improved mechanical property exploitations are available, it turned out that impact toughness properties need to be considered during the component design phase, as the activation of the cleavage fracture mechanism is observed under challenging loading conditions. Therefore, this work aims to provide a new and practical testing procedure for sheet material or thin walled structures. The new testing procedure is based on tensile tests conducted in an impact pendulum similar to the Charpy impact hammer. A new standard geometry is provided, which enables a comparison between different steels or steel grades. A connection to the conventional Charpy test is presented using a damage mechanics model, which predicts material failure with consideration of to the stress state at various temperatures. Different specimen geometries are analysed to cover manifold stress states. A special advantage of the damage mechanics model is also the possibility to predict the materials behaviour in the transition area. To verify the method a conventional steel was tested in Charpy tests as well as in the new tensile impact test.

High-accuracy direct ZT and intrinsic properties measurement of thermoelectric couple devices.

PubMed

Kraemer, D; Chen, G

2014-04-01

Advances in thermoelectric materials in recent years have led to significant improvements in thermoelectric device performance and thus, give rise to many new potential applications. In order to optimize a thermoelectric device for specific applications and to accurately predict its performance ideally the material's figure of merit ZT as well as the individual intrinsic properties (Seebeck coefficient, electrical resistivity, and thermal conductivity) should be known with high accuracy. For that matter, we developed two experimental methods in which the first directly obtains the ZT and the second directly measures the individual intrinsic leg properties of the same p/n-type thermoelectric couple device. This has the advantage that all material properties are measured in the same sample direction after the thermoelectric legs have been mounted in the final device. Therefore, possible effects from crystal anisotropy and from the device fabrication process are accounted for. The Seebeck coefficients, electrical resistivities, and thermal conductivities are measured with differential methods to minimize measurement uncertainties to below 3%. The thermoelectric couple ZT is directly measured with a differential Harman method which is in excellent agreement with the calculated ZT from the individual leg properties. The errors in both the directly measured and calculated thermoelectric couple ZT are below 5% which is significantly lower than typical uncertainties using commercial methods. Thus, the developed technique is ideal for characterizing assembled couple devices and individual thermoelectric materials and enables accurate device optimization and performance predictions. We demonstrate the methods by measuring a p/n-type thermoelectric couple device assembled from commercial bulk thermoelectric Bi2Te3 elements in the temperature range of 30 °C-150 °C and discuss the performance of the couple thermoelectric generator in terms of its efficiency and materials' self-compatibility.

Thermal Microstructural Stability of AZ31 Magnesium after Severe Plastic Deformation

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

Young, John P.; Askari, Hesam A.; Hovanski, Yuri

2015-03-01

Both equal channel angular pressing and friction stir processing have the ability to refine the grain size of twin roll cast AZ31 magnesium and potentially improve its superplastic properties. This work used isochronal and isothermal heat treatments to investigate the microstructural stability of twin roll cast, equal channel angular pressed and friction stir processed AZ31 magnesium. For both heat treatment conditions, it was found that the twin roll casted and equal channel angular pressed materials were more stable than the friction stir processed material. Calculations of the grain growth kinetics showed that severe plastic deformation processing decreased the activation energymore » for grain boundary motion with the equal channel angular pressed material having the greatest Q value of the severely plastically deformed materials and that increasing the tool travel speed of the friction stir processed material improved microstructural stability. The Hollomon-Jaffe parameter was found to be an accurate means of identifying the annealing conditions that will result in substantial grain growth and loss of potential superplastic properties in the severely plastically deformed materials. In addition, Humphreys’s model of cellular microstructural stability accurately predicted the relative microstructural stability of the severely plastically deformed materials and with some modification, closely predicted the maximum grain size ratio achieved by the severely plastically deformed materials.« less

A quantum theoretical study of polyimides

NASA Technical Reports Server (NTRS)

Burke, Luke A.

1987-01-01

One of the most important contributions of theoretical chemistry is the correct prediction of properties of materials before any costly experimental work begins. This is especially true in the field of electrically conducting polymers. Development of the Valence Effective Hamiltonian (VEH) technique for the calculation of the band structure of polymers was initiated. The necessary VEH potentials were developed for the sulfur and oxygen atoms within the particular molecular environments and the explanation explored for the success of this approximate method in predicting the optical properties of conducting polymers.

New developments in tribomechanical modeling of automotive sheet steel forming

NASA Astrophysics Data System (ADS)

Khandeparkar, Tushar; Chezan, Toni; van Beeck, Jeroen

2018-05-01

Forming of automotive sheet metal body panels is a complex process influenced by both the material properties and contact conditions in the forming tooling. Material properties are described by the material constitutive behavior and the material flow into the forming die can be described by the tribological system. This paper investigates the prediction accuracy of the forming process using the Tata Steel state of the art description of the material constitutive behavior in combination with different friction models. A cross-die experiment is used to investigate the accuracy of local deformation modes typically seen in automotive sheet metal forming operations. Results of advanced friction models as well as the classical Coulomb friction description are compared to the experimentally measured strain distribution and material draw-in. Two hot-dip galvanized coated steel forming grades were used for the investigations. The results show that the accuracy of the simulation is not guaranteed by the advanced friction models for the entire investigated blank holder force range, both globally and locally. A measurable difference between the calculated and measured local strains is seen for both studied models even in the case where the global indicator, i.e. the draw-in, is well predicted.

Predicting Plywood Properties with Wood-based Composite Models

Treesearch

Christopher Adam Senalik; Robert J. Ross

2015-01-01

Previous research revealed that stress wave nondestructive testing techniques could be used to evaluate the tensile and flexural properties of wood-based composite materials. Regression models were developed that related stress wave transmission characteristics (velocity and attenuation) to modulus of elasticity and strength. The developed regression models accounted...

Predicting SVOC Emissions into Air and Foods in Support of ...

EPA Pesticide Factsheets

The release of semi-volatile organic compounds (SVOCs) from consumer articles may be a critical human exposure pathway. In addition, the migration of SVOCs from food packaging materials into foods may also be a dominant source of exposure for some chemicals. Here we describe recent efforts to characterize emission-related parameters for these exposure pathways to support prediction of aggregate exposures for thousands of chemicals For chemicals in consumer articles, Little et al. (2012) developed a screening-level indoor exposure prediction model which, for a given SVOC, principally depends on steady-state gas-phase concentrations (y0). We have developed a model that predicts y0 for SVOCs in consumer articles, allowing exposure predictions for 274 ToxCast chemicals. Published emissions data for 31 SVOCs found in flooring materials, provided a training set where both chemical-specific physicochemical properties, article specific formulation properties, and experimental design aspects were available as modeling descriptors. A linear regression yielded R2- and p- values of approximately 0.62 and 3.9E-05, respectively. A similar model was developed based upon physicochemical properties alone, since article information is often not available for a given SVOC or product. This latter model yielded R2 - and p- values of approximately 0.47 and 1.2E-10, respectively. Many SVOCs are also used as additives (e.g. plasticizers, antioxidants, lubricants) in plastic food pac

Learning physical descriptors for materials science by compressed sensing

NASA Astrophysics Data System (ADS)

Ghiringhelli, Luca M.; Vybiral, Jan; Ahmetcik, Emre; Ouyang, Runhai; Levchenko, Sergey V.; Draxl, Claudia; Scheffler, Matthias

2017-02-01

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and exploitation of the scientific information requires new and dedicated methodology based on approaches from statistical learning, compressed sensing, and other recent methods from applied mathematics, computer science, statistics, signal processing, and information science. In this paper, we explain and demonstrate a compressed-sensing based methodology for feature selection, specifically for discovering physical descriptors, i.e., physical parameters that describe the material and its properties of interest, and associated equations that explicitly and quantitatively describe those relevant properties. As showcase application and proof of concept, we describe how to build a physical model for the quantitative prediction of the crystal structure of binary compound semiconductors.

Droplet size prediction in the production of drug delivery microsystems by ultrasonic atomization

PubMed Central

Dalmoro, Annalisa; d’Amore, Matteo; Barba, Anna Angela

Microencapsulation processes of drugs or other functional molecules are of great interest in pharmaceutical production fields. Ultrasonic assisted atomization is a new technique to produce microencapsulated systems by mechanical approach. It seems to offer several advantages (low level of mechanical stress in materials, reduced energy request, reduced apparatuses size) with respect to more conventional techniques. In this paper the groundwork of atomization is briefly introduced and correlations to predict droplet size starting from process parameters and material properties are presented. PMID:24251250

Air Force Laboratory’s 2005 Technology Milestones

DTIC Science & Technology

2006-01-01

Computational materials science methods can benefit the design and property prediction of complex real-world materials. With these models , scientists and...Warfighter Page Air High - Frequency Acoustic System...800) 203-6451 High - Frequency Acoustic System Payoff Scientists created the High - Frequency Acoustic Suppression Technology (HiFAST) airflow control

Approximation of properties of hyperelastic materials with use of energy-based models and biaxial tension data

NASA Astrophysics Data System (ADS)

Jamróz, Weronika

2016-06-01

The paper shows the way enrgy-based models aproximate mechanical properties of hiperelastic materials. Main goal of research was to create a method of finding a set of material constants that are included in a strain energy function that constitutes a heart of an energy-based model. The most optimal set of material constants determines the best adjustment of a theoretical stress-strain relation to the experimental one. This kind of adjustment enables better prediction of behaviour of a chosen material. In order to obtain more precised solution the approximation was made with use of data obtained in a modern experiment widely describen in [1]. To save computation time main algorithm is based on genetic algorithms.

Probabilistic fatigue life prediction of metallic and composite materials

NASA Astrophysics Data System (ADS)

Xiang, Yibing

Fatigue is one of the most common failure modes for engineering structures, such as aircrafts, rotorcrafts and aviation transports. Both metallic materials and composite materials are widely used and affected by fatigue damage. Huge uncertainties arise from material properties, measurement noise, imperfect models, future anticipated loads and environmental conditions. These uncertainties are critical issues for accurate remaining useful life (RUL) prediction for engineering structures in service. Probabilistic fatigue prognosis considering various uncertainties is of great importance for structural safety. The objective of this study is to develop probabilistic fatigue life prediction models for metallic materials and composite materials. A fatigue model based on crack growth analysis and equivalent initial flaw size concept is proposed for metallic materials. Following this, the developed model is extended to include structural geometry effects (notch effect), environmental effects (corroded specimens) and manufacturing effects (shot peening effects). Due to the inhomogeneity and anisotropy, the fatigue model suitable for metallic materials cannot be directly applied to composite materials. A composite fatigue model life prediction is proposed based on a mixed-mode delamination growth model and a stiffness degradation law. After the development of deterministic fatigue models of metallic and composite materials, a general probabilistic life prediction methodology is developed. The proposed methodology combines an efficient Inverse First-Order Reliability Method (IFORM) for the uncertainty propogation in fatigue life prediction. An equivalent stresstransformation has been developed to enhance the computational efficiency under realistic random amplitude loading. A systematical reliability-based maintenance optimization framework is proposed for fatigue risk management and mitigation of engineering structures.

Computational prediction of new auxetic materials

DOE PAGES

Dagdelen, John; Montoya, Joseph; de Jong, Maarten; ...

2017-08-22

Auxetics comprise a rare family of materials that manifest negative Poisson’s ratio, which causes an expansion instead of contraction under tension. Most known homogeneously auxetic materials are porous foams or artificial macrostructures and there are few examples of inorganic materials that exhibit this behavior as polycrystalline solids. It is now possible to accelerate the discovery of materials with target properties, such as auxetics, using high-throughput computations, open databases, and efficient search algorithms. Candidates exhibiting features correlating with auxetic behavior were chosen from the set of more than 67 000 materials in the Materials Project database. Poisson’s ratios were derived frommore » the calculated elastic tensor of each material in this reduced set of compounds. We report that this strategy results in the prediction of three previously unidentified homogeneously auxetic materials as well as a number of compounds with a near-zero homogeneous Poisson’s ratio, which are here denoted “anepirretic materials”.« less

Alloy Shrinkage Factors for the Investment Casting of 17-4PH Stainless Steel Parts

NASA Astrophysics Data System (ADS)

Sabau, Adrian S.; Porter, Wallace D.

2008-04-01

In this study, alloy shrinkage factors were obtained for the investment casting of 17-4PH stainless steel parts. For the investment casting process, unfilled wax and fused silica with a zircon prime coat were used for patterns and shell molds, respectively. The dimensions of the die tooling, wax pattern, and casting were measured using a coordinate measurement machine (CMM). For all the properties, the experimental data available in the literature did not cover the entire temperature range necessary for process simulation. A comparison between the predicted material property data and measured property data is made. It was found that most material properties were accurately predicted over most of the temperature range of the process. Several assumptions were made, in order to obtain a complete set of mechanical property data at high temperatures. Thermal expansion measurements for the 17-4PH alloy were conducted during heating and cooling. As a function of temperature, the thermal expansion for both the alloy and shell mold materials showed a different evolution on heating and cooling. Thus, one generic simulation was performed with thermal expansion obtained on heating, and another one was performed with thermal expansion obtained on cooling. The alloy dimensions were obtained from the numerical simulation results of the solidification, heat transfer, and deformation phenomena. As compared with experimental results, the numerical simulation results for the shrinkage factors were slightly overpredicted.

Metal matrix composite micromechanics: In-situ behavior influence on composite properties

NASA Technical Reports Server (NTRS)

Murthy, P. L. N.; Hopkins, D. A.; Chamis, C. C.

1989-01-01

Recent efforts in computational mechanics methods for simulating the nonlinear behavior of metal matrix composites have culminated in the implementation of the Metal Matrix Composite Analyzer (METCAN) computer code. In METCAN material nonlinearity is treated at the constituent (fiber, matrix, and interphase) level where the current material model describes a time-temperature-stress dependency of the constituent properties in a material behavior space. The composite properties are synthesized from the constituent instantaneous properties by virtue of composite micromechanics and macromechanics models. The behavior of metal matrix composites depends on fabrication process variables, in situ fiber and matrix properties, bonding between the fiber and matrix, and/or the properties of an interphase between the fiber and matrix. Specifically, the influence of in situ matrix strength and the interphase degradation on the unidirectional composite stress-strain behavior is examined. These types of studies provide insight into micromechanical behavior that may be helpful in resolving discrepancies between experimentally observed composite behavior and predicted response.

Quantitative property-structural relation modeling on polymeric dielectric materials

NASA Astrophysics Data System (ADS)

Wu, Ke

Nowadays, polymeric materials have attracted more and more attention in dielectric applications. But searching for a material with desired properties is still largely based on trial and error. To facilitate the development of new polymeric materials, heuristic models built using the Quantitative Structure Property Relationships (QSPR) techniques can provide reliable "working solutions". In this thesis, the application of QSPR on polymeric materials is studied from two angles: descriptors and algorithms. A novel set of descriptors, called infinite chain descriptors (ICD), are developed to encode the chemical features of pure polymers. ICD is designed to eliminate the uncertainty of polymer conformations and inconsistency of molecular representation of polymers. Models for the dielectric constant, band gap, dielectric loss tangent and glass transition temperatures of organic polymers are built with high prediction accuracy. Two new algorithms, the physics-enlightened learning method (PELM) and multi-mechanism detection, are designed to deal with two typical challenges in material QSPR. PELM is a meta-algorithm that utilizes the classic physical theory as guidance to construct the candidate learning function. It shows better out-of-domain prediction accuracy compared to the classic machine learning algorithm (support vector machine). Multi-mechanism detection is built based on a cluster-weighted mixing model similar to a Gaussian mixture model. The idea is to separate the data into subsets where each subset can be modeled by a much simpler model. The case study on glass transition temperature shows that this method can provide better overall prediction accuracy even though less data is available for each subset model. In addition, the techniques developed in this work are also applied to polymer nanocomposites (PNC). PNC are new materials with outstanding dielectric properties. As a key factor in determining the dispersion state of nanoparticles in the polymer matrix, the surface tension components of polymers are modeled using ICD. Compared to the 3D surface descriptors used in a previous study, the model with ICD has a much improved prediction accuracy and stability particularly for the polar component. In predicting the enhancement effect of grafting functional groups on the breakdown strength of PNC, a simple local charge transfer model is proposed where the electron affinity (EA) and ionization energy (IE) determines the main charge trap depth in the system. This physical model is supported by first principle computation. QSPR models for EA and IE are also built, decreasing the computation time of EA and IE for a single molecule from several hours to less than one second. Furthermore, the designs of two web-based tools are introduced. The tools represent two commonly used applications for QSPR studies: data inquiry and prediction. Making models and data public available and easy to use is particularly crucial for QSPR research. The web tools described in this work should provide a good guidance and starting point for the further development of information tools enabling more efficient cooperation between computational and experimental communities.

Tissue material properties and computational modelling of the human tibiofemoral joint: a critical review

PubMed Central

Akhtar, Riaz; Comerford, Eithne J.; Bates, Karl T.

2018-01-01

Understanding how structural and functional alterations of individual tissues impact on whole-joint function is challenging, particularly in humans where direct invasive experimentation is difficult. Finite element (FE) computational models produce quantitative predictions of the mechanical and physiological behaviour of multiple tissues simultaneously, thereby providing a means to study changes that occur through healthy ageing and disease such as osteoarthritis (OA). As a result, significant research investment has been placed in developing such models of the human knee. Previous work has highlighted that model predictions are highly sensitive to the various inputs used to build them, particularly the mathematical definition of material properties of biological tissues. The goal of this systematic review is two-fold. First, we provide a comprehensive summation and evaluation of existing linear elastic material property data for human tibiofemoral joint tissues, tabulating numerical values as a reference resource for future studies. Second, we review efforts to model tibiofemoral joint mechanical behaviour through FE modelling with particular focus on how studies have sourced tissue material properties. The last decade has seen a renaissance in material testing fuelled by development of a variety of new engineering techniques that allow the mechanical behaviour of both soft and hard tissues to be characterised at a spectrum of scales from nano- to bulk tissue level. As a result, there now exists an extremely broad range of published values for human tibiofemoral joint tissues. However, our systematic review highlights gaps and ambiguities that mean quantitative understanding of how tissue material properties alter with age and OA is limited. It is therefore currently challenging to construct FE models of the knee that are truly representative of a specific age or disease-state. Consequently, recent tibiofemoral joint FE models have been highly generic in terms of material properties even relying on non-human data from multiple species. We highlight this by critically evaluating current ability to quantitatively compare and model (1) young and old and (2) healthy and OA human tibiofemoral joints. We suggest that future research into both healthy and diseased knee function will benefit greatly from a subject- or cohort-specific approach in which FE models are constructed using material properties, medical imagery and loading data from cohorts with consistent demographics and/or disease states. PMID:29379690

Tissue material properties and computational modelling of the human tibiofemoral joint: a critical review.

PubMed

Peters, Abby E; Akhtar, Riaz; Comerford, Eithne J; Bates, Karl T

2018-01-01

Understanding how structural and functional alterations of individual tissues impact on whole-joint function is challenging, particularly in humans where direct invasive experimentation is difficult. Finite element (FE) computational models produce quantitative predictions of the mechanical and physiological behaviour of multiple tissues simultaneously, thereby providing a means to study changes that occur through healthy ageing and disease such as osteoarthritis (OA). As a result, significant research investment has been placed in developing such models of the human knee. Previous work has highlighted that model predictions are highly sensitive to the various inputs used to build them, particularly the mathematical definition of material properties of biological tissues. The goal of this systematic review is two-fold. First, we provide a comprehensive summation and evaluation of existing linear elastic material property data for human tibiofemoral joint tissues, tabulating numerical values as a reference resource for future studies. Second, we review efforts to model tibiofemoral joint mechanical behaviour through FE modelling with particular focus on how studies have sourced tissue material properties. The last decade has seen a renaissance in material testing fuelled by development of a variety of new engineering techniques that allow the mechanical behaviour of both soft and hard tissues to be characterised at a spectrum of scales from nano- to bulk tissue level. As a result, there now exists an extremely broad range of published values for human tibiofemoral joint tissues. However, our systematic review highlights gaps and ambiguities that mean quantitative understanding of how tissue material properties alter with age and OA is limited. It is therefore currently challenging to construct FE models of the knee that are truly representative of a specific age or disease-state. Consequently, recent tibiofemoral joint FE models have been highly generic in terms of material properties even relying on non-human data from multiple species. We highlight this by critically evaluating current ability to quantitatively compare and model (1) young and old and (2) healthy and OA human tibiofemoral joints. We suggest that future research into both healthy and diseased knee function will benefit greatly from a subject- or cohort-specific approach in which FE models are constructed using material properties, medical imagery and loading data from cohorts with consistent demographics and/or disease states.

Process modeling for carbon-phenolic nozzle materials

NASA Technical Reports Server (NTRS)

Letson, Mischell A.; Bunker, Robert C.; Remus, Walter M., III; Clinton, R. G.

1989-01-01

A thermochemical model based on the SINDA heat transfer program is developed for carbon-phenolic nozzle material processes. The model can be used to optimize cure cycles and to predict material properties based on the types of materials and the process by which these materials are used to make nozzle components. Chemical kinetic constants for Fiberite MX4926 were determined so that optimization of cure cycles for the current Space Shuttle Solid Rocket Motor nozzle rings can be determined.

Impact response of composite materials

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Srinivasan, K.

1991-01-01

Composite materials composed of carbon fibers and resin matrices offer great promise in reducing the weight of aerospace structures. However they remain extremely vulnerable to out of plane impact loads, which lead to severe losses in strength and stiffness. The results of an experimental program, undertaken to investigate the low velocity impact damage tolerance of composite materials is presented. The objectives were to identify key neat resin/composite properties that lead to enhancement of composite impact damage tolerance and to find a small scale test that predicts compression after impact properties of panels. Five materials were selected for evaluation. These systems represented different classes of material behavior such as brittle epoxy, modified epoxies, and amorphous and semicrystalling thermoplastics. The influence of fiber properties on the impact performance was also studied in one material, i.e., in polyether ether ketone (PEEK). Several 24 and 48 ply quasi-isotropic and 24 ply orthotropic laminates were examined using an instrumented drop weight impactor. Correlations with post impact compression behavior were made.

Theoretical study in carrier mobility of two-dimensional materials

NASA Astrophysics Data System (ADS)

Huang, R.

2017-09-01

Recently, the theoretical prediction on carrier mobility of two-dimensional (2D) materials has aroused wild attention. At present, there is still a large gap between the theoretical prediction and the device performance of the semiconductor based on the 2D layer semiconductor materials such as graphene. It is particularly important to theoretically design and screen the high-performance 2D layered semiconductor materials with suitable band gap and high carrier mobility. This paper introduces some 2D materials with fine properties and deduces the formula for mobility of the isotropic materials on the basis of the deformation potential theory and Fermic golden rule under acoustic phonon scattering conditions, and then discusses the carrier mobility of anisotropic materials with Dirac cones. We point out the misconceptions in the existing literature and discuss the correct ones.

The Behaviour of Naturally Debonded Composites Due to Bending Using a Meso-Level Model

NASA Astrophysics Data System (ADS)

Lord, C. E.; Rongong, J. A.; Hodzic, A.

2012-06-01

Numerical simulations and analytical models are increasingly being sought for the design and behaviour prediction of composite materials. The use of high-performance composite materials is growing in both civilian and defence related applications. With this growth comes the necessity to understand and predict how these new materials will behave under their exposed environments. In this study, the displacement behaviour of naturally debonded composites under out-of-plane bending conditions has been investigated. An analytical approach has been developed to predict the displacement response behaviour. The analytical model supports multi-layered composites with full and partial delaminations. The model can be used to extract bulk effective material properties in which can be represented, later, as an ESL (Equivalent Single Layer). The friction between each of the layers is included in the analytical model and is shown to have distinct behaviour for these types of composites. Acceptable agreement was observed between the model predictions, the ANSYS finite element model, and the experiments.

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

NASA Astrophysics Data System (ADS)

Moynihan, Glenn; Sanvito, Stefano; O'Regan, David D.

2017-12-01

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk α-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young’s modulus Y; shear modulus G; bulk modulus B ; and Poisson ratio ν and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to 106 m {{\\text{s}}-1} and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

Design Curve Generation for 3D SiC Fiber Architecture

NASA Technical Reports Server (NTRS)

Lang, Jerry; Dicarlo, James A.

2014-01-01

The design tool provides design curves that allow a simple and quick way to examine multiple factors that can influence the processing and key properties of the preforms and their final SiC-reinforced ceramic composites without over obligating financial capital for the fabricating of materials. Tool predictions for process and fiber fraction properties have been validated for a HNS 3D preform.The virtualization aspect of the tool will be used to provide a quick generation of solid models with actual fiber paths for finite element evaluation to predict mechanical and thermal properties of proposed composites as well as mechanical displacement behavior due to creep and stress relaxation to study load sharing characteristic between constitutes for better performance.Tool predictions for the fiber controlled properties of the SiCSiC CMC fabricated from the HNS preforms will be valuated and up-graded from the measurements on these CMC

Electromagnetic Power Attenuation in Soils

DTIC Science & Technology

2005-08-01

based on field measurements of effective conductivity. Previous Soil Property Models Clearly, the problem of predicting EM attenuation in soils...Curtis, J. O. (2001a). “Moisture effects on the dielectric properties of soils,” IEEE Transactions on Geoscience and Remote Sensing 39(1), 125-128... properties of materials by time-domain techniques,” IEEE Transactions on Instrumentation and Measurement IM-19(4), 377-382. Portland Cement Association

Seabed-Structure Interaction: Workshop Report and Recommendations for Future Research Held in Metairie, Louisiana on 5-6 November 1991.

DTIC Science & Technology

1992-02-01

14 Measurements of Sediment Properties and Data Analysis ............................................. 15 object...Object Sensing Methods (Detect/Classification) and (B) Sediment Properties Measurements and Data Analysis . Although important to the understanding of S...characterized by a variety of geological materials, seabed properties, and hydrodynamic processes, the problems of I modeling, analysis , and prediction of S-SI

Effects of mechanical properties of thermoplastic materials on the initial force of thermoplastic appliances.

PubMed

Kohda, Naohisa; Iijima, Masahiro; Muguruma, Takeshi; Brantley, William A; Ahluwalia, Karamdeep S; Mizoguchi, Itaru

2013-05-01

To measure the forces delivered by thermoplastic appliances made from three materials and investigate effects of mechanical properties, material thickness, and amount of activation on orthodontic forces. Three thermoplastic materials, Duran (Scheu Dental), Erkodur (Erkodent Erich Kopp GmbH), and Hardcast (Scheu Dental), with two different thicknesses were selected. Values of elastic modulus and hardness were obtained from nanoindentation measurements at 28°C. A custom-fabricated system with a force sensor was employed to obtain measurements of in vitro force delivered by the thermoplastic appliances for 0.5-mm and 1.0-mm activation for bodily tooth movement. Experimental results were subjected to several statistical analyses. Hardcast had significantly lower elastic modulus and hardness than Duran and Erkodur, whose properties were not significantly different. Appliances fabricated from thicker material (0.75 mm or 0.8 mm) always produced significantly greater force than those fabricated from thinner material (0.4 mm or 0.5 mm). Appliances with 1.0-mm activation produced significantly lower force than those with 0.5-mm activation, except for 0.4-mm thick Hardcast appliances. A strong correlation was found between mechanical properties of the thermoplastic materials and force produced by the appliances. Orthodontic forces delivered by thermoplastic appliances depend on the material, thickness, and amount of activation. Mechanical properties of the polymers obtained by nanoindentation testing are predictive of force delivery by these appliances.

Bandgap Engineering of InP QDs Through Shell Thickness and Composition

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

Dennis, Allison M.; Mangum, Benjamin D.; Piryatinski, Andrei

2012-06-21

Fields as diverse as biological imaging and telecommunications utilize the unique photophysical and electronic properties of nanocrystal quantum dots (NQDs). The development of new NQD compositions promises material properties optimized for specific applications, while addressing material toxicity. Indium phosphide (InP) offers a 'green' alternative to the traditional cadmium-based NQDs, but suffers from extreme susceptibility to oxidation. Coating InP cores with more stable shell materials significantly improves nanocrystal resistance to oxidation and photostability. We have investigated several new InP-based core-shell compositions, correlating our results with theoretical predictions of their optical and electronic properties. Specifically, we can tailor the InP core-shell QDsmore » to a type-I, quasi-type-II, or type-II bandgap structure with emission wavelengths ranging from 500-1300 nm depending on the shell material used (ZnS, ZnSe, CdS, or CdSe) and the thickness of the shell. Single molecule microscopy assessments of photobleaching and blinking are used to correlate NQD properties with shell thickness.« less

Effects and detection of raw material variability on the performance of near-infrared calibration models for pharmaceutical products.

PubMed

Igne, Benoit; Shi, Zhenqi; Drennen, James K; Anderson, Carl A

2014-02-01

The impact of raw material variability on the prediction ability of a near-infrared calibration model was studied. Calibrations, developed from a quaternary mixture design comprising theophylline anhydrous, lactose monohydrate, microcrystalline cellulose, and soluble starch, were challenged by intentional variation of raw material properties. A design with two theophylline physical forms, three lactose particle sizes, and two starch manufacturers was created to test model robustness. Further challenges to the models were accomplished through environmental conditions. Along with full-spectrum partial least squares (PLS) modeling, variable selection by dynamic backward PLS and genetic algorithms was utilized in an effort to mitigate the effects of raw material variability. In addition to evaluating models based on their prediction statistics, prediction residuals were analyzed by analyses of variance and model diagnostics (Hotelling's T(2) and Q residuals). Full-spectrum models were significantly affected by lactose particle size. Models developed by selecting variables gave lower prediction errors and proved to be a good approach to limit the effect of changing raw material characteristics. Hotelling's T(2) and Q residuals provided valuable information that was not detectable when studying only prediction trends. Diagnostic statistics were demonstrated to be critical in the appropriate interpretation of the prediction of quality parameters. © 2013 Wiley Periodicals, Inc. and the American Pharmacists Association.

Meso-Scale Experimental & Numerical Studies for Predicting Macro-scale Performance of Advanced Reactive Materials (ARMs)

DTIC Science & Technology

2015-04-01

of impact-initiated reactions in Ti-Al-B based reactive materials in the form of compacts of powders of different sizes and morphologies . The major...More specifically, the influence of material-inherent elastic/plastic properties and reactant configuration (e.g., porosity, morphology , spacing...materials in the form of compacts of powders of different sizes and morphologies . The major goal is to delineate how processes of localized deformation and

An engineering approach to the prediction of fatigue behavior of unnotched/notched fiber reinforced composite laminates

NASA Technical Reports Server (NTRS)

Kulkarni, S. V.; Mclaughlin, P. V., Jr.

1978-01-01

An engineering approach is proposed for predicting unnotched/notched laminate fatigue behavior from basic lamina fatigue data. The fatigue analysis procedure was used to determine the laminate property (strength/stiffness) degradation as a function of fatigue cycles in uniaxial tension and in plane shear. These properties were then introduced into the failure model for a notched laminate to obtain damage growth, residual strength, and failure mode. The approach is thus essentially a combination of the cumulative damage accumulation (akin to the Miner-Palmgren hypothesis and its derivatives) and the damage growth rate (similar to the fracture mechanics approach) philosophies. An analysis/experiment correlation appears to confirm the basic postulates of material wearout and the predictability of laminate fatigue properties from lamina fatigue data.

Soft phononic crystals with deformation-independent band gaps

PubMed Central

2017-01-01

Soft phononic crystals have the advantages over their stiff counterparts of being flexible and reconfigurable. Normally, the band gaps of soft phononic crystals will be modified after deformation due to both geometric and constitutive nonlinearity. Indeed these are important properties that can be exploited to tune the dynamic properties of the material. However, in some instances, it may be that one wishes to deform the medium while retaining the band gap structure. A special class of soft phononic crystals is described here with band gaps that are independent or almost-independent of the imposed mechanical deformation, which enables the design of phononic crystals with robust performance. This remarkable behaviour originates from transformation elasticity theory, which leaves the wave equation and the eigenfrequencies invariant after deformation. The necessary condition to achieve such a property is that the Lagrangian elasticity tensor of the hyperelastic material should be constant, i.e. independent of deformation. It is demonstrated that incompressible neo-Hookean materials exhibit such a unique property. Semilinear materials also possess this property under special loading conditions. Phononic crystals composed of these two materials are studied theoretically and the predictions of invariance, or the manner in which the response deviates from invariance, are confirmed via numerical simulation. PMID:28484331

Design and exploration of semiconductors from first principles: A review of recent advances

NASA Astrophysics Data System (ADS)

Oba, Fumiyasu; Kumagai, Yu

2018-06-01

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on theoretical insight into emerging materials and in silico exploration of as-yet-unreported materials. As relevant theory and methodologies have developed, along with computer performance, it is now feasible to predict a variety of material properties ab initio at the practical level of accuracy required for detailed understanding and elaborate design of semiconductors; these material properties include (i) fundamental bulk properties such as band gaps, effective masses, dielectric constants, and optical absorption coefficients; (ii) the properties of point defects, including native defects, residual impurities, and dopants, such as donor, acceptor, and deep-trap levels, and formation energies, which determine the carrier type and density; and (iii) absolute and relative band positions, including ionization potentials and electron affinities at semiconductor surfaces, band offsets at heterointerfaces between dissimilar semiconductors, and Schottky barrier heights at metal–semiconductor interfaces, which are often discussed systematically using band alignment or lineup diagrams. These predictions from first principles have made it possible to elucidate the characteristics of semiconductors used in industry, including group III–V compounds such as GaN, GaP, and GaAs and their alloys with related Al and In compounds; amorphous oxides, represented by In–Ga–Zn–O transparent conductive oxides (TCOs), represented by In2O3, SnO2, and ZnO; and photovoltaic absorber and buffer layer materials such as CdTe and CdS among group II–VI compounds and chalcopyrite CuInSe2, CuGaSe2, and CuIn1‑ x Ga x Se2 (CIGS) alloys, in addition to the prototypical elemental semiconductors Si and Ge. Semiconductors attracting renewed or emerging interest have also been investigated, for instance, divalent tin compounds, including SnO and SnS; wurtzite-derived ternary compounds such as ZnSnN2 and CuGaO2; perovskite oxides such as SrTiO3 and BaSnO3; and organic–inorganic hybrid perovskites, represented by CH3NH3PbI3. Moreover, the deployment of first-principles calculations allows us to predict the crystal structure, stability, and properties of as-yet-unreported materials. Promising materials have been explored via high-throughput screening within either publicly available computational databases or unexplored composition and structure space. Reported examples include the identification of nitride semiconductors, TCOs, solar cell photoabsorber materials, and photocatalysts, some of which have been experimentally verified. Machine learning in combination with first-principles calculations has emerged recently as a technique to accelerate and enhance in silico screening. A blend of computation and experimentation with data science toward the development of materials is often referred to as materials informatics and is currently attracting growing interest.

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.

Field-Induced Texturing of Ceramic Materials for Unparalleled Properties

DTIC Science & Technology

2017-03-01

research for materials-by- design and advanced processing. Invited talk; 17th International Conference on Experimental Mechanics; 2016 Jul; Rhodes...material that could potentially be textured despite its diamagnetic nature. Predictive DFT modeling and experimental testing methods were designed ...presented at the Mater Science Forum; 2007 (unpublished). 71. Sugiyama T, Tahashi M, Sassa K, Asai S. The control of crystal orientation in non -magnetic

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.

The effect of interface properties on nickel base alloy composites

NASA Technical Reports Server (NTRS)

Groves, M.; Grossman, T.; Senemeier, M.; Wright, K.

1995-01-01

This program was performed to assess the extent to which mechanical behavior models can predict the properties of sapphire fiber/nickel aluminide matrix composites and help guide their development by defining improved combinations of matrix and interface coating. The program consisted of four tasks: 1) selection of the matrices and interface coating constituents using a modeling-based approach; 2) fabrication of the selected materials; 3) testing and evaluation of the materials; and 4) evaluation of the behavior models to develop recommendations. Ni-50Al and Ni-20AI-30Fe (a/o) matrices were selected which gave brittle and ductile behavior, respectively, and an interface coating of PVD YSZ was selected which provided strong bonding to the sapphire fiber. Significant fiber damage and strength loss was observed in the composites which made straightforward comparison of properties with models difficult. Nevertheless, the models selected generally provided property predictions which agreed well with results when fiber degradation was incorporated. The presence of a strong interface bond was felt to be detrimental in the NiAI MMC system where low toughness and low strength were observed.

Structure-property relations and modeling of small crack fatigue behavior of various magnesium alloys

NASA Astrophysics Data System (ADS)

Bernard, Jairus Daniel

Lightweight structural components are important to the automotive and aerospace industries so that better fuel economy can be realized. Magnesium alloys in particular are being examined to fulfill this need due to their attractive stiffness- and strength-to-weight ratios when compared to other materials. However, when introducing a material into new roles, one needs to properly characterize its mechanical properties. Fatigue behavior is especially important considering aerospace and automotive component applications. Therefore, quantifying the structure-property relationships and accurately predicting the fatigue behavior for these materials are vital. This study has two purposes. The first is to quantify the structure-property relationships for the fatigue behavior in an AM30 magnesium alloy. The second is to use the microstructural-based MultiStage Fatigue (MSF) model in order to accurately predict the fatigue behavior of three magnesium alloys: AM30, Elektron 21, and AZ61. While some studies have previously quantified the MSF material constants for several magnesium alloys, detailed research into the fatigue regimes, notably the microstructurally small crack (MSC) region, is lacking. Hence, the contribution of this work is the first of its kind to experimentally quantify the fatigue crack incubation and MSC regimes that are used for the MultiStage Fatigue model. Using a multi-faceted experimental approach, these regimes were explored with a replica method that used a dual-stage silicone based compound along with previously published in situ fatigue tests. These observations were used in calibrating the MultiStage Fatigue model.

Ageing of polymer bonds: a coupled chemomechanical modelling approach

NASA Astrophysics Data System (ADS)

Dippel, Benedikt; Johlitz, Michael; Lion, Alexander

2014-05-01

With the increasing number of requirements on joinings, it gets more and more important to understand and predict an assemblies properties. Nowadays, in industrial applications, combinations of different materials get more common. In most of those cases, it is, besides other advantages, useful to connect such parts with adhesives to avoid local cells. Thus, the knowledge about the mechanical behaviour of adhesives over the whole time of utilisation is an essential element of engineering. As it is well known, ageing due to environmental influences such as oxygen, radiation, ozone and others plays a major role in polymers properties. So, for the prediction of applicability over the whole lifetime of a technical component, the change in mechanical properties due to ageing is necessary. In this contribution, we introduce a material model which takes into account the internal structure of an adhesive. Therefore, an interphase zone is introduced. In the interphase, which is developed due to the contact of an adhesive with an adherent, the materials properties change continuously from the surface to the centre of the joint, where the polymer is in a bulky state. Built up on this geometry dependency, the materials ageing as a function of the position is described. To model the change of the polymers state, we use a parameter representing chain scission processes and another one for the reformation of a new network. In a last step, the model is transferred into a finite element code for exemplary calculations.

Measurement of mechanical and thermophysical properties of dimensionally stable materials for space applications

NASA Technical Reports Server (NTRS)

Rawal, Suraj P.; Misra, Mohan S.

1992-01-01

Mechanical, thermal, and physical property test data was generated for as-fabricated advanced composite materials at room temperature (RT), -150 and 250 F. The results are documented of mechanical and thermophysical property tests of IM7/PEEK and discontinuous SiC/Al (particulate (p) and whisker (w) reinforced) composites which were tested at three different temperatures to determine the effect of temperature on material properties. The specific material systems tested were IM7/PEEK (0)8, (0, + or - 45, 90)s, (+ or - 30, 04)s, 25 vol. pct. (v/o) SiCp/Al, and 25 v/o SiCw/Al. RT material property results of IM7/PEEK were in good agreement with the predicted values, providing a measure of consolidation integrity attained during fabrication. Results of mechanical property tests indicated that modulus values at each test temperature were identical, whereas the strength (e.g., tensile, compressive, flexural, and shear) values were the same at -150 F, and RT, and gradually decreased as the test temperature was increased to 250 F. Similar trends in the strength values was also observed in discontinuous SiC/Al composites. These results indicate that the effect of temperature was more pronounced on the strength values than modulus values.

CEMCAN Software Enhanced for Predicting the Properties of Woven Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Murthy, Pappu L. N.; Mital, Subodh K.; DiCarlo, James A.

2000-01-01

Major advancements are needed in current high-temperature materials to meet the requirements of future space and aeropropulsion structural components. Ceramic matrix composites (CMC's) are one class of materials that are being evaluated as candidate materials for many high-temperature applications. Past efforts to improve the performance of CMC's focused primarily on improving the properties of the fiber, interfacial coatings, and matrix constituents as individual phases. Design and analysis tools must take into consideration the complex geometries, microstructures, and fabrication processes involved in these composites and must allow the composite properties to be tailored for optimum performance. Major accomplishments during the past year include the development and inclusion of woven CMC micromechanics methodology into the CEMCAN (Ceramic Matrix Composites Analyzer) computer code. The code enables one to calibrate a consistent set of constituent properties as a function of temperature with the aid of experimentally measured data.

Parameter identification of hyperelastic material properties of the heel pad based on an analytical contact mechanics model of a spherical indentation.

PubMed

Suzuki, Ryo; Ito, Kohta; Lee, Taeyong; Ogihara, Naomichi

2017-01-01

Accurate identification of the material properties of the plantar soft tissue is important for computer-aided analysis of foot pathologies and design of therapeutic footwear interventions based on subject-specific models of the foot. However, parameter identification of the hyperelastic material properties of plantar soft tissues usually requires an inverse finite element analysis due to the lack of a practical contact model of the indentation test. In the present study, we derive an analytical contact model of a spherical indentation test in order to directly estimate the material properties of the plantar soft tissue. Force-displacement curves of the heel pads are obtained through an indentation experiment. The experimental data are fit to the analytical stress-strain solution of the spherical indentation in order to obtain the parameters. A spherical indentation approach successfully predicted the non-linear material properties of the heel pad without iterative finite element calculation. The force-displacement curve obtained in the present study was found to be situated lower than those identified in previous studies. The proposed framework for identifying the hyperelastic material parameters may facilitate the development of subject-specific FE modeling of the foot for possible clinical and ergonomic applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

[Fabric static effect after the use of synthetic detergents].

PubMed

Golenkova, L G; Voloshchenko, O I; Antomonov, M Iu

2003-01-01

The residues of surfactants that are present on textile materials were found to affect the surface charge of tissues. If physical properties of clothes materials, such as electrifiability, the positive or negative charge, resistivity, hygroscopicity are known, you may predict the values of residues of surfactants to be adsorbed onto the surface of tissues.

A new experimental method for the accelerated characterization of composite materials

NASA Technical Reports Server (NTRS)

Yeow, Y. T.; Morris, D. H.; Brinson, H. F.

1978-01-01

The use of composite materials for a variety of practical structural applications is presented and the need for an accelerated characterization procedure is assessed. A new experimental and analytical method is presented which allows the prediction of long term properties from short term tests. Some preliminary experimental results are presented.

Identification of Upper and Lower Level Yield Strength in Materials.

PubMed

Valíček, Jan; Harničárová, Marta; Kopal, Ivan; Palková, Zuzana; Kušnerová, Milena; Panda, Anton; Šepelák, Vladimír

2017-08-23

This work evaluates the possibility of identifying mechanical parameters, especially upper and lower yield points, by the analytical processing of specific elements of the topography of surfaces generated with abrasive waterjet technology. We developed a new system of equations, which are connected with each other in such a way that the result of a calculation is a comprehensive mathematical-physical model, which describes numerically as well as graphically the deformation process of material cutting using an abrasive waterjet. The results of our model have been successfully checked against those obtained by means of a tensile test. The main prospect for future applications of the method presented in this article concerns the identification of mechanical parameters associated with the prediction of material behavior. The findings of this study can contribute to a more detailed understanding of the relationships: material properties-tool properties-deformation properties.

A predictive machine learning approach for microstructure optimization and materials design

NASA Astrophysics Data System (ADS)

Liu, Ruoqian; Kumar, Abhishek; Chen, Zhengzhang; Agrawal, Ankit; Sundararaghavan, Veera; Choudhary, Alok

2015-06-01

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniqueness of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. Experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.

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.

Life prediction of l6 steel using strain-life curve and cyclic stress-strain curve by means of low cycle fatigue testing

NASA Astrophysics Data System (ADS)

Inamdar, Sanket; Ukhande, Manoj; Date, Prashant; Lomate, Dattaprasad; Takale, Shyam; Singh, RKP

2017-05-01

L6 Steel is used as die material in closed die hot forging process. This material is having some unique properties. These properties are due to its composition. Strain softening is the noticeable property of this material. Due to this in spite of cracking at high stress this material gets plastically deformed and encounters loss in time as well as money. Studies of these properties are necessary to nurture this material at fullest extent. In this paper, numerous experiments have been carried on L6 material to evaluate cyclic Stress - strain behavior as swell as strain-life behavior of the material. Low cycle fatigue test is carried out on MTS fatigue test machine at fully reverse loading condition R=-1. Also strain softening effect on forging metal forming process is explained in detail. The failed samples during low cycle fatigue test further investigated metallurgically on scanning electron microscopy. Based on this study, life estimation of hot forging die is carried out and it’s correlation with actual shop floor data is found out. This work also concludes about effect of pre-treatments like nitro-carburizing and surface coating on L6 steel material, to enhance its fatigue life to certain extent.

Perspective: Evolutionary design of granular media and block copolymer patterns

NASA Astrophysics Data System (ADS)

Jaeger, Heinrich M.; de Pablo, Juan J.

2016-05-01

The creation of new materials "by design" is a process that starts from desired materials properties and proceeds to identify requirements for the constituent components. Such process is challenging because it inverts the typical modeling approach, which starts from given micro-level components to predict macro-level properties. We describe how to tackle this inverse problem using concepts from evolutionary computation. These concepts have widespread applicability and open up new opportunities for design as well as discovery. Here we apply them to design tasks involving two very different classes of soft materials, shape-optimized granular media and nanopatterned block copolymer thin films.

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

PubMed Central

2016-01-01

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges. PMID:28008758

Fracture surface analysis in composite and titanium bonding

NASA Technical Reports Server (NTRS)

Devilbiss, T. A.; Wightman, J. P.

1985-01-01

To understand the mechanical properties of fiber-reinforced composite materials, it is necessary to understand the mechanical properties of the matrix materials and of the reinforcing fibers. Another factor that can affect the mechanical properties of a composite material is the interaction between the fiber and the matrix. In general, composites with strong fiber matrix bonding will give higher modulus, lower toughness composites. Composites with weak bonding will have a lower modulus and more ductility. The situation becomes a bit more complex when all possibilities are examined. To be considered are the following: the properties of the surface layer on the fiber, the interactive forces between polymer and matrix, the surface roughness and porosity of the fiber, and the morphology of the matrix polymer at the fiber surface. In practice, the surface of the fibers is treated to enhance the mechanical properties of a composite. These treatments include anodization, acid etching, high temperature oxidation, and plasma oxidation, to name a few. The goal is to be able to predict the surface properties of carbon fibers treated in various ways, and then to relate surface properties to fiber matrix bonding.

Calculation and experimental validation of spectral properties of microsize grains surrounded by nanoparticles.

PubMed

Yu, Haitong; Liu, Dong; Duan, Yuanyuan; Wang, Xiaodong

2014-04-07

Opacified aerogels are particulate thermal insulating materials in which micrometric opacifier mineral grains are surrounded by silica aerogel nanoparticles. A geometric model was developed to characterize the spectral properties of such microsize grains surrounded by much smaller particles. The model represents the material's microstructure with the spherical opacifier's spectral properties calculated using the multi-sphere T-matrix (MSTM) algorithm. The results are validated by comparing the measured reflectance of an opacified aerogel slab against the value predicted using the discrete ordinate method (DOM) based on calculated optical properties. The results suggest that the large particles embedded in the nanoparticle matrices show different scattering and absorption properties from the single scattering condition and that the MSTM and DOM algorithms are both useful for calculating the spectral and radiative properties of this particulate system.

Enhanced superconductivity in aluminum-based hyperbolic metamaterials

NASA Astrophysics Data System (ADS)

Smolyaninova, Vera; Jensen, Christopher; Zimmerman, William; Prestigiacomo, Joseph; Osofsky, Michael; Kim, Heungsoo; Bassim, Nabil; Xing, Zhen; Qazilbash, Mumtaz; Smolyaninov, Igor

One of the most important goals of condensed matter physics is materials by design, i.e. the ability to reliably predict and design materials with a set of desired properties. A striking example is the deterministic enhancement of the superconducting properties of materials. Recent experiments have demonstrated that the metamaterial approach is capable of achieving this goal, such as tripling the critical temperature Tc in Al-Al2O3 epsilon near zero (ENZ) core-shell metamaterial superconductors. Here, we demonstrate that an Al/Al2O3 hyperbolic metamaterial geometry is capable of a similar Tc enhancement, while having superior transport and magnetic properties compared to the core-shell metamaterial superconductors. This work was supported in part by NSF Grant DMR-1104676 and the School of Emerging Technologies at Towson University.

The impact of experimental measurement errors on long-term viscoelastic predictions. [of structural materials

NASA Technical Reports Server (NTRS)

Tuttle, M. E.; Brinson, H. F.

1986-01-01

The impact of flight error in measured viscoelastic parameters on subsequent long-term viscoelastic predictions is numerically evaluated using the Schapery nonlinear viscoelastic model. Of the seven Schapery parameters, the results indicated that long-term predictions were most sensitive to errors in the power law parameter n. Although errors in the other parameters were significant as well, errors in n dominated all other factors at long times. The process of selecting an appropriate short-term test cycle so as to insure an accurate long-term prediction was considered, and a short-term test cycle was selected using material properties typical for T300/5208 graphite-epoxy at 149 C. The process of selection is described, and its individual steps are itemized.

Human Brain Modeling with Its Anatomical Structure and Realistic Material Properties for Brain Injury Prediction.

PubMed

Atsumi, Noritoshi; Nakahira, Yuko; Tanaka, Eiichi; Iwamoto, Masami

2018-05-01

Impairments of executive brain function after traumatic brain injury (TBI) due to head impacts in traffic accidents need to be obviated. Finite element (FE) analyses with a human brain model facilitate understanding of the TBI mechanisms. However, conventional brain FE models do not suitably describe the anatomical structure in the deep brain, which is a critical region for executive brain function, and the material properties of brain parenchyma. In this study, for better TBI prediction, a novel brain FE model with anatomical structure in the deep brain was developed. The developed model comprises a constitutive model of brain parenchyma considering anisotropy and strain rate dependency. Validation was performed against postmortem human subject test data associated with brain deformation during head impact. Brain injury analyses were performed using head acceleration curves obtained from reconstruction analysis of rear-end collision with a human whole-body FE model. The difference in structure was found to affect the regions of strain concentration, while the difference in material model contributed to the peak strain value. The injury prediction result by the proposed model was consistent with the characteristics in the neuroimaging data of TBI patients due to traffic accidents.

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.

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.

Time-Variant Reliability Analysis for Rubber O-Ring Seal Considering Both Material Degradation and Random Load

PubMed Central

Liao, Baopeng; Yan, Meichen; Zhang, Weifang; Zhou, Kun

2017-01-01

Due to the increase in working hours, the reliability of rubber O-ring seals used in hydraulic systems of transfer machines will change. While traditional methods can only analyze one of the material properties or seal properties, the failure of the O-ring is caused by these two factors together. In this paper, two factors are mainly analyzed: the degradation of material properties and load randomization by processing technology. Firstly, the two factors are defined in terms of material failure and seal failure, before the experimental methods of rubber materials are studied. Following this, the time-variant material properties through experiments and load distribution by monitoring the processing can be obtained. Thirdly, compressive stress and contact stress have been calculated, which was combined with the reliability model to acquire the time-variant reliability for the O-ring. Finally, the life prediction and effect of oil pressure were discussed, then compared with the actual situation. The results show a lifetime of 12 months for the O-ring calculated in this paper, and compared with the replacement records from the maintenance workshop, the result is credible. PMID:29053597

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

Recent Progress on Antimonene: A New Bidimensional Material.

PubMed

Ares, Pablo; Palacios, Juan José; Abellán, Gonzalo; Gómez-Herrero, Julio; Zamora, Félix

2018-01-01

Antimonene, defined in sensu stricto as a single layer of antimony atoms, is recently the focus of numerous theoretical works predicting a variety of interesting properties and is quickly attracting the attention of the scientific community. However, what places antimonene in a different category from other 2D crystals is its strong spin-orbit coupling and a drastic evolution of its properties from the monolayer to the few-layer system. The recent isolation of this novel 2D material pushes the interest for antimonene even further. Here, a review of both theoretical predictions and experimental results is compiled. First, an account of the calculations anticipating an electronic band structure suitable for optoelectronics and thermoelectric applications in monolayer form and a topological semimetal in few-layer form is given. Second, the different approaches to produce antimonene-mechanical and liquid phase exfoliation, and epitaxial growth methods-are reviewed. In addition, this work also reports the main characterization techniques used to study this exotic material. This review provides insights for further exploring the appealing properties of antimonene and puts forward the opportunities and challenges for future applications from (opto)electronic device fabrication to biomedicine. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probabilistic design of fibre concrete structures

NASA Astrophysics Data System (ADS)

Pukl, R.; Novák, D.; Sajdlová, T.; Lehký, D.; Červenka, J.; Červenka, V.

2017-09-01

Advanced computer simulation is recently well-established methodology for evaluation of resistance of concrete engineering structures. The nonlinear finite element analysis enables to realistically predict structural damage, peak load, failure, post-peak response, development of cracks in concrete, yielding of reinforcement, concrete crushing or shear failure. The nonlinear material models can cover various types of concrete and reinforced concrete: ordinary concrete, plain or reinforced, without or with prestressing, fibre concrete, (ultra) high performance concrete, lightweight concrete, etc. Advanced material models taking into account fibre concrete properties such as shape of tensile softening branch, high toughness and ductility are described in the paper. Since the variability of the fibre concrete material properties is rather high, the probabilistic analysis seems to be the most appropriate format for structural design and evaluation of structural performance, reliability and safety. The presented combination of the nonlinear analysis with advanced probabilistic methods allows evaluation of structural safety characterized by failure probability or by reliability index respectively. Authors offer a methodology and computer tools for realistic safety assessment of concrete structures; the utilized approach is based on randomization of the nonlinear finite element analysis of the structural model. Uncertainty of the material properties or their randomness obtained from material tests are accounted in the random distribution. Furthermore, degradation of the reinforced concrete materials such as carbonation of concrete, corrosion of reinforcement, etc. can be accounted in order to analyze life-cycle structural performance and to enable prediction of the structural reliability and safety in time development. The results can serve as a rational basis for design of fibre concrete engineering structures based on advanced nonlinear computer analysis. The presented methodology is illustrated on results from two probabilistic studies with different types of concrete structures related to practical applications and made from various materials (with the parameters obtained from real material tests).

Stochasticity in materials structure, properties, and processing—A review

NASA Astrophysics Data System (ADS)

Hull, Robert; Keblinski, Pawel; Lewis, Dan; Maniatty, Antoinette; Meunier, Vincent; Oberai, Assad A.; Picu, Catalin R.; Samuel, Johnson; Shephard, Mark S.; Tomozawa, Minoru; Vashishth, Deepak; Zhang, Shengbai

2018-03-01

We review the concept of stochasticity—i.e., unpredictable or uncontrolled fluctuations in structure, chemistry, or kinetic processes—in materials. We first define six broad classes of stochasticity: equilibrium (thermodynamic) fluctuations; structural/compositional fluctuations; kinetic fluctuations; frustration and degeneracy; imprecision in measurements; and stochasticity in modeling and simulation. In this review, we focus on the first four classes that are inherent to materials phenomena. We next develop a mathematical framework for describing materials stochasticity and then show how it can be broadly applied to these four materials-related stochastic classes. In subsequent sections, we describe structural and compositional fluctuations at small length scales that modify material properties and behavior at larger length scales; systems with engineered fluctuations, concentrating primarily on composite materials; systems in which stochasticity is developed through nucleation and kinetic phenomena; and configurations in which constraints in a given system prevent it from attaining its ground state and cause it to attain several, equally likely (degenerate) states. We next describe how stochasticity in these processes results in variations in physical properties and how these variations are then accentuated by—or amplify—stochasticity in processing and manufacturing procedures. In summary, the origins of materials stochasticity, the degree to which it can be predicted and/or controlled, and the possibility of using stochastic descriptions of materials structure, properties, and processing as a new degree of freedom in materials design are described.

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

DOE PAGES

Meng, Zhaoxu; Bessa, Miguel A.; Xia, Wenjie; ...

2016-12-06

Predicting the macroscopic fracture energy of highly crosslinked glassy polymers from atomistic simulations is challenging due to the size of the process zone being large in these systems. Here, we present a scale-bridging approach that links atomistic molecular dynamics simulations to macroscopic fracture properties on the basis of a continuum fracture mechanics model for two different epoxy materials. Our approach reveals that the fracture energy of epoxy resins strongly depends on the functionality of epoxy resin and the component ratio between the curing agent (amine) and epoxide. The most intriguing part of our study is that we demonstrate that themore » fracture energy exhibits a maximum value within the range of conversion degrees considered (from 65% to 95%), which can be attributed to the combined effects of structural rigidity and post-yield deformability. Our study provides physical insight into the molecular mechanisms that govern the fracture characteristics of epoxy resins and demonstrates the success of utilizing atomistic molecular simulations towards predicting macroscopic material properties.« less

Modelling Behaviour of a Carbon Epoxy Composite Exposed to Fire: Part II—Comparison with Experimental Results

PubMed Central

Tranchard, Pauline; Samyn, Fabienne; Duquesne, Sophie; Estèbe, Bruno; Bourbigot, Serge

2017-01-01

Based on a phenomenological methodology, a three dimensional (3D) thermochemical model was developed to predict the temperature profile, the mass loss and the decomposition front of a carbon-reinforced epoxy composite laminate (T700/M21 composite) exposed to fire conditions. This 3D model takes into account the energy accumulation by the solid material, the anisotropic heat conduction, the thermal decomposition of the material, the gas mass flow into the composite, and the internal pressure. Thermophysical properties defined as temperature dependant properties were characterised using existing as well as innovative methodologies in order to use them as inputs into our physical model. The 3D thermochemical model accurately predicts the measured mass loss and observed decomposition front when the carbon fibre/epoxy composite is directly impacted by a propane flame. In short, the model shows its capability to predict the fire behaviour of a carbon fibre reinforced composite for fire safety engineering. PMID:28772836

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

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

Meng, Zhaoxu; Bessa, Miguel A.; Xia, Wenjie

Predicting the macroscopic fracture energy of highly crosslinked glassy polymers from atomistic simulations is challenging due to the size of the process zone being large in these systems. Here, we present a scale-bridging approach that links atomistic molecular dynamics simulations to macroscopic fracture properties on the basis of a continuum fracture mechanics model for two different epoxy materials. Our approach reveals that the fracture energy of epoxy resins strongly depends on the functionality of epoxy resin and the component ratio between the curing agent (amine) and epoxide. The most intriguing part of our study is that we demonstrate that themore » fracture energy exhibits a maximum value within the range of conversion degrees considered (from 65% to 95%), which can be attributed to the combined effects of structural rigidity and post-yield deformability. Our study provides physical insight into the molecular mechanisms that govern the fracture characteristics of epoxy resins and demonstrates the success of utilizing atomistic molecular simulations towards predicting macroscopic material properties.« less

Modelling Behaviour of a Carbon Epoxy Composite Exposed to Fire: Part II-Comparison with Experimental Results.

PubMed

Tranchard, Pauline; Samyn, Fabienne; Duquesne, Sophie; Estèbe, Bruno; Bourbigot, Serge

2017-04-28

Based on a phenomenological methodology, a three dimensional (3D) thermochemical model was developed to predict the temperature profile, the mass loss and the decomposition front of a carbon-reinforced epoxy composite laminate (T700/M21 composite) exposed to fire conditions. This 3D model takes into account the energy accumulation by the solid material, the anisotropic heat conduction, the thermal decomposition of the material, the gas mass flow into the composite, and the internal pressure. Thermophysical properties defined as temperature dependant properties were characterised using existing as well as innovative methodologies in order to use them as inputs into our physical model. The 3D thermochemical model accurately predicts the measured mass loss and observed decomposition front when the carbon fibre/epoxy composite is directly impacted by a propane flame. In short, the model shows its capability to predict the fire behaviour of a carbon fibre reinforced composite for fire safety engineering.

Insight into interfacial effect on effective physical properties of fibrous materials. I. The volume fraction of soft interfaces around anisotropic fibers.

PubMed

Xu, Wenxiang; Wang, Han; Niu, Yanze; Bai, Jingtao

2016-01-07

With advances in interfacial properties characterization technologies, the interfacial volume fraction is a feasible parameter for evaluating effective physical properties of materials. However, there is a need to determine the interfacial volume fraction around anisotropic fibers and a need to assess the influence of such the interfacial property on effective properties of fibrous materials. Either ways, the accurate prediction of interfacial volume fraction is required. Towards this end, we put forward both theoretical and numerical schemes to determine the interfacial volume fraction in fibrous materials, which are considered as a three-phase composite structure consisting of matrix, anisotropic hard spherocylinder fibers, and soft interfacial layers with a constant dimension coated on the surface of each fiber. The interfacial volume fraction actually represents the fraction of space not occupied by all hard fibers and matrix. The theoretical scheme that adopts statistical geometry and stereological theories is essentially an analytic continuation from spherical inclusions. By simulating such three-phase chopped fibrous materials, we numerically derive the interfacial volume fraction. The theoretical and numerical schemes provide a quantitative insight that the interfacial volume fraction depends strongly on the fiber geometries like fiber shape, geometric size factor, and fiber size distribution. As a critical interfacial property, the present contribution can be further drawn into assessing effective physical properties of fibrous materials, which will be demonstrated in another paper (Part II) of this series.

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

Effects of Defects in Laser Additive Manufactured Ti-6Al-4V on Fatigue Properties

NASA Astrophysics Data System (ADS)

Wycisk, Eric; Solbach, Andreas; Siddique, Shafaqat; Herzog, Dirk; Walther, Frank; Emmelmann, Claus

Laser Additive Manufacturing (LAM) enables economical production of complex lightweight structures as well as patient individual implants. Due to these possibilities the additive manufacturing technology gains increasing importance in the aircraft and the medical industry. Yet these industries obtain high quality standards and demand predictability of material properties for static and dynamic load cases. However, especially fatigue and crack propagation properties are not sufficiently determined. Therefore this paper presents an analysis and simulation of crack propagation behavior considering Laser Additive Manufacturing specific defects, such as porosity and surface roughness. For the mechanical characterization of laser additive manufactured titanium alloy Ti-6Al-4V, crack propagation rates are experimentally determined and used for an analytical modeling and simulation of fatigue. Using experimental results from HCF tests and simulated data, the fatigue and crack resistance performance is analyzed considering material specific defects and surface roughness. The accumulated results enable the reliable prediction of the defects influence on fatigue life of laser additive manufactured titanium components.

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

Linear elastic properties derivation from microstructures representative of transport parameters.

PubMed

Hoang, Minh Tan; Bonnet, Guy; Tuan Luu, Hoang; Perrot, Camille

2014-06-01

It is shown that three-dimensional periodic unit cells (3D PUC) representative of transport parameters involved in the description of long wavelength acoustic wave propagation and dissipation through real foam samples may also be used as a standpoint to estimate their macroscopic linear elastic properties. Application of the model yields quantitative agreement between numerical homogenization results, available literature data, and experiments. Key contributions of this work include recognizing the importance of membranes and properties of the base material for the physics of elasticity. The results of this paper demonstrate that a 3D PUC may be used to understand and predict not only the sound absorbing properties of porous materials but also their transmission loss, which is critical for sound insulation problems.

Workshop on the Design and Processing of Materials by Biomimicking Held in Seattle, Washington on 2-4 April 1991

DTIC Science & Technology

1991-11-01

These materials feature repeating stem-turn elements composed of 1-strands and amino acids predicted to participate in 1-hairpin formation. The...highly ordered crystalline material. Presently we are studying: (i) the effects of amino acid sequence on 1-turn formation, (ii) the influence of stem...length and amino acid composition on chain folding and materials properties, and (iii) the potential for biological incorporation of unnatural amino

Evaluation of cellular glasses for solar mirror panel applications

NASA Technical Reports Server (NTRS)

Giovan, M.; Adams, M.

1979-01-01

An analytic technique was developed to compare the structural and environmental performance of various materials considered for backing of second surface glass solar mirrors. Cellular glass was determined to be a prime candidate due to its low cost, high stiffness-to-weight ratio, thermal expansion match to mirror glass, evident minimal environmental impact and chemical and dimensional stability under conditions of use. The current state of the art and anticipated developments in cellular glass technology are discussed; material properties are correlated to design requirements. A mathematical model is presented which suggests a design approach which allows minimization of life cost; and, a mechanical and environmental testing program is outlined, designed to provide a material property basis for development of cellular glass hardware, together with methodology for collecting lifetime predictive data. Preliminary material property data from measurements are given. Microstructure of several cellular materials is shown, and sensitivity of cellular glass to freeze-thaw degradation and to slow crack growth is discussed. The effect of surface coating is addressed.

Utilization of FEM model for steel microstructure determination

NASA Astrophysics Data System (ADS)

Kešner, A.; Chotěborský, R.; Linda, M.; Hromasová, M.

2018-02-01

Agricultural tools which are used in soil processing, they are worn by abrasive wear mechanism cases by hard minerals particles in the soil. The wear rate is influenced by mechanical characterization of tools material and wear rate is influenced also by soil mineral particle contents. Mechanical properties of steel can be affected by a technology of heat treatment that it leads to a different microstructures. Experimental work how to do it is very expensive and thanks to numerical methods like FEM we can assumed microstructure at low cost but each of numerical model is necessary to be verified. The aim of this work has shown a procedure of prediction microstructure of steel for agricultural tools. The material characterizations of 51CrV4 grade steel were used for numerical simulation like TTT diagram, heat capacity, heat conduction and other physical properties of material. A relationship between predicted microstructure by FEM and real microstructure after heat treatment shows a good correlation.

Predicting origami-inspired programmable self-folding of hydrogel trilayers

NASA Astrophysics Data System (ADS)

An, Ning; Li, Meie; Zhou, Jinxiong

2016-11-01

Imitating origami principles in active or programmable materials opens the door for development of origami-inspired self-folding structures for not only aesthetic but also functional purposes. A variety of programmable materials enabled self-folding structures have been demonstrated across various fields and scales. These folding structures have finite thickness and the mechanical properties of the active materials dictate the folding process. Yet formalizing the use of origami rules for use in computer modeling has been challenging, owing to the zero-thickness theory and the exclusion of mechanical properties in current models. Here, we describe a physics-based finite element simulation scheme to predict programmable self-folding of temperature-sensitive hydrogel trilayers. Patterning crease and assigning mountain or valley folds are highlighted for complex origami such as folding of the Randlett’s flapping bird and the crane. Our efforts enhance the understanding and facilitate the design of origami-inspired self-folding structures, broadening the realization and application of reconfigurable structures.

Near-trench slip potential of megaquakes evaluated from fault properties and conditions

PubMed Central

Hirono, Tetsuro; Tsuda, Kenichi; Tanikawa, Wataru; Ampuero, Jean-Paul; Shibazaki, Bunichiro; Kinoshita, Masataka; Mori, James J.

2016-01-01

Near-trench slip during large megathrust earthquakes (megaquakes) is an important factor in the generation of destructive tsunamis. We proposed a new approach to assessing the near-trench slip potential quantitatively by integrating laboratory-derived properties of fault materials and simulations of fault weakening and rupture propagation. Although the permeability of the sandy Nankai Trough materials are higher than that of the clayey materials from the Japan Trench, dynamic weakening by thermally pressurized fluid is greater at the Nankai Trough owing to higher friction, although initially overpressured fluid at the Nankai Trough restrains the fault weakening. Dynamic rupture simulations reproduced the large slip near the trench observed in the 2011 Tohoku-oki earthquake and predicted the possibility of a large slip of over 30 m for the impending megaquake at the Nankai Trough. Our integrative approach is applicable globally to subduction zones as a novel tool for the prediction of extreme tsunami-producing near-trench slip. PMID:27321861

Computational Modeling of Interfacial Behaviors in Nanocomposite Materials

PubMed Central

Lin, Liqiang; Wang, Xiaodu; Zeng, Xiaowei

2017-01-01

Towards understanding the bulk material response in nanocomposites, an interfacial zone model was proposed to define a variety of material interface behaviors (e.g. brittle, ductile, rubber-like, elastic-perfectly plastic behavior etc.). It also has the capability to predict bulk material response though independently control of the interface properties (e.g. stiffness, strength, toughness). The mechanical response of granular nanocomposite (i.e. nacre) was investigated through modeling the “relatively soft” organic interface as an interfacial zone among “hard” mineral tablets and simulation results were compared with experimental measurements of stress-strain curves in tension and compression tests. Through modeling varies material interfaces, we found out that the bulk material response of granular nanocomposite was regulated by the interfacial behaviors. This interfacial zone model provides a possible numerical tool for qualitatively understanding of structure-property relationships through material interface design. PMID:28983123

On Structure and Properties of Amorphous Materials

PubMed Central

Stachurski, Zbigniew H.

2011-01-01

Mechanical, optical, magnetic and electronic properties of amorphous materials hold great promise towards current and emergent technologies. We distinguish at least four categories of amorphous (glassy) materials: (i) metallic; (ii) thin films; (iii) organic and inorganic thermoplastics; and (iv) amorphous permanent networks. Some fundamental questions about the atomic arrangements remain unresolved. This paper focuses on the models of atomic arrangements in amorphous materials. The earliest ideas of Bernal on the structure of liquids were followed by experiments and computer models for the packing of spheres. Modern approach is to carry out computer simulations with prediction that can be tested by experiments. A geometrical concept of an ideal amorphous solid is presented as a novel contribution to the understanding of atomic arrangements in amorphous solids. PMID:28824158

Composite structural materials. [fiber reinforced composites for aircraft structures

NASA Technical Reports Server (NTRS)

Ansell, G. S.; Loewy, R. G.; Wiberly, S. E.

1981-01-01

Physical properties of fiber reinforced composites; structural concepts and analysis; manufacturing; reliability; and life prediction are subjects of research conducted to determine the long term integrity of composite aircraft structures under conditions pertinent to service use. Progress is reported in (1) characterizing homogeneity in composite materials; (2) developing methods for analyzing composite materials; (3) studying fatigue in composite materials; (4) determining the temperature and moisture effects on the mechanical properties of laminates; (5) numerically analyzing moisture effects; (6) numerically analyzing the micromechanics of composite fracture; (7) constructing the 727 elevator attachment rib; (8) developing the L-1011 engine drag strut (CAPCOMP 2 program); (9) analyzing mechanical joints in composites; (10) developing computer software; and (11) processing science and technology, with emphasis on the sailplane project.

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.

Dielectric Characteristics of Microstructural Changes and Property Evolution in Engineered Materials

NASA Astrophysics Data System (ADS)

Clifford, Jallisa Janet

Heterogeneous materials are increasingly used in a wide range of applications such as aerospace, civil infrastructure, fuel cells and many others. The ability to take properties from two or more materials to create a material with properties engineered to needs is always very attractive. Hence heterogeneous materials are evolving into more complex formulations in multiple disciplines. Design of microstructure at multiple scales control the global functional properties of these materials and their structures. However, local microstructural changes do not directly cause a proportional change to the global properties (such as strength and stiffness). Instead, local changes follow an evolution process including significant interactions. Therefore, in order to understand property evolution of engineered materials, microstructural changes need to be effectively captured. Characterizing these changes and representing them by material variables will enable us to further improve our material level understanding. In this work, we will demonstrate how microstructural features of heterogeneous materials can be described quantitatively using broadband dielectric spectroscopy (BbDS). The frequency dependent dielectric properties can capture the change in material microstructure and represent these changes in terms of material variables, such as complex permittivity. These changes in terms of material properties can then be linked to a number of different conditions, such as increasing damage due to impact or fatigue. Two different broadband dielectric spectroscopy scanning modes are presented: bulk measurements and continuous scanning to measure dielectric property change as a function of position across the specimen. In this study, we will focus on ceramic materials and fiber reinforced polymer matrix composites as test bed material systems. In the first part of the thesis, we will present how different micro-structural design of porous ceramic materials can be captured quantitatively using BbDS. These materials are typically used in solid oxide fuel cells (SOFC). Results show significant effect of microstructural design on material properties at multiple temperatures (up to 800 °C). In the later part of the thesis, we will focus on microstructural changes of fiber reinforced composite materials due to impact and static loading. The changes in dielectric response can then be linked to the bulk mechanical properties of the material and various damage modes. Observing trends in dielectric response enables us to further determine local mechanisms and distribution of properties throughout the damaged specimens. A 3D X-ray microscope and a digital microscope have been used to visualize these changes in material microstructure and validate experimental observations. The increase in damage observed in the material microstructure can then also be linked to the changes in dielectric response. Results show that BbDS is an extremely useful tool for identifying microstructural changes within a heterogeneous material and particularly useful in relating remaining properties. Dielectric material variables can be used directly in property degradation laws and help develop a framework for future predictive modeling methodologies.

Electrostatic Levitation for Studies of Additive Manufactured Materials

NASA Technical Reports Server (NTRS)

SanSoucie, Michael P.; Rogers, Jan R.; Tramel, Terri

2014-01-01

The electrostatic levitation (ESL) laboratory at NASA's Marshall Space Flight Center is a unique facility for investigators studying high temperature materials. The laboratory boasts two levitators in which samples can be levitated, heated, melted, undercooled, and resolidified. Electrostatic levitation minimizes gravitational effects and allows materials to be studied without contact with a container or instrumentation. The lab also has a high temperature emissivity measurement system, which provides normal spectral and normal total emissivity measurements at use temperature. The ESL lab has been instrumental in many pioneering materials investigations of thermophysical properties, e.g., creep measurements, solidification, triggered nucleation, and emissivity at high temperatures. Research in the ESL lab has already led to the development of advanced high temperature materials for aerospace applications, coatings for rocket nozzles, improved medical and industrial optics, metallic glasses, ablatives for reentry vehicles, and materials with memory. Modeling of additive manufacturing materials processing is necessary for the study of their resulting materials properties. In addition, the modeling of the selective laser melting processes and its materials property predictions are also underway. Unfortunately, there is very little data for the properties of these materials, especially of the materials in the liquid state. Some method to measure thermophysical properties of additive manufacturing materials is necessary. The ESL lab is ideal for these studies. The lab can provide surface tension and viscosity of molten materials, density measurements, emissivity measurements, and even creep strength measurements. The ESL lab can also determine melting temperature, surface temperatures, and phase transition temperatures of additive manufactured materials. This presentation will provide background on the ESL lab and its capabilities, provide an approach to using the ESL in supporting the development and modeling of the selective laser melting process for metals, and provide an overview of the results to date.

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.

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems.

PubMed

Grisafi, Andrea; Wilkins, David M; Csányi, Gábor; Ceriotti, Michele

2018-01-19

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and transferability of these models are increased significantly by encoding into the learning procedure the fundamental symmetries of rotational and permutational invariance of scalar properties. However, the prediction of tensorial properties requires that the model respects the appropriate geometric transformations, rather than invariance, when the reference frame is rotated. We introduce a formalism that extends existing schemes and makes it possible to perform machine learning of tensorial properties of arbitrary rank, and for general molecular geometries. To demonstrate it, we derive a tensor kernel adapted to rotational symmetry, which is the natural generalization of the smooth overlap of atomic positions kernel commonly used for the prediction of scalar properties at the atomic scale. The performance and generality of the approach is demonstrated by learning the instantaneous response to an external electric field of water oligomers of increasing complexity, from the isolated molecule to the condensed phase.

Tensile and compressive modulus of elasticity of pultruded fiber-reinforced polymer composite materials

NASA Astrophysics Data System (ADS)

Lee, J. H.; Kim, S. H.; Park, J. K.; Choi, W. C.; Yoon, S. J.

2018-06-01

Many researches focused on the mechanical properties of steel and concrete have been carried out for applications in the construction industry. However, in order to clarify the mechanical properties of pultruded fiber-reinforced polymer (PFRP) structural members for construction, testing is needed. Deriving the mechanical properties of PFRP structural members through testing is difficult, however, because some members cannot be tested easily due to their cross-section dimensions. This paper reports a part of studies that attempt to present conservative results in the case of members that cannot be tested reasonably. The authors obtained and compared experimental and theoretical modulus of elasticity values. If the mechanical properties of PFRP members can be predicted using reasonable and conservative values, then the structure can be designed economically and safely even in the early design stages. To this end, this paper proposes a strain energy approach as a conservative and convenient way to predict the mechanical properties of PFRP structural members. The strain energy data obtained can be used to predict the mechanical properties of PFRP members in the construction field.

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

NASA Astrophysics Data System (ADS)

Grisafi, Andrea; Wilkins, David M.; Csányi, Gábor; Ceriotti, Michele

2018-01-01

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and transferability of these models are increased significantly by encoding into the learning procedure the fundamental symmetries of rotational and permutational invariance of scalar properties. However, the prediction of tensorial properties requires that the model respects the appropriate geometric transformations, rather than invariance, when the reference frame is rotated. We introduce a formalism that extends existing schemes and makes it possible to perform machine learning of tensorial properties of arbitrary rank, and for general molecular geometries. To demonstrate it, we derive a tensor kernel adapted to rotational symmetry, which is the natural generalization of the smooth overlap of atomic positions kernel commonly used for the prediction of scalar properties at the atomic scale. The performance and generality of the approach is demonstrated by learning the instantaneous response to an external electric field of water oligomers of increasing complexity, from the isolated molecule to the condensed phase.

Mechanistic materials modeling for nuclear fuel performance

DOE PAGES

Tonks, Michael R.; Andersson, David; Phillpot, Simon R.; ...

2017-03-15

Fuel performance codes are critical tools for the design, certification, and safety analysis of nuclear reactors. However, their ability to predict fuel behavior under abnormal conditions is severely limited by their considerable reliance on empirical materials models correlated to burn-up (a measure of the number of fission events that have occurred, but not a unique measure of the history of the material). In this paper, we propose a different paradigm for fuel performance codes to employ mechanistic materials models that are based on the current state of the evolving microstructure rather than burn-up. In this approach, a series of statemore » variables are stored at material points and define the current state of the microstructure. The evolution of these state variables is defined by mechanistic models that are functions of fuel conditions and other state variables. The material properties of the fuel and cladding are determined from microstructure/property relationships that are functions of the state variables and the current fuel conditions. Multiscale modeling and simulation is being used in conjunction with experimental data to inform the development of these models. Finally, this mechanistic, microstructure-based approach has the potential to provide a more predictive fuel performance capability, but will require a team of researchers to complete the required development and to validate the approach.« less

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.

Simple approach for high-contrast optical imaging and characterization of graphene-based sheets.

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

Jung, I.; Pelton, M.; Piner, R.

2007-12-01

A simple optical method is presented for identifying and measuring the effective optical properties of nanometer-thick, graphene-based materials, based on the use of substrates consisting of a thin dielectric layer on silicon. High contrast between the graphene-based materials and the substrate is obtained by choosing appropriate optical properties and thickness of the dielectric layer. The effective refractive index and optical absorption coefficient of graphene oxide, thermally reduced graphene oxide, and graphene are obtained by comparing the predicted and measured contrasts.

Quantitative ultrasonic evaluation of engineering properties in metals, composites and ceramics

NASA Technical Reports Server (NTRS)

Vary, A.

1980-01-01

Ultrasonic technology from the perspective of nondestructive evaluation approaches to material strength prediction and property verification is reviewed. Emergent advanced technology involving quantitative ultrasonic techniques for materials characterization is described. Ultrasonic methods are particularly useful in this area because they involve mechanical elastic waves that are strongly modulated by the same morphological factors that govern mechanical strength and dynamic failure processes. It is emphasized that the technology is in its infancy and that much effort is still required before all the available techniques can be transferred from laboratory to industrial environments.

An investigation of the microstructure, mechanical properties, and tribological performance of ultra high molecular weight polyethylene for applications in total joint arthroplasty

NASA Astrophysics Data System (ADS)

van Citters, Douglas W.

Ultra high molecular weight polyethylene (UHMWPE) is the most common bearing material in joint arthroplasty due to its biocompatibility, its wear resistance, and its mechanical toughness. Despite the favorable properties of UHMWPE and its success as a biomaterial, billions of dollars are spent annually to revise tens of thousands of failed artificial joints. Over half of these revision procedures are related to mechanical failure of the polymer bearing or osteolysis resulting from polymer wear. Contemporary material processing steps involving thermal treatment and/or radiation treatment seek to improve outcomes through improving the tribological properties of UHMWPE. However, it is widely recognized that achieving wear resistance through radiation-induced crosslinking comes at the cost of reduced mechanical properties. Moreover, current wear theories for orthopaedic UHMWPE are incomplete in that they predict zero wear in the absence of crossing motion. Wear nonetheless occurs in linear reciprocation, necessitating an alternate theory. The present work explains the effects of thermal treatments and radiation treatments on the properties of GUR1050 UHMWPE. A test matrix allows comparisons of different treatments across different test platforms. Characterization techniques include DSC, FTIR spectroscopy, tensile testing, x-ray diffraction, and electron microscopy. A novel quantitative stereology technique is developed to quantify crystallite size in the semicrystalline material. Seven clinically relevant materials are subjected to rolling-sliding tribotesting to determine polyethylene wear behavior in linear reciprocation. The multi-station tribotester employed for this work enables high throughput testing, and the specimen geometry allows direct measurement of wear rates without a gravimetric soak control. The results of the material characterization tests can be used to accurately predict the rolling-sliding wear behavior of UHMWPE. Wear rate is directly related to crystallite size divided by the material yield strength. A modification of the delamination theory of wear is proposed to explain the wear mechanism. The results and conclusions of the present study can be used to specify future UHMWPE treatments that might eliminate a toughness-reducing radiation dose while improving the wear properties of the polymer. Such treatments would improve the in vivo performance of UHMWPE and hence would improve orthopaedic surgery outcomes.

Application of strainrange partitioning to the prediction of MPC creep-fatigue data for 2 1/4 Cr-1Mo steel

NASA Technical Reports Server (NTRS)

Saltsman, J. F.; Halford, G. R.

1976-01-01

Strainrange partitioning is used to predict the long time cyclic lives of the metal properties council (MPC) creep-fatigue interspersion and cyclic creep-rupture tests conducted with annealed 2 1/4 Cr-1Mo steel. Observed lives agree with predicted lives within factors of two. The strainrange partitioning life relations used for the long time predictions were established from short time creep-fatigue data generated at NASA-Lewis on the same heat of material.

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.

Variations on a theme - the evolution of hydrocarbon solids. I. Compositional and spectral modelling - the eRCN and DG models

NASA Astrophysics Data System (ADS)

Jones, A. P.

2012-04-01

Context. The compositional properties of hydrogenated amorphous carbons are known to evolve in response to the local conditions. Aims: We present a model for low-temperature, amorphous hydrocarbon solids, based on the microphysical properties of random and defected networks of carbon and hydrogen atoms, that can be used to study and predict the evolution of their properties in the interstellar medium. Methods: We adopt an adaptable and prescriptive approach to model these materials, which is based on a random covalent network (RCN) model, extended here to a full compositional derivation (the eRCN model), and a defective graphite (DG) model for the hydrogen poorer materials where the eRCN model is no longer valid. Results: We provide simple expressions that enable the determination of the structural, infrared and spectral properties of amorphous hydrocarbon grains as a function of the hydrogen atomic fraction, XH. Structural annealing, resulting from hydrogen atom loss, results in a transition from H-rich, aliphatic-rich to H-poor, aromatic-rich materials. Conclusions: The model predicts changes in the optical properties of hydrogenated amorphous carbon dust in response to the likely UV photon-driven and/or thermal annealing processes resulting, principally, from the radiation field in the environment. We show how this dust component will evolve, compositionally and structurally in the interstellar medium in response to the local conditions. Appendices A and B are available in electronic form at http://www.aanda.org

Characterization of viscoelastic response and damping of composite materials used in flywheel rotors

NASA Astrophysics Data System (ADS)

Chen, Jianmin

The long-term goal for spacecraft flywheel systems with higher energy density at the system level requires new and innovative composite material concepts. Multi-Direction Composite (MDC) offers significant advantages over traditional filament-wound and multi-ring press-fit filament-wound wheels in providing higher energy density (i.e., less mass), better crack resistance, and enhanced safety. However there is a lack of systematic characterization for dynamic properties of MDC composite materials. In order to improve the flywheel materials reliability, durability and life time, it is very important to evaluate the time dependent aging effects and damping properties of MDC material, which are significant dynamic parameter for vibration and sound control, fatigue endurance, and impact resistance. The physical aging effects are quantified based on a set of creep curves measured at different aging time or different aging temperature. One parameter (tau) curve fit was proposed to represent the relationship of aging time and aging temperature between different master curves. The long term mechanical behavior was predicted by obtained master curves. The time and temperature shift factors of matrix were obtained from creep curves and the aging time shift rate were calculated. The aging effects on composite are obtained from experiments and compared with prediction. The mechanical quasi-behavior of MDC composite was analyzed. The correspondence principle was used to relate quasi-static elastic properties of composite materials to time-dependent properties of its constituent materials (i.e., fiber and matrix). The Prony series combined with the multi-data fitting method was applied to inverse Laplace transform and to calculate the time dependent stiffness matrix effectively. Accelerated time-dependent deformation of two flywheel rim designs were studied for a period equivalent to 31 years and are compared with hoop reinforcement only composite. Damping of pure resin and T700/epoxy composite lamina and laminate in longitudinal and transverse directions were investigated experimentally and analytically. The effect of aging on damping was also studied by placing samples at 60°C in an oven for extended periods. Damping master curves versus frequency were constructed from individual curves at different temperatures based on the Arrhenius equation. The damping response of the composite lamina was used to predict the response of laminate composites. Analytical results give close numerical values to experimental results from damping of cantilever beam laminated composite samples.

Thermal and Chemical Characterization of Composite Materials. MSFC Center Director's Discretionary Fund Final Report, Project No. ED36-18

NASA Technical Reports Server (NTRS)

Stanley, D. C.; Huff, T. L.

2003-01-01

The purpose of this research effort was to: (1) provide a concise and well-defined property profile of current and developing composite materials using thermal and chemical characterization techniques and (2) optimize analytical testing requirements of materials. This effort applied a diverse array of methodologies to ascertain composite material properties. Often, a single method of technique will provide useful, but nonetheless incomplete, information on material composition and/or behavior. To more completely understand and predict material properties, a broad-based analytical approach is required. By developing a database of information comprised of both thermal and chemical properties, material behavior under varying conditions may be better understood. THis is even more important in the aerospace community, where new composite materials and those in the development stage have little reference data. For example, Fourier transform infrared (FTIR) spectroscopy spectral databases available for identification of vapor phase spectra, such as those generated during experiments, generally refer to well-defined chemical compounds. Because this method renders a unique thermal decomposition spectral pattern, even larger, more diverse databases, such as those found in solid and liquid phase FTIR spectroscopy libraries, cannot be used. By combining this and other available methodologies, a database specifically for new materials and materials being developed at Marshall Space Flight Center can be generated . In addition, characterizing materials using this approach will be extremely useful in the verification of materials and identification of anomalies in NASA-wide investigations.

Deciphering chemical order/disorder and material properties at the single-atom level.

PubMed

Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

Modeling and Testing of the Viscoelastic Properties of a Graphite Nanoplatelet/Epoxy Composite

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.

2005-01-01

In order to facilitate the interpretation of experimental data, a micromechanical modeling procedure is developed to predict the viscoelastic properties of a graphite nanoplatelet/epoxy composite as a function of volume fraction and nanoplatelet diameter. The predicted storage and loss moduli for the composite are compared to measured values from the same material using three test methods; Dynamical Mechanical Analysis, nanoindentation, and quasi-static tensile tests. In most cases, the model and experiments indicate that for increasing volume fractions of nanoplatelets, both the storage and loss moduli increase. Also, the results indicate that for nanoplatelet sizes above 15 microns, nanoindentation is capable of measuring properties of individual constituents of a composite system. Comparison of the predicted values to the measured data helps illustrate the relative similarities and differences between the bulk and local measurement techniques.

SU-E-T-424: Feasibility of 3D Printed Radiological Equivalent Customizable Tissue Like Materials

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

Johnson, D; Ferreira, C; Ahmad, S

Purpose: To investigate the feasibility of 3D printing CT# specific radiological equivalent tissue like materials. Methods: A desktop 3D printer was utilized to create a series of 3 cm x 3 cm x 2 cm PLA plastic blocks of varying fill densities. The fill pattern was selected to be hexagonal (Figure 1). A series of blocks was filled with paraffin and compared to a series filled with air. The blocks were evaluated with a “GE Lightspeed” 16 slice CT scanner and average CT# of the centers of the materials was determined. The attenuation properties of the subsequent blocks were alsomore » evaluated through their isocentric irradiation via “TrueBeam” accelerator under six beam energies. Blocks were placed upon plastic-water slabs of 4 cm in thickness assuring electronic equilibrium and data was collected via Sun Nuclear “Edge” diode detector. Relative changes in dose were compared with those predicted by Varian “Eclipse” TPS. Results: The CT# of 3D printed blocks was found to be a controllable variable. The fill material was able to narrow the range of variability in each sample. The attenuation of the block tracked with the density of the total fill structure. Assigned CT values in the TPS were seen to fall within an expected range predicted by the CT scans of the 3D printed blocks. Conclusion: We have demonstrated that it is possible to 3D print materials of varying tissue equivalencies, and that these materials have radiological properties that are customizable and predictable.« less

Differences in Tribological Behaviors upon Switching Fixed and Moving Materials of Tribo-pairs including Metal and Polymer.

PubMed

Xu, Aijie; Tian, Pengyi; Wen, Shizhu; Guo, Fei; Hu, Yueqiang; Jia, Wenpeng; Dong, Conglin; Tian, Yu

2017-10-12

The coefficient of friction (COF) between two materials is usually believed to be an intrinsic property of the materials themselves. In this study, metals of stainless steel (304) and brass (H62), and polymers of polypropylene (PP) and polytetrafluoroethylene (PTFE) were tested on a standard ball-on-three-plates test machine. Significantly different tribological behaviors were observed when fixed and moving materials of tribo-pairs (metal/polymer) were switched. As an example, under the same applied load and rotating speed, the COF (0.49) between a rotating PP ball and three fixed H62 plates was approximately 2.3 times higher than that between switched materials of tribo-pairs. Meanwhile, the COF between H62 and PTFE was relatively stable. The unexpected tribological behaviors were ascribed to the thermal and mechanical properties of tribo-pairs. Theoretical analysis revealed that the differences in the maximum local temperature between switching the fixed and moving materials of tribo-pairs were consistent with the differences in the tested COF. This result indicated the precise prediction of the COF of two materials is complexcity, and that thermal and mechanical properties should be properly considered in designing tribo-pairs, because these properties may significantly affect tribological performance.

The Effect of Fiber Strength Stochastics and Local Fiber Volume Fraction on Multiscale Progressive Failure of Composites

NASA Technical Reports Server (NTRS)

Ricks, Trenton M.; Lacy, Jr., Thomas E.; Bednarcyk, Brett A.; Arnold, Steven M.

2013-01-01

Continuous fiber unidirectional polymer matrix composites (PMCs) can exhibit significant local variations in fiber volume fraction as a result of processing conditions that can lead to further local differences in material properties and failure behavior. In this work, the coupled effects of both local variations in fiber volume fraction and the empirically-based statistical distribution of fiber strengths on the predicted longitudinal modulus and local tensile strength of a unidirectional AS4 carbon fiber/ Hercules 3502 epoxy composite were investigated using the special purpose NASA Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC); local effective composite properties were obtained by homogenizing the material behavior over repeating units cells (RUCs). The predicted effective longitudinal modulus was relatively insensitive to small (8%) variations in local fiber volume fraction. The composite tensile strength, however, was highly dependent on the local distribution in fiber strengths. The RUC-averaged constitutive response can be used to characterize lower length scale material behavior within a multiscale analysis framework that couples the NASA code FEAMAC and the ABAQUS finite element solver. Such an approach can be effectively used to analyze the progressive failure of PMC structures whose failure initiates at the RUC level. Consideration of the effect of local variations in constituent properties and morphologies on progressive failure of PMCs is a central aspect of the application of Integrated Computational Materials Engineering (ICME) principles for composite materials.

Resolving the structure of Ti 3C 2T x MXenes through multilevel structural modeling of the atomic pair distribution function

DOE PAGES

Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; ...

2015-12-08

MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and great promise in energy storage and many other applications. But, a complex surface chemistry and small coherence length have been obstacles in some applications of MXenes, also limiting the accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti 3C 2T x MXenesmore » (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. We present the true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed “third-generation” structure model. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical, and functional properties of Ti 3C 2-based MXenes. Moreover, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical, and other properties. Finally, we suggest that the multilevel structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.« less

Prediction of Environmental Impact of High-Energy Materials with Atomistic Computer Simulations

DTIC Science & Technology

2010-11-01

from a training set of compounds. Other methods include Quantitative Struc- ture-Activity Relationship ( QSAR ) and Quantitative Structure-Property...26 28 the development of QSPR/ QSAR models, in contrast to boiling points and critical parameters derived from empirical correlations, to improve...Quadratic Configuration Interaction Singles Doubles QSAR Quantitative Structure-Activity Relationship QSPR Quantitative Structure-Property

Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iâ

Treesearch

Fernando L. Dri; Xiawa Wu; Robert J. Moon; Ashlie Martini; Pablo D. Zavattieri

2015-01-01

Molecular dynamics simulation is commonly used to study the properties of nanocellulose-based materials at the atomic scale. It is well known that the accuracy of these simulations strongly depends on the force field that describes energetic interactions. However, since there is no force field developed specifically for cellulose, researchers utilize models...

Probabilistic composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.

Chromatic Properties of Index of Refraction Gradients in Glass.

NASA Astrophysics Data System (ADS)

Ryan-Howard, Danette Patrice

The chromatic properties of index of refraction gradients have been predicted theoretically and verified experimentally. The use of these materials in the design of color corrected optical systems has been investigated and confirmed by the evaluation of two fabricated lenses. A model for the chromatic properties of gradient index materials has been developed. The index of refraction is calculated based on the composition of the material. Since the index of refraction and the conventional Abbe number change as a function of the composition of the glass, a gradient Abbe number and a partial dispersion are defined. Analysis of combinations of ion exchange pairs and glasses result in a wide range of gradient Abbe numbers and partial dispersions. These ranges can be further extended by using glasses which contain more than one exchange ion or by using mixed salt baths. The chromatic properties were measured with a multiple wavelength A.C. interferometer. The gradient Abbe numbers and partial dispersions for a number of samples were calculated. Evaluation of the samples showed that the index and dispersion data correlated well with that predicted by the model. Thin lens formulae for the paraxial axial color and secondary spectrum of a radial gradient singlet with curves were examined. The design of a single element 10x microscope objective verified the applicability of these formulae. The design of a two element 40x microscope objective showed that a six element diffraction limited 40x objective can be replaced with a two element system composed of one homogeneous lens and one gradient lens without sacrificing either monochromatic performance or color correction. A previously fabricated axial gradient collimator and a fabricated Wood element were evaluated. Correlation of the directly measured quantities, paraxial axial color, secondary spectrum and spherochromatism with the values predicted by the model verified that the predicted superior performance of gradient-index lenses can be obtained.

Tuning and predicting the wetting of nanoengineered material surface

NASA Astrophysics Data System (ADS)

Ramiasa-MacGregor, M.; Mierczynska, A.; Sedev, R.; Vasilev, K.

2016-02-01

The wetting of a material can be tuned by changing the roughness on its surface. Recent advances in the field of nanotechnology open exciting opportunities to control macroscopic wetting behaviour. Yet, the benchmark theories used to describe the wettability of macroscopically rough surfaces fail to fully describe the wetting behaviour of systems with topographical features at the nanoscale. To shed light on the events occurring at the nanoscale we have utilised model gradient substrata where surface nanotopography was tailored in a controlled and robust manner. The intrinsic wettability of the coatings was varied from hydrophilic to hydrophobic. The measured water contact angle could not be described by the classical theories. We developed an empirical model that effectively captures the experimental data, and further enables us to predict the wetting of surfaces with nanoscale roughness by considering the physical and chemical properties of the material. The fundamental insights presented here are important for the rational design of advanced materials having tailored surface nanotopography with predictable wettability.The wetting of a material can be tuned by changing the roughness on its surface. Recent advances in the field of nanotechnology open exciting opportunities to control macroscopic wetting behaviour. Yet, the benchmark theories used to describe the wettability of macroscopically rough surfaces fail to fully describe the wetting behaviour of systems with topographical features at the nanoscale. To shed light on the events occurring at the nanoscale we have utilised model gradient substrata where surface nanotopography was tailored in a controlled and robust manner. The intrinsic wettability of the coatings was varied from hydrophilic to hydrophobic. The measured water contact angle could not be described by the classical theories. We developed an empirical model that effectively captures the experimental data, and further enables us to predict the wetting of surfaces with nanoscale roughness by considering the physical and chemical properties of the material. The fundamental insights presented here are important for the rational design of advanced materials having tailored surface nanotopography with predictable wettability. Electronic supplementary information (ESI) available: Detailed characterization of the nanorough substrates and model derivation. See DOI: 10.1039/c5nr08329j

Constraining the physical properties of compositionally distinctive surfaces on Mars from overlapping THEMIS observations

NASA Astrophysics Data System (ADS)

Ahern, A.; Rogers, D.

2017-12-01

Better constraints on the physical properties (e.g. grain size, rock abundance, cohesion, porosity and amount of induration) of Martian surface materials can lead to greater understanding of outcrop origin (e.g. via sedimentary, effusive volcanic, pyroclastic processes). Many outcrop surfaces on Mars likely contain near-surface (<3 cm) vertical heterogeneity in physical properties due to thin sediment cover, induration, and physical weathering, that can obscure measurement of the bulk thermal conductivity of the outcrop materials just below. Fortunately, vertical heterogeneity within near-surface materials can result in unique, and possibly predictable, diurnal and seasonal temperature patterns. The KRC thermal model has been utilized in a number of previous studies to predict thermal inertia of surface materials on Mars. Here we use KRC to model surface temperatures from overlapping Mars Odyssey THEMIS surface temperature observations that span multiple seasons and local times, in order to constrain both the nature of vertical heterogeneity and the underlying outcrop thermal inertia for various spectrally distinctive outcrops on Mars. We utilize spectral observations from TES and CRISM to constrain the particle size of the uppermost surface. For this presentation, we will focus specifically on chloride-bearing units in Terra Sirenum and Meridiani Planum, as well as mafic and feldspathic bedrock locations with distinct spectral properties, yet uncertain origins, in Noachis Terra and Nili Fossae. We find that many of these surfaces exhibit variations in apparent thermal inertia with season and local time that are consistent with low thermal inertia materials overlying higher thermal inertia substrates. Work is ongoing to compare surface temperature measurements with modeled two-layer scenarios in order to constrain the top layer thickness and bottom layer thermal inertia. The information will be used to better interpret the origins of these distinctive outcrops.

Mechanical behavior of regular open-cell porous biomaterials made of diamond lattice unit cells.

PubMed

Ahmadi, S M; Campoli, G; Amin Yavari, S; Sajadi, B; Wauthle, R; Schrooten, J; Weinans, H; Zadpoor, A A

2014-06-01

Cellular structures with highly controlled micro-architectures are promising materials for orthopedic applications that require bone-substituting biomaterials or implants. The availability of additive manufacturing techniques has enabled manufacturing of biomaterials made of one or multiple types of unit cells. The diamond lattice unit cell is one of the relatively new types of unit cells that are used in manufacturing of regular porous biomaterials. As opposed to many other types of unit cells, there is currently no analytical solution that could be used for prediction of the mechanical properties of cellular structures made of the diamond lattice unit cells. In this paper, we present new analytical solutions and closed-form relationships for predicting the elastic modulus, Poisson׳s ratio, critical buckling load, and yield (plateau) stress of cellular structures made of the diamond lattice unit cell. The mechanical properties predicted using the analytical solutions are compared with those obtained using finite element models. A number of solid and porous titanium (Ti6Al4V) specimens were manufactured using selective laser melting. A series of experiments were then performed to determine the mechanical properties of the matrix material and cellular structures. The experimentally measured mechanical properties were compared with those obtained using analytical solutions and finite element (FE) models. It has been shown that, for small apparent density values, the mechanical properties obtained using analytical and numerical solutions are in agreement with each other and with experimental observations. The properties estimated using an analytical solution based on the Euler-Bernoulli theory markedly deviated from experimental results for large apparent density values. The mechanical properties estimated using FE models and another analytical solution based on the Timoshenko beam theory better matched the experimental observations. Copyright © 2014 Elsevier Ltd. All rights reserved.

First-Principles Studies of Structure-Property Relationships: Enabling Design of Functional Materials

NASA Astrophysics Data System (ADS)

Zhou, Qunfei

First-principles calculations based on quantum mechanics have been proved to be powerful for accurately regenerating experimental results, uncovering underlying myths of experimental phenomena, and accelerating the design of innovative materials. This work has been motivated by the demand to design next-generation thermionic emitting cathodes and techniques to allow for synthesis of photo-responsive polymers on complex surfaces with controlled thickness and patterns. For Os-coated tungsten thermionic dispenser cathodes, we used first-principles methods to explore the bulk and surface properties of W-Os alloys in order to explain the previously observed experimental phenomena that thermionic emission varies significantly with W-Os alloy composition. Meanwhile, we have developed a new quantum mechanical approach to quantitatively predict the thermionic emission current density from materials perspective without any semi-empirical approximations or complicated analytical models, which leads to better understanding of thermionic emission mechanism. The methods from this work could be used to accelerate the design of next-generation thermionic cathodes. For photoresponsive materials, we designed a novel type of azobenzene-containing monomer for light-mediated ring-opening metathesis polymerization (ROMP) toward the fabrication of patterned, photo-responsive polymers by controlling ring strain energy (RSE) of the monomer that drives ROMP. This allows for unprecedented remote, noninvasive, instantaneous spatial and temporal control of photo-responsive polymer deposition on complex surfaces.This work on the above two different materials systems showed the power of quantum mechanical calculations on predicting, understanding and discovering the structures and properties of both known and unknown materials in a fast, efficient and reliable way.

Towards the development of rapid screening techniques for shale gas core properties

NASA Astrophysics Data System (ADS)

Cave, Mark R.; Vane, Christopher; Kemp, Simon; Harrington, Jon; Cuss, Robert

2013-04-01

Shale gas has been produced for many years in the U.S.A. and forms around 8% of total their natural gas production. Recent testing for gas on the Fylde Coast in Lancashire UK suggests there are potentially large reserves which could be exploited. The increasing significance of shale gas has lead to the need for deeper understanding of shale behaviour. There are many factors which govern whether a particular shale will become a shale gas resource and these include: i) Organic matter abundance, type and thermal maturity; ii) Porosity-permeability relationships and pore size distribution; iii) Brittleness and its relationship to mineralogy and rock fabric. Measurements of these properties require sophisticated and time consuming laboratory techniques (Josh et al 2012), whereas rapid screening techniques could provide timely results which could improve the efficiency and cost effectiveness of exploration. In this study, techniques which are portable and provide rapid on-site measurements (X-ray Fluorescence (XRF) and Infra-red (IR) spectroscopy) have been calibrated against standard laboratory techniques (Rock-Eval 6 analyser-Vinci Technologies) and Powder whole-rock XRD analysis was carried out using a PANalytical X'Pert Pro series diffractometer equipped with a cobalt-target tube, X'Celerator detector and operated at 45kV and 40mA, to predict properties of potential shale gas material from core material from the Bowland shale Roosecote, south Cumbria. Preliminary work showed that, amongst various mineralogical and organic matter properties of the core, regression models could be used so that the total organic carbon content could be predicted from the IR spectra with a 95 percentile confidence prediction error of 0.6% organic carbon, the free hydrocarbons could be predicted with a 95 percentile confidence prediction error of 0.6 mgHC/g rock, the bound hydrocarbons could be predicted with a 95 percentile confidence prediction error of 2.4 mgHC/g rock, mica content with a 95 percentile confidence prediction error of 14% and quartz content with a 95 percentile confidence prediction error of 14% . References M. Josh *, L. Esteban, C. Delle Piane, J. Sarout, D.N. Dewhurst, M.B. Clennell 2012. Journal of Petroleum Science and Engineering , 88-89, 107-124.

Tuning Glass Transition in Polymer Nanocomposites with Functionalized Cellulose Nanocrystals through Nanoconfinement.

PubMed

Qin, Xin; Xia, Wenjie; Sinko, Robert; Keten, Sinan

2015-10-14

Cellulose nanocrystals (CNCs) exhibit impressive interfacial and mechanical properties that make them promising candidates to be used as fillers within nanocomposites. While glass-transition temperature (Tg) is a common metric for describing thermomechanical properties, its prediction is extremely difficult as it depends on filler surface chemistry, volume fraction, and size. Here, taking CNC-reinforced poly(methyl-methacrylate) (PMMA) nanocomposites as a relevant model system, we present a multiscale analysis that combines atomistic molecular dynamics (MD) surface energy calculations with coarse-grained (CG) simulations of relaxation dynamics near filler-polymer interfaces to predict composite properties. We discover that increasing the volume fraction of CNCs results in nanoconfinement effects that lead to an appreciation of the composite Tg provided that strong interfacial interactions are achieved, as in the case of TEMPO-mediated surface modifications that promote hydrogen bonding. The upper and lower bounds of shifts in Tg are predicted by fully accounting for nanoconfinement and interfacial properties, providing new insight into tuning these aspects in nanocomposite design. Our multiscale, materials-by-design framework is validated by recent experiments and breaks new ground in predicting, without any empirical parameters, key structure-property relationships for nanocomposites.

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.

PubMed

Michaelides, Angelos; Martinez, Todd J; Alavi, Ali; Kresse, Georg; Manby, Frederick R

2015-09-14

This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.

Predicting the mechanical properties of brittle porous materials with various porosity and pore sizes.

PubMed

Cui, Zhiwei; Huang, Yongmin; Liu, Honglai

2017-07-01

In this work, a micromechanical study using the lattice spring model (LSM) was performed to predict the mechanical properties of BPMs by simulation of the Brazilian test. Stress-strain curve and Weibull plot were analyzed for the determination of fracture strength and Weibull modulus. The presented model composed of linear elastic elements is capable of reproducing the non-linear behavior of BPMs resulting from the damage accumulation and provides consistent results which are in agreement with experimental measurements. Besides, it is also found that porosity shows significant impact on fracture strength while pore size dominates the Weibull modulus, which enables us to establish how choices made in the microstructure to meet the demand of brittle porous materials functioning in various operating conditions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Stability of phase transformation models for Ti-6Al-4V under cyclic thermal loading imposed during laser metal deposition

NASA Astrophysics Data System (ADS)

Klusemann, Benjamin; Bambach, Markus

2018-05-01

Processing conditions play a crucial role for the resulting microstructure and properties of the material. In particular, processing materials under non-equilibrium conditions can lead to a remarkable improvement of the final properties [1]. Additive manufacturing represents a specific process example considered in this study. Models for the prediction of residual stresses and microstructure in additive manufacturing processes, such as laser metal deposition, are being developed with huge efforts to support the development of materials and processes as well as to support process design [2-4]. Since the microstructure predicted after each heating and cooling cycle induced by the moving laser source enters the phase transformation kinetics and microstucture evolution of the subsequent heating and cooling cycle, a feed-back loop for the microstructure calculation is created. This calculation loop may become unstable so that the computed microstructure and related properties become very sensitive to small variations in the input parameters, e.g. thermal conductivity. In this paper, a model for phase transformation in Ti-6Al-4V, originally proposed by Charles Murgau et al. [5], is adopted and minimal adjusted concerning the decomposition of the martensite phase are made. This model is subsequently used to study the changes in the predictions of the different phase volume fractions during heating and cooling under the conditions of laser metal deposition with respect to slight variations in the thermal process history.

Micromechanics of Composite Materials Governed by Vector Constitutive Laws

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Aboudi, Jacob; Arnold, Steven M.

2017-01-01

The high-fidelity generalized method of cells micromechanics theory has been extended for the prediction of the effective property tensor and the corresponding local field distributions for composites whose constituents are governed by vector constitutive laws. As shown, the shear analogy, which can predict effective transverse properties, is not valid in the general three-dimensional case. Consequently, a general derivation is presented that is applicable to both continuously and discontinuously reinforced composites with arbitrary vector constitutive laws and periodic microstructures. Results are given for thermal and electric problems, effective properties and local field distributions, ordered and random microstructures, as well as complex geometries including woven composites. Comparisons of the theory's predictions are made to test data, numerical analysis, and classical expressions from the literature. Further, classical methods cannot provide the local field distributions in the composite, and it is demonstrated that, as the percolation threshold is approached, their predictions are increasingly unreliable. XXXX It has been observed that the bonding between the fibers and matrix in composite materials can be imperfect. In the context of thermal conductivity, such imperfect interfaces have been investigated in micromechanical models by Dunn and Taya (1993), Duan and Karihaloo (2007), Nan et al. (1997) and Hashin (2001). The present HFGMC micromechanical method, derived for perfectly bonded composite materials governed by vector constitutive laws, can be easily generalized to include the effects of weak bonding between the constituents. Such generalizations, in the context of the mechanical micromechanics problem, involve introduction of a traction-separation law at the fiber/matrix interface and have been presented by Aboudi (1987), Bednarcyk and Arnold (2002), Bednarcyk et al. (2004) and Aboudi et al. (2013) and will be addressed in the future.

Hyperspectral target detection analysis of a cluttered scene from a virtual airborne sensor platform using MuSES

NASA Astrophysics Data System (ADS)

Packard, Corey D.; Viola, Timothy S.; Klein, Mark D.

2017-10-01

The ability to predict spectral electro-optical (EO) signatures for various targets against realistic, cluttered backgrounds is paramount for rigorous signature evaluation. Knowledge of background and target signatures, including plumes, is essential for a variety of scientific and defense-related applications including contrast analysis, camouflage development, automatic target recognition (ATR) algorithm development and scene material classification. The capability to simulate any desired mission scenario with forecast or historical weather is a tremendous asset for defense agencies, serving as a complement to (or substitute for) target and background signature measurement campaigns. In this paper, a systematic process for the physical temperature and visible-through-infrared radiance prediction of several diverse targets in a cluttered natural environment scene is presented. The ability of a virtual airborne sensor platform to detect and differentiate targets from a cluttered background, from a variety of sensor perspectives and across numerous wavelengths in differing atmospheric conditions, is considered. The process described utilizes the thermal and radiance simulation software MuSES and provides a repeatable, accurate approach for analyzing wavelength-dependent background and target (including plume) signatures in multiple band-integrated wavebands (multispectral) or hyperspectrally. The engineering workflow required to combine 3D geometric descriptions, thermal material properties, natural weather boundary conditions, all modes of heat transfer and spectral surface properties is summarized. This procedure includes geometric scene creation, material and optical property attribution, and transient physical temperature prediction. Radiance renderings, based on ray-tracing and the Sandford-Robertson BRDF model, are coupled with MODTRAN for the inclusion of atmospheric effects. This virtual hyperspectral/multispectral radiance prediction methodology has been extensively validated and provides a flexible process for signature evaluation and algorithm development.

Mechanical exfoliation of two-dimensional materials

NASA Astrophysics Data System (ADS)

Gao, Enlai; Lin, Shao-Zhen; Qin, Zhao; Buehler, Markus J.; Feng, Xi-Qiao; Xu, Zhiping

2018-06-01

Two-dimensional materials such as graphene and transition metal dichalcogenides have been identified and drawn much attention over the last few years for their unique structural and electronic properties. However, their rise begins only after these materials are successfully isolated from their layered assemblies or adhesive substrates into individual monolayers. Mechanical exfoliation and transfer are the most successful techniques to obtain high-quality single- or few-layer nanocrystals from their native multi-layer structures or their substrate for growth, which involves interfacial peeling and intralayer tearing processes that are controlled by material properties, geometry and the kinetics of exfoliation. This procedure is rationalized in this work through theoretical analysis and atomistic simulations. We propose a criterion to assess the feasibility for the exfoliation of two-dimensional sheets from an adhesive substrate without fracturing itself, and explore the effects of material and interface properties, as well as the geometrical, kinetic factors on the peeling behaviors and the torn morphology. This multi-scale approach elucidates the microscopic mechanism of the mechanical processes, offering predictive models and tools for the design of experimental procedures to obtain single- or few-layer two-dimensional materials and structures.

Comprehension of the Electric Polarization as a Function of Low Temperature

NASA Astrophysics Data System (ADS)

Liu, Changshi

2017-01-01

Polarization response to warming plays an increasingly important role in a number of ferroelectric memory devices. This paper reports on the theoretical explanation of the relationship between polarization and temperature. According to the Fermi-Dirac distribution, the basic property of electric polarization response to temperature in magnetoelectric multiferroic materials is theoretically analyzed. The polarization in magnetoelectric multiferroic materials can be calculated by low temperature using a phenomenological theory suggested in this paper. Simulation results revealed that the numerically calculated results are in good agreement with experimental results of some inhomogeneous multiferroic materials. Numerical simulations have been performed to investigate the influences of both electric and magnetic fields on the polarization in magnetoelectric multiferroic materials. Furthermore, polarization behavior of magnetoelectric multiferroic materials can be predicted by low temperature, electric field and magnetic induction using only one function. The calculations offer an insight into the understanding of the effects of heating and magnetoelectric field on electrical properties of multiferroic materials and offer a potential to use similar methods to analyze electrical properties of other memory devices.

Bayesian molecular design with a chemical language model

NASA Astrophysics Data System (ADS)

Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

2017-04-01

The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

Bayesian molecular design with a chemical language model.

PubMed

Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

2017-04-01

The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

An Approach to Stochastic Peridynamic Theory.

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

Demmie, Paul N.

In many material systems, man-made or natural, we have an incomplete knowledge of geometric or material properties, which leads to uncertainty in predicting their performance under dynamic loading. Given the uncertainty and a high degree of spatial variability in properties of materials subjected to impact, a stochastic theory of continuum mechanics would be useful for modeling dynamic response of such systems. Peridynamic theory is such a theory. It is formulated as an integro- differential equation that does not employ spatial derivatives, and provides for a consistent formulation of both deformation and failure of materials. We discuss an approach to stochasticmore » peridynamic theory and illustrate the formulation with examples of impact loading of geological materials with uncorrelated or correlated material properties. We examine wave propagation and damage to the material. The most salient feature is the absence of spallation, referred to as disorder toughness, which generalizes similar results from earlier quasi-static damage mechanics. Acknowledgements This research was made possible by the support from DTRA grant HDTRA1-08-10-BRCWM. I thank Dr. Martin Ostoja-Starzewski for introducing me to the mechanics of random materials and collaborating with me throughout and after this DTRA project.« less

Two-Level Weld-Material Homogenization for Efficient Computational Analysis of Welded Structure Blast-Survivability

NASA Astrophysics Data System (ADS)

Grujicic, M.; Arakere, G.; Hariharan, A.; Pandurangan, B.

2012-06-01

The introduction of newer joining technologies like the so-called friction-stir welding (FSW) into automotive engineering entails the knowledge of the joint-material microstructure and properties. Since, the development of vehicles (including military vehicles capable of surviving blast and ballistic impacts) nowadays involves extensive use of the computational engineering analyses (CEA), robust high-fidelity material models are needed for the FSW joints. A two-level material-homogenization procedure is proposed and utilized in this study to help manage computational cost and computer storage requirements for such CEAs. The method utilizes experimental (microstructure, microhardness, tensile testing, and x-ray diffraction) data to construct: (a) the material model for each weld zone and (b) the material model for the entire weld. The procedure is validated by comparing its predictions with the predictions of more detailed but more costly computational analyses.

Force-field prediction of materials properties in metal-organic frameworks

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

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Force-field prediction of materials properties in metal-organic frameworks

DOE PAGES

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew; ...

2016-12-23

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Fatigue Strength Prediction for Titanium Alloy TiAl6V4 Manufactured by Selective Laser Melting

NASA Astrophysics Data System (ADS)

Leuders, Stefan; Vollmer, Malte; Brenne, Florian; Tröster, Thomas; Niendorf, Thomas

2015-09-01

Selective laser melting (SLM), as a metalworking additive manufacturing technique, received considerable attention from industry and academia due to unprecedented design freedom and overall balanced material properties. However, the fatigue behavior of SLM-processed materials often suffers from local imperfections such as micron-sized pores. In order to enable robust designs of SLM components used in an industrial environment, further research regarding process-induced porosity and its impact on the fatigue behavior is required. Hence, this study aims at a transfer of fatigue prediction models, established for conventional process-routes, to the field of SLM materials. By using high-resolution computed tomography, load increase tests, and electron microscopy, it is shown that pore-based fatigue strength predictions for a titanium alloy TiAl6V4 have become feasible. However, the obtained accuracies are subjected to scatter, which is probably caused by the high defect density even present in SLM materials manufactured following optimized processing routes. Based on thorough examination of crack surfaces and crack initiation sites, respectively, implications for optimization of prediction accuracy of the models in focus are deduced.

Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory

NASA Astrophysics Data System (ADS)

Zahedifar, Maedeh; Kratzer, Peter

2018-01-01

Various ab initio approaches to the band structure of A NiSn and A CoSb half-Heusler compounds (A = Ti, Zr, Hf) are compared and their consequences for the prediction of thermoelectric properties are explored. Density functional theory with the generalized-gradient approximation (GGA), as well as the hybrid density functional HSE06 and ab initio many-body perturbation theory in the form of the G W0 approach, are employed. The G W0 calculations confirm the trend of a smaller band gap (0.75 to 1.05 eV) in A NiSn compared to the A CoSb compounds (1.13 to 1.44 eV) already expected from the GGA calculations. While in A NiSn materials the G W0 band gap is 20% to 50% larger than in HSE06, the fundamental gap of A CoSb materials is smaller in G W0 compared to HSE06. This is because G W0 , similar to PBE, locates the valence band maximum at the L point of the Brillouin zone, whereas it is at the Γ point in the HSE06 calculations. The differences are attributed to the observation that the relative positions of the d levels of the transition metal atoms vary among the different methods. Using the calculated band structures and scattering rates taking into account the band effective masses at the extrema, the Seebeck coefficients, thermoelectric power factors, and figures of merit Z T are predicted for all six half-Heusler compounds. Comparable performance is predicted for the n -type A NiSn materials, whereas clear differences are found for the p -type A CoSb materials. Using the most reliable G W0 electronic structure, ZrCoSb is predicted to be the most efficient material with a power factor of up to 0.07 W/(K2 m) at a temperature of 600 K. We find strong variations among the different ab initio methods not only in the prediction of the maximum power factor and Z T value of a given material, but also in comparing different materials to each other, in particular in the p -type thermoelectric materials. Thus we conclude that the most elaborate, but also most costly G W0 method is required to perform a reliable computational search for the optimum material.

Multifunctional 2D- Materials: Selenides and Halides

NASA Technical Reports Server (NTRS)

Singh, N. B.; Su, Ching Hua; Arnold, Brad; Choa, Fow-Sen; Bohorfous, Sara

2016-01-01

Material is the key component and controls the performance of the detectors, devices and sensors. The materials design, processing, growth and fabrication of bulk and nanocrystals and fabrication into devices and sensors involve multidisciplinary team of experts. This places a large burden on the cost of the novel materials development. Due to this reason there is a big thrust for the prediction of multifunctionality of materials before design and development. Up to some extent design can achieve certain properties. In multinary materials processing is also a big factor. In this presentation, examples of two classes of industrially important materials will be described.

Prediction of threshold pain skin temperature from thermal properties of materials in contact.

PubMed

Stoll, A M; Chianta, M A; Piergallini, J R

1982-12-01

Aerospace design engineers have long sought concrete data with respect to the thermal safety of materials in contact with human skin. A series of studies on this subject has been completed and some of the results have been reported earlier. In these studies over 2,000 observations were made of pain threshold during contact with materials at elevated temperatures. Six materials were used representing the full range of thermal properties from good conductors to good insulators. Previous reports gave methods for determining the maximum permissible temperatures for any material in safe contact with bare skin for 1-5 s solely from a knowledge of its thermal properties. This report presents the comparison of the theoretical and experimental contact temperatures at pain threshold and provides a method for deriving the skin temperature productive of threshold pain from the thermal properties of any material within the range of those studies. Ratios reflecting the heat transfer coefficient associated with the materials in contact are related to their thermal properties so that the skin temperature at pain threshold may be determined from that calculated from heat transfer theory. Tabular and graphical representation of these data permits interpolation within the range of properties so that any material of known thermal conductivity, density and specific heat may be assessed with respect to its effect on the skin temperature during contact to the end point of pain. These data, in conjunction with those already reported, constitute a system for the complete assessment of the thermal aspects of practically any material suitable for construction and manufacturing applications with respect to safe contact with human skin.

Active Control Technology at NASA Langley Research Center

NASA Technical Reports Server (NTRS)

Antcliff, Richard R.; McGowan, Anna-Marie R.

2000-01-01

NASA Langley has a long history of attacking important technical opportunities from a broad base of supporting disciplines. The research and development at Langley in this subject area range from the test tube to the test flight. The information covered here will range from the development of innovative new materials, sensors and actuators, to the incorporation of smart sensors and actuators in practical devices, to the optimization of the location of these devices, to, finally, a wide variety of applications of these devices utilizing Langley's facilities and expertise. Advanced materials are being developed for sensors and actuators, as well as polymers for integrating smart devices into composite structures. Contributions reside in three key areas: computational materials; advanced piezoelectric materials; and integrated composite structures. The computational materials effort is focused on developing predictive tools for the efficient design of new materials with the appropriate combination of properties for next generation smart airframe systems. Research in the area of advanced piezoelectrics includes optimizing the efficiency, force output, use temperature, and energy transfer between the structure and device for both ceramic and polymeric materials. For structural health monitoring, advanced non-destructive techniques including fiber optics are being developed for detection of delaminations, cracks and environmental deterioration in aircraft structures. The computational materials effort is focused on developing predictive tools for the efficient design of new materials with the appropriate combination of properties for next generation smart airframe system. Innovative fabrication techniques processing structural composites with sensor and actuator integration are being developed.

Selecting polymers for two-phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature.

PubMed

Bacon, Stuart L; Peterson, Eric C; Daugulis, Andrew J; Parent, J Scott

2015-01-01

Two-phase partitioning bioreactor technology involves the use of a secondary immiscible phase to lower the concentration of cytotoxic solutes in the fermentation broth to subinhibitory levels. Although polymeric absorbents have attracted recent interest due to their low cost and biocompatibility, material selection requires the consideration of properties beyond those of small molecule absorbents (i.e., immiscible organic solvents). These include a polymer's (1) thermodynamic affinity for the target compound, (2) degree of crystallinity (wc ), and (3) glass transition temperature (Tg ). We have examined the capability of three thermodynamic models to predict the partition coefficient (PC) for n-butyric acid, a fermentation product, in 15 polymers. Whereas PC predictions for amorphous materials had an average absolute deviation (AAD) of ≥16%, predictions for semicrystalline polymers were less accurate (AAD ≥ 30%). Prediction errors were associated with uncertainties in determining the degree of crystallinity within a polymer and the effect of absorbed water on n-butyric acid partitioning. Further complications were found to arise for semicrystalline polymers, wherein strongly interacting solutes increased the polymer's absorptive capacity by actually dissolving the crystalline fraction. Finally, we determined that diffusion limitations may occur for polymers operating near their Tg , and that the Tg can be reduced by plasticization by water and/or solute. This study has demonstrated the impact of basic material properties that affects the performance of polymers as sequestering phases in TPPBs, and reflects the additional complexity of polymers that must be taken into account in material selection. © 2015 American Institute of Chemical Engineers.

Elasticity, strength, and toughness of single crystal silicon carbide, ultrananocrystalline diamond, and hydrogen-free tetrahedral amorphous carbon

NASA Astrophysics Data System (ADS)

Espinosa, H. D.; Peng, B.; Moldovan, N.; Friedmann, T. A.; Xiao, X.; Mancini, D. C.; Auciello, O.; Carlisle, J.; Zorman, C. A.; Merhegany, M.

2006-08-01

In this work, the authors report the mechanical properties of three emerging materials in thin film form: single crystal silicon carbide (3C-SiC), ultrananocrystalline diamond, and hydrogen-free tetrahedral amorphous carbon. The materials are being employed in micro- and nanoelectromechanical systems. Several reports addressed some of the mechanical properties of these materials but they are based in different experimental approaches. Here, they use a single testing method, the membrane deflection experiment, to compare these materials' Young's moduli, characteristic strengths, fracture toughnesses, and theoretical strengths. Furthermore, they analyze the applicability of Weibull theory [Proc. Royal Swedish Inst. Eng. Res. 153, 1 (1939); ASME J. Appl. Mech. 18, 293 (1951)] in the prediction of these materials' failure and document the volume- or surface-initiated failure modes by fractographic analysis. The findings are of particular relevance to the selection of micro- and nanoelectromechanical systems materials for various applications of interest.

Feasibility of using microencapsulated phase change materials as filler for improving low temperature performance of rubber sealing materials.

PubMed

Tiwari, Avinash; Shubin, Sergey N; Alcock, Ben; Freidin, Alexander B; Thorkildsen, Brede; Echtermeyer, Andreas T

2017-11-01

The feasibility of a novel composite rubber sealing material to improve sealing under transient cooling (in a so-called blowdown scenario) is investigated here. A composite of hydrogenated nitrile butadiene rubber (HNBR) filled with Micro Encapsulated Phase Change Materials (MEPCM) is described. The fillers contain phase change materials that release heat during the phase transformation from liquid to solid while cooling. This exotherm locally heats the rubber and may improve the function of the seal during a blowdown event. A representative HNBR-MEPCM composite was made and the critical thermal and mechanical properties were obtained by simulating the temperature distribution during a blowdown event. Simulations predict that the MEPCM composites can delay the temperature decrease in a region of the seal during the transient blowdown. A sensitivity analysis of material properties is also presented which highlights possible avenues of improvement of the MEPCMs for sealing applications.

First-Principles Modeling of Hydrogen Storage in Metal Hydride Systems

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

J. Karl Johnson

The objective of this project is to complement experimental efforts of MHoCE partners by using state-of-the-art theory and modeling to study the structure, thermodynamics, and kinetics of hydrogen storage materials. Specific goals include prediction of the heats of formation and other thermodynamic properties of alloys from first principles methods, identification of new alloys that can be tested experimentally, calculation of surface and energetic properties of nanoparticles, and calculation of kinetics involved with hydrogenation and dehydrogenation processes. Discovery of new metal hydrides with enhanced properties compared with existing materials is a critical need for the Metal Hydride Center of Excellence. Newmore » materials discovery can be aided by the use of first principles (ab initio) computational modeling in two ways: (1) The properties, including mechanisms, of existing materials can be better elucidated through a combined modeling/experimental approach. (2) The thermodynamic properties of novel materials that have not been made can, in many cases, be quickly screened with ab initio methods. We have used state-of-the-art computational techniques to explore millions of possible reaction conditions consisting of different element spaces, compositions, and temperatures. We have identified potentially promising single- and multi-step reactions that can be explored experimentally.« 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.

Characterizing ceramics and the interfacial adhesion to resin: I - The relationship of microstructure, composition, properties and fractography.

PubMed

Della Bona, Alvaro

2005-03-01

The appeal of ceramics as structural dental materials is based on their light weight, high hardness values, chemical inertness, and anticipated unique tribological characteristics. A major goal of current ceramic research and development is to produce tough, strong ceramics that can provide reliable performance in dental applications. Quantifying microstructural parameters is important to develop structure/property relationships. Quantitative microstructural analysis provides an association among the constitution, physical properties, and structural characteristics of materials. Structural reliability of dental ceramics is a major factor in the clinical success of ceramic restorations. Complex stress distributions are present in most practical conditions and strength data alone cannot be directly extrapolated to predict structural performance.

Mechanical Characterization and Modeling of ALUMINUM—EPOXY Particulate Composites with and Without Notches

NASA Astrophysics Data System (ADS)

Papanicolaou, G. C.; Xepapadaki, A. G.; Aggelakopoulos, G. A.

2008-08-01

The aim of the present investigation is to study both the influence of particle weight fraction (0-50%) and the effect of the notch length on the static mechanical properties of aluminium particle epoxy composites. Experimental results in both cases were compared with three different theoretical models [1-3], previously developed by the first author and presented in a series of publications First, for the evaluation of the maximum strength the particle sectioning model (PSM) was applied [1]. According to this model each particle is divided into an infinite number of coaxial cylinders and by applying Cox's theory the mean stress developed in each section of the particle may be calculated. Next, for the evaluation of the elastic modulus as a function of aluminium powder weight fraction, the interphase model [2] was applied. This model takes into account the existence of an interphase developed between the two main phases. The interphase constitutes an important parameter influencing the behavior of any composite material. The interphase layer which is developed in the area between the matrix and filler is characterized by different physico-chemical properties from those of the constituent phases and variable ones along its thickness. Predicted values were in satisfactory agreement with almost all percentages of aluminum particles. Finally, in the case of notches' length influence, the RPM (Residual Property Model) was applied. This model [3] can be applied for the description of the residual behaviour of materials after damage. As it has already been proved in previous publications, the model gives satisfactory predictions for the residual materials properties variations irrespectively of the cause of damage and the type of the material considered at the time. In the present case, the damage is in the form of a crack-like edge centered notch and the RPM model is applied to describe variations of static properties (i.e., bending modulus and bending strength) as a function of the notch length. In all cases predicted values showed a satisfactory agreement with experimental findings.

On the Use of Accelerated Test Methods for Characterization of Advanced Composite Materials

NASA Technical Reports Server (NTRS)

Gates, Thomas S.

2003-01-01

A rational approach to the problem of accelerated testing for material characterization of advanced polymer matrix composites is discussed. The experimental and analytical methods provided should be viewed as a set of tools useful in the screening of material systems for long-term engineering properties in aerospace applications. Consideration is given to long-term exposure in extreme environments that include elevated temperature, reduced temperature, moisture, oxygen, and mechanical load. Analytical formulations useful for predictive models that are based on the principles of time-based superposition are presented. The need for reproducible mechanisms, indicator properties, and real-time data are outlined as well as the methodologies for determining specific aging mechanisms.

Galileo Probe forebody thermal protection

NASA Technical Reports Server (NTRS)

Green, M. J.; Davy, W. C.

1981-01-01

Material response solutions for the forebody heat shield on the candidate 310-kg Galileo Probe are presented. A charring material ablation analysis predicts thermochemical surface recession, insulation thickness, and total required heat shield mass. Benchmark shock layer solutions provide the imposed entry heating environments on the ablating surface. Heat shield sizing results are given for a nominal entry into modeled nominal and cool-heavy Jovian atmospheres, and for two heat-shield property models. The nominally designed heat shield requires a mass of at least 126 kg and would require an additional 13 kg to survive entry into the less probable cool-heavy atmosphere. The material-property model with a 30% surface reflectance reduces these mass requirements by as much as 16%.

Effects of simulated space environment on Skylab parasol material

NASA Technical Reports Server (NTRS)

Slemp, W. S.

1974-01-01

A material consisting of ripstop nylon bonded to the Mylar side of aluminized Mylar film was used to construct the first Skylab parasol. The mechanical properties of elongation and tensile strength and the radiative properties of solar absorptance and thermal emittance were measured before and after exposure to simulated solar radiation at intensities of 1.0 and 3.5 solar constants for exposure times as long as 947 hours or 3316 equivalent solar hours. The accelerated testing indicated more severe degradation than was experienced in the real-time test (1 solar constant). The results predicted that this material could have given satisfactory performance throughout the planned lifetime of the Skylab workshop.

Novel polyelectrolyte complex based carbon nanotube composite architectures

NASA Astrophysics Data System (ADS)

Razdan, Sandeep

This study focuses on creating novel architectures of carbon nanotubes using polyelectrolytes. Polyelectrolytes are unique polymers possessing resident charges on the macromolecular chains. This property, along with their biocompatibility (true for most polymers used in this study) makes them ideal candidates for a variety of applications such as membranes, drug delivery systems, scaffold materials etc. Carbon nanotubes are also unique one-dimensional nanoscale materials that possess excellent electrical, mechanical and thermal properties owing to their small size, high aspect ratio, graphitic structure and strength arising from purely covalent bonds in the molecular structure. The present study tries to investigate the synthesis processes and material properties of carbon nanotube composites comprising of polyelectrolyte complexes. Carbon nanotubes are dispersed in a polyelectrolyte and are induced into taking part in a complexation process with two oppositely charged polyelectrolytes. The resulting stoichiometric precipitate is then drawn into fiber form and dried as such. The material properties of the carbon nanotube fibers were characterized and related to synthesis parameters and material interactions. Also, an effort was made to understand and predict fiber morphology resulting from the complexation and drawing process. The study helps to delineate the synthesis and properties of the said polyelectrolyte complex-carbon nanotube architectures and highlights useful properties, such as electrical conductivity and mechanical strength, which could make these structures promising candidates for a variety of applications.

CMC Property Variability and Life Prediction Methods for Turbine Engine Component Application

NASA Technical Reports Server (NTRS)

Cheplak, Matthew L.

2004-01-01

The ever increasing need for lower density and higher temperature-capable materials for aircraft engines has led to the development of Ceramic Matrix Composites (CMCs). Today's aircraft engines operate with >3000"F gas temperatures at the entrance to the turbine section, but unless heavily cooled, metallic components cannot operate above approx.2000 F. CMCs attempt to push component capability to nearly 2700 F with much less cooling, which can help improve engine efficiency and performance in terms of better fuel efficiency, higher thrust, and reduced emissions. The NASA Glenn Research Center has been researching the benefits of the SiC/SiC CMC for engine applications. A CMC is made up of a matrix material, fibers, and an interphase, which is a protective coating over the fibers. There are several methods or architectures in which the orientation of the fibers can be manipulated to achieve a particular material property objective as well as a particular component geometric shape and size. The required shape manipulation can be a limiting factor in the design and performance of the component if there is a lack of bending capability of the fiber as making the fiber more flexible typically sacrifices strength and other fiber properties. Various analysis codes are available (pcGINA, CEMCAN) that can predict the effective Young's Moduli, thermal conductivities, coefficients of thermal expansion (CTE), and various other properties of a CMC. There are also various analysis codes (NASAlife) that can be used to predict the life of CMCs under expected engine service conditions. The objective of this summer study is to utilize and optimize these codes for examining the tradeoffs between CMC properties and the complex fiber architectures that will be needed for several different component designs. For example, for the pcGINA code, there are six variations of architecture available. Depending on which architecture is analyzed, the user is able to specify the fiber tow size, tow spacing, weave parameter, and angle of orientation of fibers. By holding the volume fraction of the fibers constant, variations in tow spacing can be explored for different architectures. The CMC material properties are usually calculated assuming the component is manufactured perfectly. However, this is typically not the case so that a quantification of the material property variability is needed to account for processing and/or manufacturing imperfections. The overall inputs and outputs are presented using a regression software to rapidly investigate the tradeoffs associated with fiber architecture, material properties, and ultimately cost. This information is then propagated through lifing models and Larson-Miller data to assess timehemperature-dependent CMC strength. In addition, a first order cost estimation will be quantified from a current qualitative perspective. This cost estimation includes the manufacturing challenges, such as tooling, as well as the component cost for a particular application. Ultimately, a cost to performance ratio should be established that compares the effectiveness of CMCs to their current rival, nickel superalloys.

Organic Chemistry in Two Dimensions: Surface-Functionalized Polymers and Self-Assembled Monolayer Films

DTIC Science & Technology

1988-09-01

surfaces as components of materials . In particular, we hope to develop the ability to rationalize and predict the macroscooic properties of surfaces...of much of the current research in areas such as materials science, condensed matter and device physics, and polymer physical chemistry. Surface...6 Underlying our program in surface chemistry is a broad interest in the prop- erties of organic surfaces as components of materials . In particular

New Approach to Predict Hugoniot Properties of Explosives Materials

DTIC Science & Technology

2015-03-12

Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino-trinitrobenzene...experimental values. The four materials chosen are RDX, HMX , PETN and TATB. The detonation velocity is one of the key performance characteristics of energetic...were used and the gas products of reaction were assumed as an ideal gas. The four materials to be characterised are RDX, HMX , PETN and TATB and their

Progress Toward an Integration of Process-Structure-Property-Performance Models for "Three-Dimensional (3-D) Printing" of Titanium Alloys

NASA Astrophysics Data System (ADS)

Collins, P. C.; Haden, C. V.; Ghamarian, I.; Hayes, B. J.; Ales, T.; Penso, G.; Dixit, V.; Harlow, G.

2014-07-01

Electron beam direct manufacturing, synonymously known as electron beam additive manufacturing, along with other additive "3-D printing" manufacturing processes, are receiving widespread attention as a means of producing net-shape (or near-net-shape) components, owing to potential manufacturing benefits. Yet, materials scientists know that differences in manufacturing processes often significantly influence the microstructure of even widely accepted materials and, thus, impact the properties and performance of a material in service. It is important to accelerate the understanding of the processing-structure-property relationship of materials being produced via these novel approaches in a framework that considers the performance in a statistically rigorous way. This article describes the development of a process model, the assessment of key microstructural features to be incorporated into a microstructure simulation model, a novel approach to extract a constitutive equation to predict tensile properties in Ti-6Al-4V (Ti-64), and a probabilistic approach to measure the fidelity of the property model against real data. This integrated approach will provide designers a tool to vary process parameters and understand the influence on performance, enabling design and optimization for these highly visible manufacturing approaches.

Bioprospecting Finds the Toughest Biological Material: Extraordinary Silk from a Giant Riverine Orb Spider

PubMed Central

Agnarsson, Ingi; Kuntner, Matjaž; Blackledge, Todd A.

2010-01-01

Background Combining high strength and elasticity, spider silks are exceptionally tough, i.e., able to absorb massive kinetic energy before breaking. Spider silk is therefore a model polymer for development of high performance biomimetic fibers. There are over 41.000 described species of spiders, most spinning multiple types of silk. Thus we have available some 200.000+ unique silks that may cover an amazing breadth of material properties. To date, however, silks from only a few tens of species have been characterized, most chosen haphazardly as model organisms (Nephila) or simply from researchers' backyards. Are we limited to ‘blindly fishing’ in efforts to discover extraordinary silks? Or, could scientists use ecology to predict which species are likely to spin silks exhibiting exceptional performance properties? Methodology We examined the biomechanical properties of silk produced by the remarkable Malagasy ‘Darwin's bark spider’ (Caerostris darwini), which we predicted would produce exceptional silk based upon its amazing web. The spider constructs its giant orb web (up to 2.8 m2) suspended above streams, rivers, and lakes. It attaches the web to substrates on each riverbank by anchor threads as long as 25 meters. Dragline silk from both Caerostris webs and forcibly pulled silk, exhibits an extraordinary combination of high tensile strength and elasticity previously unknown for spider silk. The toughness of forcibly silked fibers averages 350 MJ/m3, with some samples reaching 520 MJ/m3. Thus, C. darwini silk is more than twice tougher than any previously described silk, and over 10 times better than Kevlar®. Caerostris capture spiral silk is similarly exceptionally tough. Conclusions Caerostris darwini produces the toughest known biomaterial. We hypothesize that this extraordinary toughness coevolved with the unusual ecology and web architecture of these spiders, decreasing the likelihood of bridgelines breaking and collapsing the web into the river. This hypothesis predicts that rapid change in material properties of silk co-occurred with ecological shifts within the genus, and can thus be tested by combining material science, behavioral observations, and phylogenetics. Our findings highlight the potential benefits of natural history–informed bioprospecting to discover silks, as well as other materials, with novel and exceptional properties to serve as models in biomimicry. PMID:20856804

On the relationships between hardness and the elastic and plastic properties of isotropic power-law hardening materials

NASA Astrophysics Data System (ADS)

Lan, Hongzhi; Venkatesh, T. A.

2014-01-01

A comprehensive understanding of the relationship between the hardness and the elastic and plastic properties for a wide range of materials is obtained by analysing the hardness characteristics (that are predicted by experimentally verified indentation analyses) of over 9000 distinct combinations of material properties that represent isotropic, homogeneous, power-law hardening metallic materials. Finite element analysis has been used to develop the indentation algorithms that provide the relationships between the elastic and plastic properties of the indented material and its indentation hardness. Based on computational analysis and virtual testing, the following observations are made. The hardness (H) of a material tends to increase with an increase in the elastic modulus (E), yield strength (σy) and the strain-hardening exponent (n). Several materials with different combinations of elastic and plastic properties can exhibit identical true hardness (for a particular indenter geometry/apex angle). In general, combinations of materials that exhibit relatively low elastic modulus and high yield strength or strain-hardening exponents and those that exhibit relatively high elastic modulus and low yield strength or strain-hardening exponents exhibit similar hardness properties. Depending on the strain-hardening characteristics of the indented material, (i.e. n = 0 or ?), the ratio H/σy ranges, respectively, from 2.2 to 2.6 or 2 to 20 (for indentations with a cone angle of 70.3°). The materials that have lower σy/E and higher n exhibit higher H/σy ratios. The commonly invoked relationship between hardness and the yield strength, i.e. H ≈ 3σy, is not generally valid or applicable for all power-law hardening materials. The indentation hardness of a power law hardening material can be taken as following the relationship H ≈ (2.1-2.8)σr where σr is the representative stress based on Tabor's representative strain for a wide range of materials.

DFT Studies of Semiconductor and Scintillator Detection Materials

NASA Astrophysics Data System (ADS)

Biswas, Koushik

2013-03-01

Efficient radiation detection technology is dependent upon the development of new semiconductor and scintillator materials with advanced capabilities. First-principles based approaches can provide vital information about the structural, electrical, optical and defect properties that will help develop new materials. In addition to the predictive power of modern density functional methods, these techniques can be used to establish trends in properties that may lead to identifying new materials with optimum properties. We will discuss the properties of materials that are of current interest both in the field of scintillators and room temperature semiconductor detectors. In case of semiconductors, binary compounds such as TlBr, InI, CdTe and recently developed ternary chalcohalide Tl6SeI4 will be discussed. Tl6SeI4 mixes a halide (TlI) with a chalcogenide (Tl2Se), which results in an intermediate band gap (1.86 eV) between that of TlI (2.75 eV) and Tl2Se (0.6 eV). For scintillators, we will discuss the case of the elpasolite compounds whose rich chemical compositions should enable the fine-tuning of the band gap and band edges to achieve high light yield and fast scintillation response.

Strain-cycling fatigue behavior of ten structural metals tested in liquid helium (4 K), in liquid nitrogen (78 K), and in ambient air (300 K)

NASA Technical Reports Server (NTRS)

Nachtigall, A. J.

1974-01-01

Strain-cycling fatigue behavior of 10 different structural alloys and metals was investigated in liquid helium (4 K), in liquid nitrogen (78 K), and in ambient air (300 K). At high cyclic lives, fatigue resistance increased with decreasing temperature for all the materials investigated. At low cyclic lives, fatigue resistance generally decreased with decreasing temperature for the materials investigated. Only for Inconel 718 did fatigue resistance increase with decreasing temperature over the entire life range investigated. Comparison of the experimental fatigue behavior with that predicted by the Manson method of universal slopes showed that the fatigue behavior of these materials can be predicted for cryogenic temperatures by using material tensile properties obtained at those same temperatures.

Identifying Structure-Property Relationships Through DREAM.3D Representative Volume Elements and DAMASK Crystal Plasticity Simulations: An Integrated Computational Materials Engineering Approach

NASA Astrophysics Data System (ADS)

Diehl, Martin; Groeber, Michael; Haase, Christian; Molodov, Dmitri A.; Roters, Franz; Raabe, Dierk

2017-05-01

Predicting, understanding, and controlling the mechanical behavior is the most important task when designing structural materials. Modern alloy systems—in which multiple deformation mechanisms, phases, and defects are introduced to overcome the inverse strength-ductility relationship—give raise to multiple possibilities for modifying the deformation behavior, rendering traditional, exclusively experimentally-based alloy development workflows inappropriate. For fast and efficient alloy design, it is therefore desirable to predict the mechanical performance of candidate alloys by simulation studies to replace time- and resource-consuming mechanical tests. Simulation tools suitable for this task need to correctly predict the mechanical behavior in dependence of alloy composition, microstructure, texture, phase fractions, and processing history. Here, an integrated computational materials engineering approach based on the open source software packages DREAM.3D and DAMASK (Düsseldorf Advanced Materials Simulation Kit) that enables such virtual material development is presented. More specific, our approach consists of the following three steps: (1) acquire statistical quantities that describe a microstructure, (2) build a representative volume element based on these quantities employing DREAM.3D, and (3) evaluate the representative volume using a predictive crystal plasticity material model provided by DAMASK. Exemplarily, these steps are here conducted for a high-manganese steel.

Ridge regression for predicting elastic moduli and hardness of calcium aluminosilicate glasses

NASA Astrophysics Data System (ADS)

Deng, Yifan; Zeng, Huidan; Jiang, Yejia; Chen, Guorong; Chen, Jianding; Sun, Luyi

2018-03-01

It is of great significance to design glasses with satisfactory mechanical properties predictively through modeling. Among various modeling methods, data-driven modeling is such a reliable approach that can dramatically shorten research duration, cut research cost and accelerate the development of glass materials. In this work, the ridge regression (RR) analysis was used to construct regression models for predicting the compositional dependence of CaO-Al2O3-SiO2 glass elastic moduli (Shear, Bulk, and Young’s moduli) and hardness based on the ternary diagram of the compositions. The property prediction over a large glass composition space was accomplished with known experimental data of various compositions in the literature, and the simulated results are in good agreement with the measured ones. This regression model can serve as a facile and effective tool for studying the relationship between the compositions and the property, enabling high-efficient design of glasses to meet the requirements for specific elasticity and hardness.

Materials Informatics: Statistical Modeling in Material Science.

PubMed

Yosipof, Abraham; Shimanovich, Klimentiy; Senderowitz, Hanoch

2016-12-01

Material informatics is engaged with the application of informatic principles to materials science in order to assist in the discovery and development of new materials. Central to the field is the application of data mining techniques and in particular machine learning approaches, often referred to as Quantitative Structure Activity Relationship (QSAR) modeling, to derive predictive models for a variety of materials-related "activities". Such models can accelerate the development of new materials with favorable properties and provide insight into the factors governing these properties. Here we provide a comparison between medicinal chemistry/drug design and materials-related QSAR modeling and highlight the importance of developing new, materials-specific descriptors. We survey some of the most recent QSAR models developed in materials science with focus on energetic materials and on solar cells. Finally we present new examples of material-informatic analyses of solar cells libraries produced from metal oxides using combinatorial material synthesis. Different analyses lead to interesting physical insights as well as to the design of new cells with potentially improved photovoltaic parameters. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Perception of Materials through Oral Sensation

PubMed Central

Howes, Philip D.; Wongsriruksa, Supinya; Laughlin, Zoe; Witchel, Harry J.; Miodownik, Mark

2014-01-01

This paper presents the results of a multimodal study of oral perception conducted with a set of material samples made from metals, polymers and woods, in which both the somatosensory and taste factors were examined. A multidimensional scaling analysis coupled with subjective attribute ratings was performed to assess these factors both qualitatively and quantitatively. The perceptual somatosensory factors of warmth, hardness and roughness dominated over the basic taste factors, and roughness was observed to be a less significant sensation compared to touch-only experiments. The perceptual somatosensory ratings were compared directly with physical property data in order to assess the correlation between the perceived properties and measured physical properties. In each case, a strong correlation was observed, suggesting that physical properties may be useful in industrial design for predicting oral perception. PMID:25136793

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.

Material and Mechanical Characterizations for Braided Composite Pressure Vessels

DTIC Science & Technology

1990-05-01

Effects on Mechanical Properties......... 16 2.3 Predictions of Hygrothermal Behavior of Braided Composites ....23 2.4 Summary... Behavior of Braided Composites 0 Predictions of the mechanical response of braided composites have not enjoyed the same plethora of attention given to...specific data for braided composite hygrothermomechanical behavior , broad conclusions developed from other studies may provide some insightful information

Nuclear power plant life extension using subsize surveillance specimens. Performance report (4/15/92 - 4/14/98)

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

Kumar, Arvind S.

2001-03-05

A new methodology to predict the Upper Shelf Energy (USE) of standard Charpy specimens (Full size) based on subsize specimens has been developed. The prediction methodology uses Finite Element Modeling (FEM) to model the fracture behavior. The inputs to FEM are the tensile properties of material and subsize Charpy specimen test data.

Micromechanics Based Failure Analysis of Heterogeneous Materials

NASA Astrophysics Data System (ADS)

Sertse, Hamsasew M.

In recent decades, heterogeneous materials are extensively used in various industries such as aerospace, defense, automotive and others due to their desirable specific properties and excellent capability of accumulating damage. Despite their wide use, there are numerous challenges associated with the application of these materials. One of the main challenges is lack of accurate tools to predict the initiation, progression and final failure of these materials under various thermomechanical loading conditions. Although failure is usually treated at the macro and meso-scale level, the initiation and growth of failure is a complex phenomena across multiple scales. The objective of this work is to enable the mechanics of structure genome (MSG) and its companion code SwiftComp to analyze the initial failure (also called static failure), progressive failure, and fatigue failure of heterogeneous materials using micromechanics approach. The initial failure is evaluated at each numerical integration point using pointwise and nonlocal approach for each constituent of the heterogeneous materials. The effects of imperfect interfaces among constituents of heterogeneous materials are also investigated using a linear traction-displacement model. Moreover, the progressive and fatigue damage analyses are conducted using continuum damage mechanics (CDM) approach. The various failure criteria are also applied at a material point to analyze progressive damage in each constituent. The constitutive equation of a damaged material is formulated based on a consistent irreversible thermodynamics approach. The overall tangent modulus of uncoupled elastoplastic damage for negligible back stress effect is derived. The initiation of plasticity and damage in each constituent is evaluated at each numerical integration point using a nonlocal approach. The accumulated plastic strain and anisotropic damage evolution variables are iteratively solved using an incremental algorithm. The damage analyses are performed for both brittle failure/high cycle fatigue (HCF) for negligible plastic strain and ductile failure/low cycle fatigue (LCF) for large plastic strain. The proposed approach is incorporated in SwiftComp and used to predict the initial failure envelope, stress-strain curve for various loading conditions, and fatigue life of heterogeneous materials. The combined effects of strain hardening and progressive fatigue damage on the effective properties of heterogeneous materials are also studied. The capability of the current approach is validated using several representative examples of heterogeneous materials including binary composites, continuous fiber-reinforced composites, particle-reinforced composites, discontinuous fiber-reinforced composites, and woven composites. The predictions of MSG are also compared with the predictions obtained using various micromechanics approaches such as Generalized Methods of Cells (GMC), Mori-Tanaka (MT), and Double Inclusions (DI) and Representative Volume Element (RVE) Analysis (called as 3-dimensional finite element analysis (3D FEA) in this document). This study demonstrates that a micromechanics based failure analysis has a great potential to rigorously and more accurately analyze initiation and progression of damage in heterogeneous materials. However, this approach requires material properties specific to damage analysis, which are needed to be independently calibrated for each constituent.

Applications and societal benefits of plastics.

PubMed

Andrady, Anthony L; Neal, Mike A

2009-07-27

This article explains the history, from 1600 BC to 2008, of materials that are today termed 'plastics'. It includes production volumes and current consumption patterns of five main commodity plastics: polypropylene, polyethylene, polyvinyl chloride, polystyrene and polyethylene terephthalate. The use of additives to modify the properties of these plastics and any associated safety, in use, issues for the resulting polymeric materials are described. A comparison is made with the thermal and barrier properties of other materials to demonstrate the versatility of plastics. Societal benefits for health, safety, energy saving and material conservation are described, and the particular advantages of plastics in society are outlined. Concerns relating to littering and trends in recycling of plastics are also described. Finally, we give predictions for some of the potential applications of plastic over the next 20 years.

Applications and societal benefits of plastics

PubMed Central

Andrady, Anthony L.; Neal, Mike A.

2009-01-01

This article explains the history, from 1600 BC to 2008, of materials that are today termed ‘plastics’. It includes production volumes and current consumption patterns of five main commodity plastics: polypropylene, polyethylene, polyvinyl chloride, polystyrene and polyethylene terephthalate. The use of additives to modify the properties of these plastics and any associated safety, in use, issues for the resulting polymeric materials are described. A comparison is made with the thermal and barrier properties of other materials to demonstrate the versatility of plastics. Societal benefits for health, safety, energy saving and material conservation are described, and the particular advantages of plastics in society are outlined. Concerns relating to littering and trends in recycling of plastics are also described. Finally, we give predictions for some of the potential applications of plastic over the next 20 years. PMID:19528050

Design of Semiconducting Tetrahedral Mn 1-xZn xO Alloys and Their Application to Solar Water Splitting

DOE PAGES

Peng, Haowei; Ndione, Paul F.; Ginley, David S.; ...

2015-03-18

Transition metal oxides play important roles as contact and electrode materials, but their use as active layers in solar energy conversion requires achieving semiconducting properties akin to those of conventional semiconductors like Si or GaAs. In particular, efficient bipolar carrier transport is a challenge in these materials. Based on the prediction that a tetrahedral polymorph of MnO should have such desirable semiconducting properties, and the possibility to overcome thermodynamic solubility limits by nonequilibrium thin-film growth, we exploit both structure-property and composition-structure relationships to design and realize novel wurtzite-structure Mn 1₋xZn xO alloys. At Zn compositions above x≈0.3, thin films ofmore » these alloys assume the tetrahedral wurtzite structure instead of the octahedral rocksalt structure of MnO, thereby enabling semiconductor properties that are unique among transition metal oxides, i.e., a band gap within the visible spectrum, a band-transport mechanism for both electron and hole carriers, electron doping, and a band lineup suitable for solar hydrogen generation. In conclusion, a proof of principle is provided by initial photo-electrocatalytic device measurements, corroborating, in particular, the predicted favorable hole-transport properties of these alloys.« less

A predictive machine learning approach for microstructure optimization and materials design

DOE PAGES

Liu, Ruoqian; Kumar, Abhishek; Chen, Zhengzhang; ...

2015-06-23

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniquenessmore » of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. In conclusion, experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.« less

Effects of shear coupling on shear properties of wood

Treesearch

Jen Y. Liu

2000-01-01

Under pure shear loading, an off-axis element of orthotropic material such as pure wood undergoes both shear and normal deformations. The ratio of the shear strain to a normal strain is defined as the shear coupling coefficient associated with the direction of the normal strain. The effects of shear coupling on shear properties of wood as predicted by the orthotropic...

A probabilistic approach to composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.

Plasticity and Kinky Chemistry of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Dzegilenko, Fedor

2000-01-01

Since their discovery in 1991, carbon nanotubes have been the subject of intense research interest based on early predictions of their unique mechanical, electronic, and chemical properties. Materials with the predicted unique properties of carbon nanotubes are of great interest for use in future generations of aerospace vehicles. For their structural properties, carbon nanotubes could be used as reinforcing fibers in ultralight multifunctional composites. For their electronic properties, carbon nanotubes offer the potential of very high-speed, low-power computing elements, high-density data storage, and unique sensors. In a continuing effort to model and predict the properties of carbon nanotubes, Ames accomplished three significant results during FY99. First, accurate values of the nanomechanics and plasticity of carbon nanotubes based on quantum molecular dynamics simulations were computed. Second, the concept of mechanical deformation catalyzed-kinky-chemistry as a means to control local chemistry of nanotubes was discovered. Third, the ease of nano-indentation of silicon surfaces with carbon nanotubes was established. The elastic response and plastic failure mechanisms of single-wall nanotubes were investigated by means of quantum molecular dynamics simulations.

A review of combined experimental and computational procedures for assessing biopolymer structure–process–property relationships

PubMed Central

Gronau, Greta; Krishnaji, Sreevidhya T.; Kinahan, Michelle E.; Giesa, Tristan; Wong, Joyce Y.; Kaplan, David L.; Buehler, Markus J.

2013-01-01

Tailored biomaterials with tunable functional properties are desirable for many applications ranging from drug delivery to regenerative medicine. To improve the predictability of biopolymer materials functionality, multiple design parameters need to be considered, along with appropriate models. In this article we review the state of the art of synthesis and processing related to the design of biopolymers, with an emphasis on the integration of bottom-up computational modeling in the design process. We consider three prominent examples of well-studied biopolymer materials – elastin, silk, and collagen – and assess their hierarchical structure, intriguing functional properties and categorize existing approaches to study these materials. We find that an integrated design approach in which both experiments and computational modeling are used has rarely been applied for these materials due to difficulties in relating insights gained on different length- and time-scales. In this context, multiscale engineering offers a powerful means to accelerate the biomaterials design process for the development of tailored materials that suit the needs posed by the various applications. The combined use of experimental and computational tools has a very broad applicability not only in the field of biopolymers, but can be exploited to tailor the properties of other polymers and composite materials in general. PMID:22938765

A review of combined experimental and computational procedures for assessing biopolymer structure-process-property relationships.

PubMed

Gronau, Greta; Krishnaji, Sreevidhya T; Kinahan, Michelle E; Giesa, Tristan; Wong, Joyce Y; Kaplan, David L; Buehler, Markus J

2012-11-01

Tailored biomaterials with tunable functional properties are desirable for many applications ranging from drug delivery to regenerative medicine. To improve the predictability of biopolymer materials functionality, multiple design parameters need to be considered, along with appropriate models. In this article we review the state of the art of synthesis and processing related to the design of biopolymers, with an emphasis on the integration of bottom-up computational modeling in the design process. We consider three prominent examples of well-studied biopolymer materials - elastin, silk, and collagen - and assess their hierarchical structure, intriguing functional properties and categorize existing approaches to study these materials. We find that an integrated design approach in which both experiments and computational modeling are used has rarely been applied for these materials due to difficulties in relating insights gained on different length- and time-scales. In this context, multiscale engineering offers a powerful means to accelerate the biomaterials design process for the development of tailored materials that suit the needs posed by the various applications. The combined use of experimental and computational tools has a very broad applicability not only in the field of biopolymers, but can be exploited to tailor the properties of other polymers and composite materials in general. Copyright © 2012 Elsevier Ltd. All rights reserved.

Structural kinematics based damage zone prediction in gradient structures using vibration database

NASA Astrophysics Data System (ADS)

Talha, Mohammad; Ashokkumar, Chimpalthradi R.

2014-05-01

To explore the applications of functionally graded materials (FGMs) in dynamic structures, structural kinematics based health monitoring technique becomes an important problem. Depending upon the displacements in three dimensions, the health of the material to withstand dynamic loads is inferred in this paper, which is based on the net compressive and tensile displacements that each structural degree of freedom takes. These net displacements at each finite element node predicts damage zones of the FGM where the material is likely to fail due to a vibration response which is categorized according to loading condition. The damage zone prediction of a dynamically active FGMs plate have been accomplished using Reddy's higher-order theory. The constituent material properties are assumed to vary in the thickness direction according to the power-law behavior. The proposed C0 finite element model (FEM) is applied to get net tensile and compressive displacement distributions across the structures. A plate made of Aluminum/Ziconia is considered to illustrate the concept of structural kinematics-based health monitoring aspects of FGMs.

Determination of the mechanical properties of SnSe, a novel layered semiconductor

NASA Astrophysics Data System (ADS)

Lamuta, Caterina; Campi, Davide; Pagnotta, Leonardo; Dasadia, Abhay; Cupolillo, Anna; Politano, Antonio

2018-05-01

Tin selenide (SnSe) is one the most promising materials for flexible electronics. However, experiments on the direct determination of its mechanical properties are still missing. By means of depth-sensing nanoindentation experiments, we directly evaluate the Young's modulus of bulk single crystals of tin selenide (25.3 GPa), as well as their hardness (0.82 GPa). Experimental results are compared with predictions by density functional theory, performed using eleven different functionals. The discrepancies between the experimental results and the thoretical predictions can be ascribed to the oxidation of the SnSe surface, detected by X-ray photoelectron spectroscopy.

Drilling in bone: modeling heat generation and temperature distribution.

PubMed

Davidson, Sean R; James, David F

2003-06-01

Thermo-mechanical equations were developed from machining theory to predict heat generation due to drilling and were coupled with a heat transfer FEM simulation to predict the temperature rise and thermal injury in bone during a drilling operation. The rotational speed, feed rate, drill geometry and bone material properties were varied in a parametric analysis to determine the importance of each on temperature rise and therefore on thermal damage. It was found that drill speed, feed rate and drill diameter had the most significant thermal impact while changes in drill helix angle, point angle and bone thermal properties had relatively little effect.

Predicting Upwelling Radiance on the West Florida Shelf

DTIC Science & Technology

2006-03-31

National Science Foundation . The chemical and biological model includes the ability to simulate multiple groups of phytoplankton, multiple limiting nutrients, spectral light harvesting by phytoplankton, multiple particulate and dissolved degradational pools of organic material, and non-stoichometric carbon, nitrogen, phosphorus, silica, and iron dynamics. It also includes a complete spectral light model for the prediction of Inherent Optical Properties (IOPs). The coupling of the predicted IOP model (Ecosim 2.0) with robust radiative transfer model (Ecolight

Multi-physics modeling of multifunctional composite materials for damage detection

NASA Astrophysics Data System (ADS)

Sujidkul, Thanyawalai

This study presents a modeling of multifunction composite materials for damage detection with its verification and validation to mechanical behavior predictions of Carbon Fibre Reinforced Polymer composites (CFRPs), CFRPs laminated composites, and woven SiC/SiC matrix composites that are subjected to fracture damage. Advantages of those materials are low cost, low density, high strength-to-weight ratio, and comparable specific tensile properties, the special of SiC/SiC is good environmental stability at high temperature. Resulting in, the composite has been used for many important structures such as helicopter rotors, aerojet engines, gas turbines, hot control surfaces, sporting goods, and windmill blades. Damage or material defect detection in a mechanical component can provide vital information for the prediction of remaining useful life, which will result in the prevention of catastrophic failures. Thus the understanding of the mechanical behavior have been challenge to the prevent damage and failure of composites in different scales. The damage detection methods in composites have been investigated widely in recent years. Non-destructive techniques are the traditional methods to detect the damage such as X-ray, acoustic emission and thermography. However, due to the invisible damage in composite can be occurred, to prevent the failure in composites. The developments of damage detection methods have been considered. Due to carbon fibers are conductive materials, in resulting CFRPs can be self-sensing to detect damage. As is well known, the electrical resistance has been shown to be a sensitive measure of internal damage, and also this work study in thermal resistance can detect damage in composites. However, there is a few number of different micromechanical modeling schemes has been proposed in the published literature for various types of composites. This works will provide with a numerical, analytical, and theoretical failure models in different damages to predict the mechanical damage behavior with electrical properties and thermal properties.

Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and Micromechanics

NASA Technical Reports Server (NTRS)

Pisani, William A.; Radue, Matthew; Chinkanjanarot, Sorayot; Bednarcyk, Brett A.; Pineda, Evan J.; King, Julia A.; Odegard, Gregory M.

2018-01-01

Polyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.

Predictive Service Life Tests for Roofing Membranes

NASA Astrophysics Data System (ADS)

Bailey, David M.; Cash, Carl G.; Davies, Arthur G.

2002-09-01

The average service life of roofing membranes used in low-slope applications on U.S. Army buildings is estimated to be considerably shorter than the industry-presumed 20-year design life, even when installers carefully adhere to the latest guide specifications. This problem is due in large part to market-driven product development cycles, which do not include time for long-term field testing. To reduce delivery costs, contractors may provide untested, interior membranes in place of ones proven satisfactory in long-term service. Federal procurement regulations require that roofing systems and components be selected according to desired properties and generic type, not brand name. The problem is that a material certified to have satisfactory properties at installation time will not necessarily retain those properties in service. The overall objective of this research is to develop a testing program that can be executed in a matter of weeks to adequately predict a membrane's long-term performance in service. This report details accelerated aging tests of 12 popular membrane materials in the laboratory, and describes outdoor experiment stations set up for long-term exposure tests of those same membranes. The laboratory results will later be correlated with the outdoor test results to develop performance models and predictive service life tests.

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

Multiscale finite element modeling of sheet molding compound (SMC) composite structure based on stochastic mesostructure reconstruction

DOE PAGES

Chen, Zhangxing; Huang, Tianyu; Shao, Yimin; ...

2018-03-15

Predicting the mechanical behavior of the chopped carbon fiber Sheet Molding Compound (SMC) due to spatial variations in local material properties is critical for the structural performance analysis but is computationally challenging. Such spatial variations are induced by the material flow in the compression molding process. In this work, a new multiscale SMC modeling framework and the associated computational techniques are developed to provide accurate and efficient predictions of SMC mechanical performance. The proposed multiscale modeling framework contains three modules. First, a stochastic algorithm for 3D chip-packing reconstruction is developed to efficiently generate the SMC mesoscale Representative Volume Element (RVE)more » model for Finite Element Analysis (FEA). A new fiber orientation tensor recovery function is embedded in the reconstruction algorithm to match reconstructions with the target characteristics of fiber orientation distribution. Second, a metamodeling module is established to improve the computational efficiency by creating the surrogates of mesoscale analyses. Third, the macroscale behaviors are predicted by an efficient multiscale model, in which the spatially varying material properties are obtained based on the local fiber orientation tensors. Our approach is further validated through experiments at both meso- and macro-scales, such as tensile tests assisted by Digital Image Correlation (DIC) and mesostructure imaging.« less

Multiscale finite element modeling of sheet molding compound (SMC) composite structure based on stochastic mesostructure reconstruction

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

Chen, Zhangxing; Huang, Tianyu; Shao, Yimin

Predicting the mechanical behavior of the chopped carbon fiber Sheet Molding Compound (SMC) due to spatial variations in local material properties is critical for the structural performance analysis but is computationally challenging. Such spatial variations are induced by the material flow in the compression molding process. In this work, a new multiscale SMC modeling framework and the associated computational techniques are developed to provide accurate and efficient predictions of SMC mechanical performance. The proposed multiscale modeling framework contains three modules. First, a stochastic algorithm for 3D chip-packing reconstruction is developed to efficiently generate the SMC mesoscale Representative Volume Element (RVE)more » model for Finite Element Analysis (FEA). A new fiber orientation tensor recovery function is embedded in the reconstruction algorithm to match reconstructions with the target characteristics of fiber orientation distribution. Second, a metamodeling module is established to improve the computational efficiency by creating the surrogates of mesoscale analyses. Third, the macroscale behaviors are predicted by an efficient multiscale model, in which the spatially varying material properties are obtained based on the local fiber orientation tensors. Our approach is further validated through experiments at both meso- and macro-scales, such as tensile tests assisted by Digital Image Correlation (DIC) and mesostructure imaging.« less

Deciphering chemical order/disorder and material properties at the single-atom level

DOE PAGES

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; ...

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

The roles of carrier concentration and interface, bulk, and grain-boundary recombination for 25% efficient CdTe solar cells

DOE PAGES

Kanevce, A.; Reese, Matthew O.; Barnes, T. M.; ...

2017-06-06

CdTe devices have reached efficiencies of 22% due to continuing improvements in bulk material properties, including minority carrier lifetime. Device modeling has helped to guide these device improvements by quantifying the impacts of material properties and different device designs on device performance. One of the barriers to truly predictive device modeling is the interdependence of these material properties. For example, interfaces become more critical as bulk properties, particularly, hole density and carrier lifetime, increase. We present device-modeling analyses that describe the effects of recombination at the interfaces and grain boundaries as lifetime and doping of the CdTe layer change. Themore » doping and lifetime should be priorities for maximizing open-circuit voltage (V oc) and efficiency improvements. However, interface and grain boundary recombination become bottlenecks for device performance at increased lifetime and doping levels. In conclusion, this work quantifies and discusses these emerging challenges for next-generation CdTe device efficiency.« less

Conduction and Narrow Escape in Dense, Disordered, Particulate-based Heterogeneous Materials

NASA Astrophysics Data System (ADS)

Lechman, Jeremy

For optimal and reliable performance, many technological devices rely on complex, disordered heterogeneous or composite materials and their associated manufacturing processes. Examples include many powder and particulate-based materials found in phyrotechnic devices for car airbags, electrodes in energy storage devices, and various advanced composite materials. Due to their technological importance and complex structure, these materials have been the subject of much research in a number of fields. Moreover, the advent of new manufacturing techniques based on powder bed and particulate process routes, the potential of functional nano-structured materials, and the additional recognition of persistent shortcomings in predicting reliable performance of high consequence applications; leading to ballooning costs of fielding and maintaining advanced technologies, should motivate renewed efforts in understanding, predicting and controlling these materials' fabrication and behavior. Our particular effort seeks to understand the link between the top-down control presented in specific non-equilibrium processes routes (i.e., manufacturing processes) and the variability and uncertainty of the end product performance. Our ultimate aim is to quantify the variability inherent in these constrained dynamical or random processes and to use it to optimize and predict resulting material properties/performance and to inform component design with precise margins. In fact, this raises a set of deep and broad-ranging issues that have been recognized and as touching the core of a major research challenge at Sandia National Laboratories. In this talk, we will give an overview of recent efforts to address aspects of this vision. In particular the case of conductive properties of packed particulate materials will be highlighted. Combining a number of existing approaches we will discuss new insights and potential directions for further development toward the stated goal. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.

Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales

NASA Astrophysics Data System (ADS)

Mosey, Nicholas J.; Carter, Emily A.

2009-02-01

Periodic density functional theory (DFT) and DFT+U calculations are used to evaluate various mechanical properties associated with the fracture of chromia (Cr 2O 3) along the [0 0 0 1] and [0 1 1¯ (3/2) (a/c)2 2] directions. The properties investigated include the tensile strength, elastic constants, and surface energies. The tensile strengths are evaluated using an ideal tensile test, which provides the theoretical tensile strength, and by fitting the calculated data to universal binding energy relationships (UBER), which permit the extrapolation of the calculated results to arbitrary length scales. The results demonstrate the ability of the UBER to yield a realistic estimate of the tensile strength of a 10-μm-thick sample of Cr 2O 3 using data obtained through calculations on nanoscopic systems. We predict that Cr 2O 3 will fracture most easily in the [0 1 1¯ (3/2) (a/c)2 2] direction, with a best estimate for the tensile strength of 386 MPa for a 10 μm grain, consistent with flexural strength measurements for chromia. The grain becomes considerably stronger at the nanoscale, where we predict a tensile strength along the same direction of 32.1 GPa for 1.45 nm crystallite. The results also provide insight into the origin of the direction dependence of the mechanical properties of Cr 2O 3, with the differences in the behavior along different directions being related to the number of Cr-O bonds supporting the applied tensile load. Additionally, the results shed light on various practical aspects of modeling the mechanical properties of materials with DFT+U calculations and in using UBERs to estimate the mechanical properties of materials across disparate length scales.

Use of similarity scoring in the development of oral solid dosage forms.

PubMed

Ferreira, Ana P; Olusanmi, Dolapo; Sprockel, Omar; Abebe, Admassu; Nikfar, Faranak; Tobyn, Mike

2016-12-05

In the oral solid dosage form space, material physical properties have a strong impact on the behaviour of the formulation during processing. The ability to identify materials with similar characteristics (and thus expected to exhibit similar behaviour) within the company's portfolio can help accelerate drug development by enabling early assessment and prediction of potential challenges associated with the powder properties of a new active pharmaceutical ingredient. Such developments will aid the production of robust dosage forms, in an efficient manner. Similarity scoring metrics are widely used in a number of scientific fields. This study proposes a practical implementation of this methodology within pharmaceutical development. The developed similarity metrics is based on the Mahalanobis distance. Scanning electron microscopy was used to confirm morphological similarity between the reference material and the closest matches identified by the metrics proposed. The results show that the metrics proposed are able to successfully identify material with similar physical properties. Copyright © 2015 Elsevier B.V. All rights reserved.

Decoupling the Effects of Mass Density and Hydrogen-, Oxygen-, and Aluminum-Based Defects on Optoelectronic Properties of Realistic Amorphous Alumina.

PubMed

Riffet, Vanessa; Vidal, Julien

2017-06-01

The search for functional materials is currently hindered by the difficulty to find significant correlation between constitutive properties of a material and its functional properties. In the case of amorphous materials, the diversity of local structures, chemical composition, impurities and mass densities makes such a connection difficult to be addressed. In this Letter, the relation between refractive index and composition has been investigated for amorphous AlO x materials, including nonstoichiometric AlO x , emphasizing the role of structural defects and the absence of effect of the band gap variation. It is found that the Newton-Drude (ND) relation predicts the refractive index from mass density with a rather high level of precision apart from some structures displaying structural defects. Our results show especially that O- and Al-based defects act as additive local disturbance in the vicinity of band gap, allowing us to decouple the mass density effects from defect effects (n = n[ND] + Δn defect ).

Nonlinear viscoelastic characterization of polymer materials using a dynamic-mechanical methodology

NASA Technical Reports Server (NTRS)

Strganac, Thomas W.; Payne, Debbie Flowers; Biskup, Bruce A.; Letton, Alan

1995-01-01

Polymer materials retrieved from LDEF exhibit nonlinear constitutive behavior; thus the authors present a method to characterize nonlinear viscoelastic behavior using measurements from dynamic (oscillatory) mechanical tests. Frequency-derived measurements are transformed into time-domain properties providing the capability to predict long term material performance without a lengthy experimentation program. Results are presented for thin-film high-performance polymer materials used in the fabrication of high-altitude scientific balloons. Predictions based upon a linear test and analysis approach are shown to deteriorate for moderate to high stress levels expected for extended applications. Tests verify that nonlinear viscoelastic response is induced by large stresses. Hence, an approach is developed in which the stress-dependent behavior is examined in a manner analogous to modeling temperature-dependent behavior with time-temperature correspondence and superposition principles. The development leads to time-stress correspondence and superposition of measurements obtained through dynamic mechanical tests. Predictions of material behavior using measurements based upon linear and nonlinear approaches are compared with experimental results obtained from traditional creep tests. Excellent agreement is shown for the nonlinear model.

Non-reciprocal elastic wave propagation in 2D phononic membranes with spatiotemporally varying material properties

NASA Astrophysics Data System (ADS)

Attarzadeh, M. A.; Nouh, M.

2018-05-01

One-dimensional phononic materials with material fields traveling simultaneously in space and time have been shown to break elastodynamic reciprocity resulting in unique wave propagation features. In the present work, a comprehensive mathematical analysis is presented to characterize and fully predict the non-reciprocal wave dispersion in two-dimensional space. The analytical dispersion relations, in the presence of the spatiotemporal material variations, are validated numerically using finite 2D membranes with a prescribed number of cells. Using omnidirectional excitations at the membrane's center, wave propagations are shown to exhibit directional asymmetry that increases drastically in the direction of the material travel and vanishes in the direction perpendicular to it. The topological nature of the predicted dispersion in different propagation directions are evaluated using the computed Chern numbers. Finally, the degree of the 2D non-reciprocity is quantified using a non-reciprocity index (NRI) which confirms the theoretical dispersion predictions as well as the finite simulations. The presented framework can be extended to plate-type structures as well as 3D spatiotemporally modulated phononic crystals.

Tungsten fiber reinforced copper matrix composites: A review

NASA Technical Reports Server (NTRS)

Mcdanels, David L.

1989-01-01

Tungsten fiber reinforced copper matrix (W/Cu) composites have served as an ideal model system with which to analyze the properties of metal matrix composites. A series of research programs were conducted to investigate the stress-strain behavior of W/Cu composites; the effect of fiber content on the strength, modulus, and conductivity of W/Cu composites; and the effect of alloying elements on the behavior of tungsten wire and of W/Cu composites. Later programs investigated the stress-rupture, creep, and impact behavior of these composites at elevated temperatures. Analysis of the results of these programs as allows prediction of the effects of fiber properties, matrix properties, and fiber content on the properties of W/Cu composites. These analyses form the basis for the rule-of-mixtures prediction of composite properties which was universally adopted as the criteria for measuring composite efficiency. In addition, the analyses allows extrapolation of potential properties of other metal matrix composites and are used to select candidate fibers and matrices for development of tungsten fiber reinforced superalloy composite materials for high temperature aircraft and rocket engine turbine applications. The W/Cu composite efforts are summarized, some of the results obtained are described, and an update is provided on more recent work using W/Cu composites as high strength, high thermal conductivity composite materials for high heat flux, elevated temperature applications.

Analytical modeling of intumescent coating thermal protection system in a JP-5 fuel fire environment

NASA Technical Reports Server (NTRS)

Clark, K. J.; Shimizu, A. B.; Suchsland, K. E.; Moyer, C. B.

1974-01-01

The thermochemical response of Coating 313 when exposed to a fuel fire environment was studied to provide a tool for predicting the reaction time. The existing Aerotherm Charring Material Thermal Response and Ablation (CMA) computer program was modified to treat swelling materials. The modified code is now designated Aerotherm Transient Response of Intumescing Materials (TRIM) code. In addition, thermophysical property data for Coating 313 were analyzed and reduced for use in the TRIM code. An input data sensitivity study was performed, and performance tests of Coating 313/steel substrate models were carried out. The end product is a reliable computational model, the TRIM code, which was thoroughly validated for Coating 313. The tasks reported include: generation of input data, development of swell model and implementation in TRIM code, sensitivity study, acquisition of experimental data, comparisons of predictions with data, and predictions with intermediate insulation.

Class II composite resin restorations: faster, easier, predictable.

PubMed

Jackson, R D

2016-11-18

Composite resin continues to displace amalgam as the preferred direct restorative material in developed countries. Even though composite materials have evolved to include nanoparticles with high physical properties and low shrinkage stress, dentists have been challenged to efficiently create quality, long lasting, predictable restorations. Unlike amalgam, composite resin cannot be condensed making the establishment of a predictable, proper contact more difficult. In addition, composite requires an understanding of adhesives and an appreciation for their exacting application. These facts combined with the precise adaptation and light-curing of multiple layers makes placement of quality Class II composite restorations tedious and time-consuming. For private practicing dentists, it can also have an effect on economic productivity. Clinicians have always wanted an easier, efficient placement technique for posterior composite restorations that rivals that for amalgam. It appears that advances in instrumentation, materials and technology have finally delivered it.

The construction of life prediction models for the design of Stirling engine heater components

NASA Technical Reports Server (NTRS)

Petrovich, A.; Bright, A.; Cronin, M.; Arnold, S.

1983-01-01

The service life of Stirling-engine heater structures of Fe-based high-temperature alloys is predicted using a numerical model based on a linear-damage approach and published test data (engine test data for a Co-based alloy and tensile-test results for both the Co-based and the Fe-based alloys). The operating principle of the automotive Stirling engine is reviewed; the economic and technical factors affecting the choice of heater material are surveyed; the test results are summarized in tables and graphs; the engine environment and automotive duty cycle are characterized; and the modeling procedure is explained. It is found that the statistical scatter of the fatigue properties of the heater components needs to be reduced (by decreasing the porosity of the cast material or employing wrought material in fatigue-prone locations) before the accuracy of life predictions can be improved.

New multifunctional tungsten nitride with energetic N6 and extreme hardness predicted from first principles

NASA Astrophysics Data System (ADS)

Li, Qian; Sha, Lei; Zhu, Chunye; Yao, Yansun

2017-05-01

We report a new member to the family of tungsten nitrides, WN6, predicted from the structure search. Ground-state convex hull calculation reveals that crystalline WN6 is thermodynamically stable at pressures above 16 GPa, but remains dynamically stable at ambient conditions. The predicted high-pressure WN6 structure contains chaired \\text{cyclo-N}6{6-} rings isoelectronic to cyclo-hexasulfur (S6), which is unprecedented in nitrogen. In the \\text{cyclo-N}6{6-} unit all nitrogen atoms are singly bonded and therefore contain a high energy density. By means of efficiently packing the covalent-bonded species, WN6 is estimated to have extremely high Vickers hardness greater than 40 GPa at ambient conditions, placing it as one of the hardest materials. The present results reveal that WN6 may be used as a superhard material but simultaneously maintaining other desirable properties, which represents an interesting example of multifunctional materials.

Life prediction of materials exposed to monotonic and cyclic loading: Bibliography

NASA Technical Reports Server (NTRS)

Carpenter, J. L., Jr.; Moya, N.; Stuhrke, W. F.

1975-01-01

This bibliography is comprised of approximately 1200 reference citations related to the mechanics of failure in aerospace structures. Most of the references are for information on life prediction for materials exposed to monotonic and cyclic loading in elevated temperature environments such as that in the hot end of a gas turbine engine. Additional citations listed are for documents on the thermal and mechanical effects on solar cells in the cryogenic vacuum environment; radiation effects on high temperature mechanical properties; and high cycle fatigue technology as applicable to gas turbine engine bearings. The bibliography represents a search of the literature published in the period April 1962 through April 1974 and is largely limited to documents published in the United States. It is a companion volume to NASA CR-134750, Life Prediction of Materials Exposed to Monotonic and cyclic Loading - A Technology Survey.

Improving the sustainability of asphalt pavements through developing a predictive model with fundamental material properties.

DOT National Transportation Integrated Search

2009-08-01

This study presents the numerical implementation and validation of general constitutive relationships for describing the : nonlinear behavior of asphalt concrete mixes. These constitutive relationships incorporate nonlinear viscoelasticity and : visc...

Stephan Lany | NREL

Science.gov Websites

scientist with a background in electronic structure calculations for semiconducting materials. He joined Program. Research Interests His research interests include prediction of band-structure, optical , electrical, and transport properties from electronic structure theory; photovoltaic and thermoelectric

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.

Predictive methods of some optoelectronic properties for blends based on quaternized polysulfones

NASA Astrophysics Data System (ADS)

Dobos, Adina Maria; Filimon, Anca

2017-11-01

Blends based on quaternized polysulfones were investigated in terms of optical and electronic properties. By applying the Bicerano formalism the refractive index and dielectric constant were evaluated. Also, the dielectric constant of these blends was studied as a function of temperature and frequency. As the result of the main chain structure and charged groups, an increase in theoretical values of the refractive index and dielectric constant with increasing of the ionic quaternized units content in the polymer blend occurs. Additionally, decrease in the dielectric constant with the increase of frequency and decrease of temperature was observed. Refractive index and dielectric constant values indicate that the analyzed samples are transparent and can be used in obtaining of materials with applications involving a small polarizability. Thus, the results are important in prediction of the special optoelectronic features of new polymers blends to obtain high-performance materials with applications in electronic and biomedical fields.

Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction.

PubMed

Wu, Qisheng; Zhang, Jun-Jie; Hao, Peipei; Ji, Zhongyang; Dong, Shuai; Ling, Chongyi; Chen, Qian; Wang, Jinlan

2016-10-06

On the basis of global structure search and density functional theory calculations, we predict a new class of two-dimensional (2D) materials, titanium silicide (Ti 2 Si, TiSi 2 , and TiSi 4 ) monolayers. They are proved to be energetically, dynamically, and thermally stable and own excellent mechanical properties. Among them, Ti 2 Si is a ferromagnetic metal with a magnetic moment of 1.37 μ B /cell, while TiSi 2 is an ideal catalyst for the hydrogen evolution reaction with a nearly zero free energy of hydrogen adsorption. More importantly, electron-phonon coupling calculations suggest that TiSi 4 is a robust 2D phonon-mediated superconductor with a transition temperature of 5.8 K, and the transition temperature can be enhanced up to 11.7 K under a suitable external strain. The versatility makes titanium silicide monolayers promising candidates for spintronic materials, hydrogen evolution catalysts, and 2D superconductors.

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

PubMed Central

2014-01-01

We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted. PMID:25574157

Investigation of test methods, material properties and processes for solar cell encapsulants

NASA Technical Reports Server (NTRS)

Willis, P. B.

1985-01-01

The historical development of ethylene vinyl acetate (EVA) is presented, including the functional requirements, polymer selection, curing, stabilization, production and module processing. The construction and use of a new method for the accelerated aging of polymers is detailed. The method more closely resembles the conditions that may be encountered in actual module field exposure and additionally may permit service life to be predicted accurately. The use of hardboard as a low cost candidate substrate material is studied. The performance of surface antisoiling treatments useful for imparting a self cleaning property to modules is updated.

Thermal stresses in composite tubes using complementary virtual work

NASA Technical Reports Server (NTRS)

Hyer, M. W.; Cooper, D. E.

1988-01-01

This paper addresses the computation of thermally induced stresses in layered, fiber-reinforced composite tubes subjected to a circumferential gradient. The paper focuses on using the principle of complementary virtual work, in conjunction with a Ritz approximation to the stress field, to study the influence on the predicted stresses of including temperature-dependent material properties. Results indicate that the computed values of stress are sensitive to the temperature dependence of the matrix-direction compliance and matrix-direction thermal expansion in the plane of the lamina. There is less sensitivity to the temperature dependence of the other material properties.

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.

Predictive modeling: Solubility of C60 and C70 fullerenes in diverse solvents.

PubMed

Gupta, Shikha; Basant, Nikita

2018-06-01

Solubility of fullerenes imposes a major limitation to further advanced research and technological development using these novel materials. There have been continued efforts to discover better solvents and their properties that influence the solubility of fullerenes. Here, we have developed QSPR (quantitative structure-property relationship) models based on structural features of diverse solvents and large experimental data for predicting the solubility of C 60 and C 70 fullerenes. The developed models identified most relevant features of the solvents that encode the polarizability, polarity and lipophilicity properties which largely influence the solubilizing potential of the solvent for the fullerenes. We also established Inter-moieties solubility correlations (IMSC) based quantitative property-property relationship (QPPR) models for predicting solubility of C 60 and C 70 fullerenes. The QSPR and QPPR models were internally and externally validated deriving the most stringent statistical criteria and predicted C 60 and C 70 solubility values in different solvents were in close agreement with the experimental values. In test sets, the QSPR models yielded high correlations (R 2  > 0.964) and low root mean squared error of prediction errors (RMSEP< 0.25). Results of comparison with other studies indicated that the proposed models could effectively improve the accuracy and ability for predicting solubility of C 60 and C 70 fullerenes in solvents with diverse structures and would be useful in development of more effective solvents. Copyright © 2018 Elsevier Ltd. All rights reserved.

Utilization of the Generalized Method of Cells to Analyze the Deformation Response of Laminated Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.

2012-01-01

In order to practically utilize ceramic matrix composites in aircraft engine components, robust analysis tools are required that can simulate the material response in a computationally efficient manner. The MAC/GMC software developed at NASA Glenn Research Center, based on the Generalized Method of Cells micromechanics method, has the potential to meet this need. Utilizing MAC/GMC, the effective stiffness properties, proportional limit stress and ultimate strength can be predicted based on the properties and response of the individual constituents. In this paper, the effective stiffness and strength properties for a representative laminated ceramic matrix composite with a large diameter fiber are predicted for a variety of fiber orientation angles and laminate orientations. As part of the analytical study, methods to determine the in-situ stiffness and strength properties of the constituents required to appropriately simulate the effective composite response are developed. The stiffness properties of the representative composite have been adequately predicted for all of the fiber orientations and laminate configurations examined in this study. The proportional limit stresses and strains and ultimate stresses and strains were predicted with varying levels of accuracy, depending on the laminate orientation. However, for the cases where the predictions did not have the desired level of accuracy, the specific issues related to the micromechanics theory were identified which could lead to difficulties that were encountered that could be addressed in future work.

An Integrated Theory for Predicting the Hydrothermomechanical Response of Advanced Composite Structural Components

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Lark, R. F.; Sinclair, J. H.

1977-01-01

An integrated theory is developed for predicting the hydrothermomechanical (HDTM) response of fiber composite components. The integrated theory is based on a combined theoretical and experimental investigation. In addition to predicting the HDTM response of components, the theory is structured to assess the combined hydrothermal effects on the mechanical properties of unidirectional composites loaded along the material axis and off-axis, and those of angleplied laminates. The theory developed predicts values which are in good agreement with measured data at the micromechanics, macromechanics, laminate analysis and structural analysis levels.

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.

A Mesoscopic Electromechanical Theory of Ferroelectric Films and Ceramics

NASA Astrophysics Data System (ADS)

Li, Jiangyu; Bhattacharya, Kaushik

2002-08-01

We present a multi-scale modelling framework to predict the effective electromechanical behavior of ferroelectric ceramics and thin films. This paper specifically focuses on the mesoscopic scale and models the effects of domains and domain switching taking into account intergranular constraints. Starting from the properties of the single crystal and the pre-poling granular texture, the theory predicts the domain patterns, the post-poling texture, the saturation polarization, saturation strain and the electromechanical moduli. We demonstrate remarkable agreement with experimental data. The theory also explains the superior electromechanical property of PZT at the morphotropic phase boundary. The paper concludes with the application of the theory to predict the optimal texture for enhanced electromechanical coupling factors and high-strain actuation in selected materials.

Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N.

PubMed

Jimenez-Izal, Elisa; Saeys, Mark; Alexandrova, Anastassia N

2016-08-26

The top monolayers of surface carbides and nitrides of Co and Ni are predicted to yield new stable 2D materials upon exfoliation. These 2D phases are p4g clock reconstructed, and contain planar tetracoordinated C or N. The stability of these flat carbides and nitrides is high, and ab-initio molecular dynamics at a simulation temperature of 1800 K suggest that the materials are thermally stable at elevated temperatures. The materials owe their stability to local triple aromaticity (π-, σ-radial, and σ-peripheral) associated with binding of the main group element to the metal. All predicted 2D phases are conductors, and the two alloys of Co are also ferromagnetic - a property especially rare among 2D materials. The preparation of 2D carbides and nitrides is envisioned to be done through surface deposition and peeling, possibly on a metal with a larger lattice constant for reduced affinity.

On Nb Silicide Based Alloys: Alloy Design and Selection.

PubMed

Tsakiropoulos, Panos

2018-05-18

The development of Nb-silicide based alloys is frustrated by the lack of composition-process-microstructure-property data for the new alloys, and by the shortage of and/or disagreement between thermodynamic data for key binary and ternary systems that are essential for designing (selecting) alloys to meet property goals. Recent publications have discussed the importance of the parameters δ (related to atomic size), Δχ (related to electronegativity) and valence electron concentration (VEC) (number of valence electrons per atom filled into the valence band) for the alloying behavior of Nb-silicide based alloys (J Alloys Compd 748 (2018) 569), their solid solutions (J Alloys Compd 708 (2017) 961), the tetragonal Nb₅Si₃ (Materials 11 (2018) 69), and hexagonal C14-NbCr₂ and cubic A15-Nb₃X phases (Materials 11 (2018) 395) and eutectics with Nb ss and Nb₅Si₃ (Materials 11 (2018) 592). The parameter values were calculated using actual compositions for alloys, their phases and eutectics. This paper is about the relationships that exist between the alloy parameters δ, Δχ and VEC, and creep rate and isothermal oxidation (weight gain) and the concentrations of solute elements in the alloys. Different approaches to alloy design (selection) that use property goals and these relationships for Nb-silicide based alloys are discussed and examples of selected alloy compositions and their predicted properties are given. The alloy design methodology, which has been called NICE (Niobium Intermetallic Composite Elaboration), enables one to design (select) new alloys and to predict their creep and oxidation properties and the macrosegregation of Si in cast alloys.

On Nb Silicide Based Alloys: Alloy Design and Selection

PubMed Central

Tsakiropoulos, Panos.

2018-01-01

The development of Nb-silicide based alloys is frustrated by the lack of composition-process-microstructure-property data for the new alloys, and by the shortage of and/or disagreement between thermodynamic data for key binary and ternary systems that are essential for designing (selecting) alloys to meet property goals. Recent publications have discussed the importance of the parameters δ (related to atomic size), Δχ (related to electronegativity) and valence electron concentration (VEC) (number of valence electrons per atom filled into the valence band) for the alloying behavior of Nb-silicide based alloys (J Alloys Compd 748 (2018) 569), their solid solutions (J Alloys Compd 708 (2017) 961), the tetragonal Nb5Si3 (Materials 11 (2018) 69), and hexagonal C14-NbCr2 and cubic A15-Nb3X phases (Materials 11 (2018) 395) and eutectics with Nbss and Nb5Si3 (Materials 11 (2018) 592). The parameter values were calculated using actual compositions for alloys, their phases and eutectics. This paper is about the relationships that exist between the alloy parameters δ, Δχ and VEC, and creep rate and isothermal oxidation (weight gain) and the concentrations of solute elements in the alloys. Different approaches to alloy design (selection) that use property goals and these relationships for Nb-silicide based alloys are discussed and examples of selected alloy compositions and their predicted properties are given. The alloy design methodology, which has been called NICE (Niobium Intermetallic Composite Elaboration), enables one to design (select) new alloys and to predict their creep and oxidation properties and the macrosegregation of Si in cast alloys. PMID:29783707

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.

Structural complexity and wide application of two-dimensional S/O type antimonene

NASA Astrophysics Data System (ADS)

Li, T. T.; He, C.; Zhang, W. X.

2018-05-01

Inspired by stable two-dimensional antimonene phases, two new allotropes (S/O and tricycle) antimonenes have been predicted by first-principles calculations in this paper. S/O type antimonene possesses remarkably thermodynamical and dynamical stability, which are comparable to that of buckled type antimonene. The results indicate that S/O type antimonene is a direct band gap semiconductor with a band gap of 2.314 eV and the electronic properties could be effectively tuned by the in-plane strain. In order to explore the potential application, the mechanical properties and optical properties of S/O type antimonene are also extensively studied. It is found the S/O type antimonene is an anisotropic material by the method of analyzing the linear Poisson's ratios and the phonon band structure. These systematical analyses show that S/O type antimonene is a new 2D material with tunable electronic properties, excellent mechanical and optical properties.

Numerical investigation of porous materials composites reinforced with natural fibers

NASA Astrophysics Data System (ADS)

Chikhi, M.; Metidji, N.; Mokhtari, F.; Merzouk, N. k.

2018-05-01

The present article tends to predict the effective thermal properties of porous biocomposites materials. The composites matrix consists on porous materials namely gypsum and the reinforcement is a natural fiber as date palm fibers. The numerical study is done using Comsol software resolving the heat transfer equation. The results are fitted with theoretical model and experimental results. The results of this study indicate that the porosity has an effect on the Effective thermal conductivity biocompoites.

Microstructure-property relationships and constitutive response of plastically graded case hardened steels

NASA Astrophysics Data System (ADS)

Klecka, Michael A.

Case hardened materials, popularly used in many demanding engineering applications such as bearings, gears, and wear/impact surfaces, have high surface hardness and a gradient in material properties (hardness, yield strength, etc.) as a function of depth; therefore, they behave as plastically graded materials. In the current study, two different commercially available case carburized steels along with two through hardened steels are characterized to obtain relationships among the volume fraction of subsurface carbides, indentation hardness, elastic modulus, and yield strength as a function of depth. A variety of methods including microindentation, nanoindentation, ultrasonic measurements, compression testing, rule of mixtures, and upper and lower bound models are used to determine the relationships for elastic modulus and compare the experimental results with model predictions. In addition, the morphology, composition, and properties of the carbide particles are also determined. The gradient in hardness with depth in graded materials is commonly determined using microindentation on the cross-section of the material which contains the gradation in microstructure or composition. In the current study, a novel method is proposed to predict the hardness gradient profile using solely surface indentations at a range of loads. The method does not require the graded material to be sectioned, and has practical utility in the surface heat-treatment industry. For a material with a decreasing gradient in hardness, higher indent loads result in a lower measured hardness due to the influence of the softer subsurface layers. A power-law model is presented which relates the measured surface indentation hardness under increasing load to the subsurface gradient in hardness. A coordinated experimental and numerical study is presented to extract the constitutive response of graded materials, utilizing relationships between hardness, plastic deformation, and strain hardening response. The average plastic strain induced by an indent is shown to be an effective measure of the representative plastic strain, which is used in order to relate hardness to yield strength in both virgin and plastically deformed materials. It is shown that the two carburized steels contain gradients in yield strength, but constant strain hardening exponent with depth. The resulting model of material behavior is used to characterize the influence of specific gradients in material properties on the surface indentation behavior under increasing indentation loads. It is also shown that the response of the material is not greatly influenced by strain hardening exponent, while a gradient in strain hardening ability only has minimal impact. Gradients in elastic properties are also shown to have negligible influence for a fixed gradient in hardness. The depth of subsurface plastic deformation is shown to increase with sharper gradients in hardness, but is not altered by gradients in elastic properties. The proposed approach is not specific to case hardened materials and can be used to determine the subsurface hardness gradient for any graded material.

Proposed test program and data base for LDEF polymer matrix composites

NASA Technical Reports Server (NTRS)

Tennyson, R. C.; George, Pete; Steckel, Gary L.; Zimcik, D. G.

1992-01-01

A survey of the polymer matrix composite materials that were flown on Long Duration Exposure Facility (LDEF) is presented with particular attention to the effect of circumferential location (alpha) on the measured degradation and property changes. Specifically, it is known that atomic oxygen fluence (AO), VUV radiation dose, and number of impacts by micrometeoroids/debris vary with alpha. Thus, it is possible to assess material degradation and property damage changes with alpha for those materials that are common to three or more locations. Once the alpha-dependence functions were defined, other material samples will provide data that can readily be used to predict damage and property changes as a function of alpha as well. What data can be realistically obtained from these materials, how this data can be obtained, and the scientific/design value of the data to the user community is summarized. Finally, a proposed test plan is presented with recommended characterization methodologies that should be employed by all investigators to ensure consistency in the data base that will result from this exercise.

Statistical analyses on sandstones: Systematic approach for predicting petrographical and petrophysical properties

NASA Astrophysics Data System (ADS)

Stück, H. L.; Siegesmund, S.

2012-04-01

Sandstones are a popular natural stone due to their wide occurrence and availability. The different applications for these stones have led to an increase in demand. From the viewpoint of conservation and the natural stone industry, an understanding of the material behaviour of this construction material is very important. Sandstones are a highly heterogeneous material. Based on statistical analyses with a sufficiently large dataset, a systematic approach to predicting the material behaviour should be possible. Since the literature already contains a large volume of data concerning the petrographical and petrophysical properties of sandstones, a large dataset could be compiled for the statistical analyses. The aim of this study is to develop constraints on the material behaviour and especially on the weathering behaviour of sandstones. Approximately 300 samples from historical and presently mined natural sandstones in Germany and ones described worldwide were included in the statistical approach. The mineralogical composition and fabric characteristics were determined from detailed thin section analyses and descriptions in the literature. Particular attention was paid to evaluating the compositional and textural maturity, grain contact respectively contact thickness, type of cement, degree of alteration and the intergranular volume. Statistical methods were used to test for normal distributions and calculating the linear regression of the basic petrophysical properties of density, porosity, water uptake as well as the strength. The sandstones were classified into three different pore size distributions and evaluated with the other petrophysical properties. Weathering behavior like hygric swelling and salt loading tests were also included. To identify similarities between individual sandstones or to define groups of specific sandstone types, principle component analysis, cluster analysis and factor analysis were applied. Our results show that composition and porosity evolution during diagenesis is a very important control on the petrophysical properties of a building stone. The relationship between intergranular volume, cementation and grain contact, can also provide valuable information to predict the strength properties. Since the samples investigated mainly originate from the Triassic German epicontinental basin, arkoses and feldspar-arenites are underrepresented. In general, the sandstones can be grouped as follows: i) quartzites, highly mature with a primary porosity of about 40%, ii) quartzites, highly mature, showing a primary porosity of 40% but with early clay infiltration, iii) sublitharenites-lithic arenites exhibiting a lower primary porosity, higher cementation with quartz and Fe-oxides ferritic and iv) sublitharenites-lithic arenites with a higher content of pseudomatrix. However, in the last two groups the feldspar and lithoclasts can also show considerable alteration. All sandstone groups differ with respect to the pore space and strength data, as well as water uptake properties, which were obtained by linear regression analysis. Similar petrophysical properties are discernible for each type when using principle component analysis. Furthermore, strength as well as the porosity of sandstones shows distinct differences considering their stratigraphic ages and the compositions. The relationship between porosity, strength as well as salt resistance could also be verified. Hygric swelling shows an interrelation to pore size type, porosity and strength but also to the degree of alteration (e.g. lithoclasts, pseudomatrix). To summarize, the different regression analyses and the calculated confidence regions provide a significant tool to classify the petrographical and petrophysical parameters of sandstones. Based on this, the durability and the weathering behavior of the sandstone groups can be constrained. Keywords: sandstones, petrographical & petrophysical properties, predictive approach, statistical investigation

Learning atoms for materials discovery.

PubMed

Zhou, Quan; Tang, Peizhe; Liu, Shenxiu; Pan, Jinbo; Yan, Qimin; Zhang, Shou-Cheng

2018-06-26

Exciting advances have been made in artificial intelligence (AI) during recent decades. Among them, applications of machine learning (ML) and deep learning techniques brought human-competitive performances in various tasks of fields, including image recognition, speech recognition, and natural language understanding. Even in Go, the ancient game of profound complexity, the AI player has already beat human world champions convincingly with and without learning from the human. In this work, we show that our unsupervised machines (Atom2Vec) can learn the basic properties of atoms by themselves from the extensive database of known compounds and materials. These learned properties are represented in terms of high-dimensional vectors, and clustering of atoms in vector space classifies them into meaningful groups consistent with human knowledge. We use the atom vectors as basic input units for neural networks and other ML models designed and trained to predict materials properties, which demonstrate significant accuracy. Copyright © 2018 the Author(s). Published by PNAS.

Experimental Evaluation of Equivalent-Fluid Models for Melamine Foam

NASA Technical Reports Server (NTRS)

Allen, Albert R.; Schiller, Noah H.

2016-01-01

Melamine foam is a soft porous material commonly used in noise control applications. Many models exist to represent porous materials at various levels of fidelity. This work focuses on rigid frame equivalent fluid models, which represent the foam as a fluid with a complex speed of sound and density. There are several empirical models available to determine these frequency dependent parameters based on an estimate of the material flow resistivity. Alternatively, these properties can be experimentally educed using an impedance tube setup. Since vibroacoustic models are generally sensitive to these properties, this paper assesses the accuracy of several empirical models relative to impedance tube measurements collected with melamine foam samples. Diffuse field sound absorption measurements collected using large test articles in a laboratory are also compared with absorption predictions determined using model-based and measured foam properties. Melamine foam slabs of various thicknesses are considered.

Liquid electrolyte informatics using an exhaustive search with linear regression.

PubMed

Sodeyama, Keitaro; Igarashi, Yasuhiko; Nakayama, Tomofumi; Tateyama, Yoshitaka; Okada, Masato

2018-06-14

Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast to solid materials, disordered liquid solution properties have been less studied by data-driven information techniques. Here, we examined the estimation accuracy and efficiency of three information techniques, multiple linear regression (MLR), least absolute shrinkage and selection operator (LASSO), and exhaustive search with linear regression (ES-LiR), by using coordination energy and melting point as test liquid properties. We then confirmed that ES-LiR gives the most accurate estimation among the techniques. We also found that ES-LiR can provide the relationship between the "prediction accuracy" and "calculation cost" of the properties via a weight diagram of descriptors. This technique makes it possible to choose the balance of the "accuracy" and "cost" when the search of a huge amount of new materials was carried out.

Press-hardening of zinc coated steel - characterization of a new material for a new process

NASA Astrophysics Data System (ADS)

Kurz, T.; Larour, P.; Lackner, J.; Steck, T.; Jesner, G.

2016-11-01

Press-hardening of zinc-coated PHS has been limited to the indirect process until a pre-cooling step was introduced before the hot forming to prevent liquid metal embrittlement. Even though that's only a minor change in the process itself it does not only eliminate LME, but increases also the demands on the base material especially in terms of hardenability or phase transformations at temperatures below 700 °C in general. This paper deals with the characterization of a modified zinc-coated material for press-hardening with pre-cooling that assures a robust process. The pre-cooling step itself and especially the transfer of the blank in the hot-forming die is more demanding than the standard 22MnB5 can stand to ensure full hardenability. Therefore the transformation behavior of the modified material is shown in CCT and TTT diagrams. Of the same importance are the changed hot forming temperature and flow curves for material at lower temperatures than typically used in direct hot forming. The resulting mechanical properties after hardening from tensile testing and bending tests are shown in detail. Finally some results from side impact crash tests and correlations of the findings with mechanical properties such as fracture elongation, tensile strength, VDA238 bending angle at maximum force as well as postuniform bending slope are given as well. Fracture elongation is shown to be of little help for damage prediction in side impact crash. Tensile strength and VDA bending properties enable however some accurate prediction of the PHS final damage behavior in bending dominated side impact load case.

Time-dependent deformation of titanium metal matrix composites

NASA Technical Reports Server (NTRS)

Bigelow, C. A.; Bahei-El-din, Y. A.; Mirdamadi, M.

1995-01-01

A three-dimensional finite element program called VISCOPAC was developed and used to conduct a micromechanics analysis of titanium metal matrix composites. The VISCOPAC program uses a modified Eisenberg-Yen thermo-viscoplastic constitutive model to predict matrix behavior under thermomechanical fatigue loading. The analysis incorporated temperature-dependent elastic properties in the fiber and temperature-dependent viscoplastic properties in the matrix. The material model was described and the necessary material constants were determined experimentally. Fiber-matrix interfacial behavior was analyzed using a discrete fiber-matrix model. The thermal residual stresses due to the fabrication cycle were predicted with a failed interface, The failed interface resulted in lower thermal residual stresses in the matrix and fiber. Stresses due to a uniform transverse load were calculated at two temperatures, room temperature and an elevated temperature of 650 C. At both temperatures, a large stress concentration was calculated when the interface had failed. The results indicate the importance of accuracy accounting for fiber-matrix interface failure and the need for a micromechanics-based analytical technique to understand and predict the behavior of titanium metal matrix composites.

Non-equilibrium dissipative supramolecular materials with a tunable lifetime

NASA Astrophysics Data System (ADS)

Tena-Solsona, Marta; Rieß, Benedikt; Grötsch, Raphael K.; Löhrer, Franziska C.; Wanzke, Caren; Käsdorf, Benjamin; Bausch, Andreas R.; Müller-Buschbaum, Peter; Lieleg, Oliver; Boekhoven, Job

2017-07-01

Many biological materials exist in non-equilibrium states driven by the irreversible consumption of high-energy molecules like ATP or GTP. These energy-dissipating structures are governed by kinetics and are thus endowed with unique properties including spatiotemporal control over their presence. Here we show man-made equivalents of materials driven by the consumption of high-energy molecules and explore their unique properties. A chemical reaction network converts dicarboxylates into metastable anhydrides driven by the irreversible consumption of carbodiimide fuels. The anhydrides hydrolyse rapidly to the original dicarboxylates and are designed to assemble into hydrophobic colloids, hydrogels or inks. The spatiotemporal control over the formation and degradation of materials allows for the development of colloids that release hydrophobic contents in a predictable fashion, temporary self-erasing inks and transient hydrogels. Moreover, we show that each material can be re-used for several cycles.