Materials Science and Engineering Commons^™

Development Of Novel N-Isopropylacrylamide (Nipaam) Based Hydrogels With Varying Content Of Chrysin Multiacrylate, Shuo Tang, Martha Floy, Rohit Bhandari, Thomas D. Dziubla, J. Zach Hilt

Chemical and Materials Engineering Faculty Publications

A series of novel temperature responsive hydrogels were synthesized by free radical polymerization with varying content of chrysin multiacrylate (ChryMA). The goal was to study the impact of this novel polyphenolic-based multiacrylate on the properties of N-isopropylacrylamide (NIPAAm) hydrogels. The temperature responsive behavior of the copolymerized gels was characterized by swelling studies, and their lower critical solution temperature (LCST) was characterized through differential scanning calorimetry (DSC). It was shown that the incorporation of ChryMA decreased the swelling ratios of the hydrogels and shifted their LCSTs to a lower temperature. Gels with different ChryMA content showed different levels of response to …

Investigation Of Photo-Responsive Titania Surfaces, Evan Hyden, Matthew J. Beck

Commonwealth Computational Summit

Titania (TiO₂) is an oxide commonly used for photocatalysis. This proclivity to form free radicals when exposed to light has also prompted interest in applying porous TiO₂ as a reactive/responsive membrane. Surfaces of both main polymorphs of TiO₂ (especially rutile {110} and anatase {101}) have been shown to be stable and photo-active.

Polyacrylic acid (PAA) is a molecule of interest as changes in pH can cause the molecule to contract or expand, due to changes in the charge distribution relating to the carboxyl group. Due to TiO₂’s ability to generate photocarriers, we hypothesize that …

Computational Materials Characterization, Discovery, And Design With High Performance Computing, Qunfei Zhou, Xiaotao Liu, Tyler Maxwell, Thomas John Balk, Matthew J. Beck

Commonwealth Computational Summit

No abstract provided.

Spontaneous Jumping, Bouncing And Trampolining Of Hydrogel Drops On A Heated Plate, Jonathan T. Pham, Maxime Paven, Sanghyuk Wooh, Tadashi Kajiya, Hans-Jürgen Butt, Doris Vollmer

Chemical and Materials Engineering Faculty Publications

The contact between liquid drops and hot solid surfaces is of practical importance for industrial processes, such as thermal spraying and spray cooling. The contact and bouncing of solid spheres is also an important event encountered in ball milling, powder processing, and everyday activities, such as ball sports. Using high speed video microscopy, we demonstrate that hydrogel drops, initially at rest on a surface, spontaneously jump upon rapid heating and continue to bounce with increasing amplitudes. Jumping is governed by the surface wettability, surface temperature, hydrogel elasticity, and adhesion. A combination of low-adhesion impact behavior and fast water vapor formation …

Note On The Rate And Energy Efficiency Limits For Additive Manufacturing, Timothy Gutowski, Sheng Jiang, Daniel Cooper, Gero Corman, Michael Hausmann, Jan-Anders Manson, Timo Schudeleit, Konrad Wegener, Matias Sabelle, Jorge Ramos-Grez, Dusan P. Sekulic

Mechanical Engineering Faculty Publications

We review the process rates and energy intensities of various additive processing technologies and focus on recent progress in improving these metrics for laser powder bed fusion processing of metals, and filament and pellet extrusion processing of polymers and composites. Over the last decade, observed progress in raw build rates has been quite substantial, with laser metal processes improving by about 1 order of magnitude, and polymer extrusion processes by more than 2 orders of magnitude. We develop simple heat transfer models that explain these improvements, point to other possible strategies for improvement, and highlight rate limits. We observe a …

Tuning Properties Of Poly(Ethylene Glycol)-Block-Poly(Simvastatin) Copolymers Synthesized Via Triazabicyclodecene, Theodora A. Asafo-Adjei, Thomas D. Dziubla, David A. Puleo

Biomedical Engineering Faculty Publications

Simvastatin was polymerized into copolymers to better control drug loading and release for therapeutic delivery. When using the conventional stannous octoate catalyst in ring-opening polymerization (ROP), reaction temperatures ≥ 200 °C were required, which promoted uncontrollable and undesirable side reactions. Triazabicyclodecene (TBD), a highly reactive guanidine base organocatalyst, was used as an alternative to polymerize simvastatin. Polymerization was achieved at 150 °C using 5 kDa methyl-terminated poly(ethylene glycol) (mPEG) as the initiator. ROP reactions with 2 kDa or 550 Da mPEG initiators were also successful using TBD at 150 °C instead of stannous octoate, which required a higher reaction temperature. …

Orientation Dependent Compression Behavior Of Co35Ni35Al30 Single Crystals, Peizhen Li, Haluk E. Karaca, Yury I. Chumlyakov

Mechanical Engineering Faculty Publications

The shape memory effect (SME) and superelasticity (SE) behavior of homogenized Co₃₅Ni₃₅Al₃₀ single crystals were systematically characterized along the [100], [110] and [111] orientations under compression. The shape memory behavior of CoNiAl was found to be highly orientation and stress/temperature dependent. Maximum compressive recoverable strains were 3.98 % in [110], 3 % in [100] and 0.30 % in [111] orientations, respectively. The Co₃₅Ni₃₅Al₃₀ demonstrated a very high superelastic temperature window of more than 350 °C along the [100] and [110] orientations. Moreover, two-way shape memory effect with very low thermal …

Improving The Thermal Stability Of Cellobiohydrolase Cel7a From Hypocrea Jecorina By Directed Evolution, Frits Goedegebuur, Lydia Dankmeyer, Peter Gualfetti, Saeid Karkehabadi, Henrik Hansson, Suvamay Jana, Vicky Huynh, Bradley R. Kelemen, Paulien Kruithof, Edmund A. Larenas, Pauline J. M. Teunissen, Jerry Ståhlberg, Christina M. Payne, Colin Mitchinson, Mats Sandgren

Chemical and Materials Engineering Faculty Publications

Secreted mixtures of Hypocrea jecorina cellulases are able to efficiently degrade cellulosic biomass to fermentable sugars at large, commercially relevant scales. H. jecorina Cel7A, cellobiohydrolase I, from glycoside hydrolase family 7, is the workhorse enzyme of the process. However, the thermal stability of Cel7A limits its use to processes where temperatures are no higher than 50 °C. Enhanced thermal stability is desirable to enable the use of higher processing temperatures and to improve the economic feasibility of industrial biomass conversion. Here, we enhanced the thermal stability of Cel7A through directed evolution. Sites with increased thermal stability properties were combined, and …

Analysis And Modeling Of The Growth Of Intermetallic Compounds In Aluminum–Steel Joints, Gang Zhang, Manjiao Chen, Yu Shi, Jiankang Huang, Fuqian Yang

Chemical and Materials Engineering Faculty Publications

In this work, we experimentally and numerically studied the microstructures and growth of intermetallic compounds (IMCs) formed in Al–Fe (aluminum–steel) joints welded by a pulsed double electrode gas metal arc welding (DE-GMAW)-brazing method. The IMCs consist of Fe₂Al₅ and FeAl₃, with Fe₂Al₅ being the main compound in the joints. The thickness of an IMC layer increases with an increase of the welding current (heat input) into the base metal. EBSD measurement suggests that the preferred crystal orientation of the Fe₂Al₅ IMC likely provides the necessary path for Al atoms …

Glucose Recovery From Different Corn Stover Fractions Using Dilute Acid And Alkaline Pretreatment Techniques, D. Aboagye, N. Banadda, R. Kambugu, Jeffrey Seay, N. Kiggundu, A. Zziwa, I. Kabenge

Chemical and Materials Engineering Faculty Publications

Background: Limited availability of corn stover due to the competing uses (organic manure, animal feed, bio-materials, and bioenergy) presents a major concern for its future in the bio-economy. Furthermore, biomass research has exhibited different results due to the differences in the supply of enzymes and dissimilar analytical methods. The effect of the two leading pretreatment techniques (dilute acid and alkaline) on glucose yield from three corn stover fractions (cob, stalk, and leaf) sourced from a single harvest in Uganda were studied at temperatures 100, 120, 140, and 160 °C over reaction times of 5, 10, 30, and 60 min.

Results: …

Suppression Of Magnetism In Ba5Alir2O11: Interplay Of Hund's Coupling, Molecular Orbitals, And Spin-Orbit Interaction, Sergey V. Streltsov, Gang Cao, Daniel I. Khomskii

Center for Advanced Materials Faculty Publications

The electronic and magnetic properties of Ba₅AlIr₂O₁₁ containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the …

Real-Time Sensing Of Single-Ligand Delivery With Nanoaperture-Integrated Microfluidic Devices, W. Elliott Martin, Ning Ge, Bernadeta R. Srijanto, Emily Furnish, C. Patrick Collier, Christine A. Trinkle, Christopher I. Richards

Chemistry Faculty Publications

The measurement of biological events on the surface of live cells at the single-molecule level is complicated by several factors including high protein densities that are incompatible with single-molecule imaging, cellular autofluorescence, and protein mobility on the cell surface. Here, we fabricated a device composed of an array of nanoscale apertures coupled with a microfluidic delivery system to quantify single-ligand interactions with proteins on the cell surface. We cultured live cells directly on the device and isolated individual epidermal growth factor receptors (EGFRs) in the apertures while delivering fluorescently labeled epidermal growth factor. We observed single ligands binding to EGFRs, …

Comparison Between Single Loading–Unloading Indentation And Continuous Stiffness Indentation, Yun-Fei Jia, Yuan-Yuan Cui, Fu-Zhen Xuan, Fuqian Yang

Chemical and Materials Engineering Faculty Publications

Experiments are performed on fused silica, Si, and duplex stainless steel to examine whether the CSM (continuous stiffness indentation) method will provide approximately the “same” results of contact modulus and indentation hardness as those measured from the quasi-static single loading–unloading indentation. The experimental results show that the elastic modulus measured by the CSM method is compatible with that by the quasi-static loading–unloading method for hard materials, while there exists a percentage difference of ∼21.3% between the smallest value and the largest vale of the measured indentation hardnesses from the CSM method for fused silica and a percentage difference of ∼15.3% …

Anion Exchange Membrane Capacitive Deionization Cells, Ayokunle Omosebi, Xin Gao, Nicolas Holubowitch, Zhiao Li, James Landon, Kunlei Liu

Center for Applied Energy Research Faculty and Staff Publications

The electrochemical response of capacitive deionization (CDI) employing a single anion exchange membrane (AEM-CDI) is contrasted to conventional two-membrane CDI (MCDI) formed with complementary anion and cation exchange membranes. Pristine activated carbon cloth electrodes that possess native positive surface charge in solution were used as both anode (positive electrode) and cathode (negative electrode) in these cells. In a separate set of tests to investigate the impact of surface charge modification on deionization responses, the single and dual membrane cells were formed with asymmetric electrodes (AEM-aCDI and aMCDI) consisting of nitric acid oxidized electrodes that possess negative surface charge as the …

Size And Shape Distributions Of Primary Crystallites In Titania Aggregates, Eric A. Grulke, Kazuhiro Yamamoto, Kazuhiro Kumagai, Ines Häusler, Werner Österle, Erik Ortel, Vasile-Dan Hodoroaba, Scott C. Brown, Christopher Chan, Jiwen Zheng, Kenji Yamamoto, Kouji Yashiki, Nam Woong Song, Young Heon Kim, Aleksandr B Stefaniak, D. Schwegler-Berry, Victoria A. Coleman, Åsa K. Jämting, Jan Herrmann, Toru Arakawa, Woodrow W. Burchett, Joshua W. Lambert, Arnold J. Stromberg

Chemical and Materials Engineering Faculty Publications

The primary crystallite size of titania powder relates to its properties in a number of applications. Transmission electron microscopy was used in this interlaboratory comparison (ILC) to measure primary crystallite size and shape distributions for a commercial aggregated titania powder. Data of four size descriptors and two shape descriptors were evaluated across nine laboratories. Data repeatability and reproducibility was evaluated by analysis of variance. One-third of the laboratory pairs had similar size descriptor data, but 83% of the pairs had similar aspect ratio data. Scale descriptor distributions were generally unimodal and were well-described by lognormal reference models. Shape descriptor distributions …

Desulfination By 2′-Hydroxybiphenyl-2-Sulfinate Desulfinase Proceeds Via Electrophilic Aromatic Substitution By The Cysteine-27 Proton, Inacrist Geronimo, Shawn R. Nigam, Christina M. Payne

Chemical and Materials Engineering Faculty Publications

Biodesulfurization is an attractive option for enzymatically removing sulfur from the recalcitrant thiophenic derivatives that comprise the majority of organosulfur compounds remaining in hydrotreated petroleum products. Desulfurization in the bacteria Rhodococcus erythropolis follows a four-step pathway culminating in C–S bond cleavage in the 2′-hydroxybiphenyl-2-sulfinate (HBPS) intermediate to yield 2-hydroxybiphenyl and bisulfite. The reaction, catalyzed by 2′-hydroxybiphenyl-2-sulfinate desulfinase (DszB), is the rate-limiting step and also the least understood, as experimental evidence points to a mechanism unlike that of other desulfinases. On the basis of structural and biochemical evidence, two possible mechanisms have been proposed: nucleophilic addition and electrophilic aromatic substitution. Density …

Pore Functionalized Pvdf Membranes With In-Situ Synthesized Metal Nanoparticles: Material Characterization, And Toxic Organic Degradation, Hongyi Wan, Nicolas J. Briot, Anthony Saad, Lindell E. Ormsbee, Dibakar Bhattacharyya

Chemical and Materials Engineering Faculty Publications

Functionalized PVDF membrane platforms were developed for environmentally benign in-situ nanostructured Fe/Pd synthesis and remediation of chlorinated organic compounds. To prevent leaching and aggregation, nanoparticle catalysts were integrated into membrane domains functionalized with poly (acrylic acid). Nanoparticles of 16–19 nm were observed inside the membrane pores by using focused ion beam (FIB). This technique prevents mechanical deformation of the membrane, compared to the normal SEM preparation methods, thus providing a clean, smooth surface for nanoparticles characterization. This allowed quantification of nanoparticle properties (size and distribution) versus depth underneath the membrane surface (0–20 μm). The results showed that nanoparticles were uniformly …

Real-Time Atomistic Observation Of Structural Phase Transformations In Individual Hafnia Nanorods, Bethany M. Hudak, Sean W. Depner, Gregory R. Waetzig, Anjana Talapatra, Raymundo Arroyave, Sarbajit Banerjee, Beth S. Guiton

Chemistry Faculty Publications

High-temperature phases of hafnium dioxide have exceptionally high dielectric constants and large bandgaps, but quenching them to room temperature remains a challenge. Scaling the bulk form to nanocrystals, while successful in stabilizing the tetragonal phase of isomorphous ZrO₂, has produced nanorods with a twinned version of the room temperature monoclinic phase in HfO₂. Here we use in situ heating in a scanning transmission electron microscope to observe the transformation of an HfO₂ nanorod from monoclinic to tetragonal, with a transformation temperature suppressed by over 1000°C from bulk. When the nanorod is annealed, we observe with …

Synthesis Of Graphene Oxide Membranes And Their Behavior In Water And Isopropanol, Ashish Aher, Yuguang Cai, Mainak Majumder, Dibakar Bhattacharyya

Chemical and Materials Engineering Faculty Publications

Graphene oxide (GO) membrane has been synthesized on commercial polysulfone ultrafiltration membranes (Pore size: 17 nm) using the drop casting method followed by baking at 90 C for 24 h. Baking resulted in the reduction of GO and removal of bulk water intercalated in the GO sheets. Deposited GO film showed high stability under shear stress variation. This work shows that water adsorption on the GO membrane determines its permeation performance. Despite the higher viscosity of isopropyl alcohol (IPA), its permeability was 7 times higher than water through the baked (“dry”) GO membranes, which were never contacted with water. However, …

Chemically Stable Artificial Sei For Li-Ion Battery Electrodes, Qinglin Zhang, Lei Han, Jie Pan, Zhi Chen, Yang-Tse Cheng

Chemical and Materials Engineering Faculty Publications

The importance of coating's chemical stability in lithium-ion batteries has been demonstrated by this study. It is well known that the mechanical properties determine the cycle life, and chemical stability or chemical degradation rate determines the calendar life. In this study, we used HfO₂ coatings prepared by atomic layer deposition as an example to show the chemical stability of the coatings for lithium ion battery electrodes.

Synthesis And Catalytic Applications Of Non-Metal Doped Mesoporous Titania, Syed Z. Islam, Suraj R. Nagpure, Doo Young Kim, Stephen E. Rankin

Chemical and Materials Engineering Faculty Publications

Mesoporous titania (mp-TiO₂) has drawn tremendous attention for a diverse set of applications due to its high surface area, interfacial structure, and tunable combination of pore size, pore orientation, wall thickness, and pore connectivity. Its pore structure facilitates rapid diffusion of reactants and charge carriers to the photocatalytically active interface of TiO₂. However, because the large band gap of TiO₂ limits its ability to utilize visible light, non-metal doping has been extensively studied to tune the energy levels of TiO₂. While first-principles calculations support the efficacy of this approach, it is challenging to …

Intracellular Nanoparticle Dynamics Affected By Cytoskeletal Integrity, Martha E. Grady, Emmabeth Parrish, Matthew A. Caporizzo, Sarah C. Seeger, Russell J. Composto, David M. Eckmann

Mechanical Engineering Faculty Publications

The cell interior is a crowded chemical space, which limits the diffusion of molecules and organelles within the cytoplasm, affecting the rates of chemical reactions. We provide insight into the relationship between non-specific intracellular diffusion and cytoskeletal integrity. Quantum dots entered the cell through microinjection and their spatial coordinates were captured by tracking their fluorescence signature as they diffused within the cell cytoplasm. Particle tracking revealed significant enhancement in the mobility of biocompatible quantum dots within fibrosarcoma cells versus their healthy counterparts, fibroblasts, as well as in actin destabilized fibroblasts versus untreated fibroblasts. Analyzing the displacement distributions provided insight into …

Incorporating Poly(3-Hexyl Thiophene) Into Orthogonally Aligned Cylindrical Nanopores Of Titania For Optoelectronics, Suraj R. Nagpure, James F. Browning, Stephen E. Rankin

Chemical and Materials Engineering Faculty Publications

The incorporation of hole conducting polymer poly(3-hexyl thiophene) (P3HT) into the 8-9 nm cylindrical nanopores of titania is investigated using films with a unique orthogonally oriented hexagonal close packed mesostructure. The films are synthesized using evaporation induced self-assembly (EISA) with Pluronic triblock copolymer F127 as the structure directing agent. The orthogonally oriented cylindrical nanopore structure was chosen over a cubic structure because confinement in uniform cylindrical channels is hypothesized to enhance hole conductivity of P3HT by inducing local polymer chain ordering. Orthogonal orientation of the cylindrical nanopores is achieved by modifying the substrate (FTO-coated glass slides) with crosslinked F127. After …

Toxicity Evaluation Of Magnetic Hyperthermia Induced By Remote Actuation Of Magnetic Nanoparticles In 3d Micrometastasic Tumor Tissue Analogs For Triple Negative Breast Cancer, Nathanael A. Stocke, Pallavi Sethi, Amar Jyoti, Ryan Chan, Susanne M. Arnold, J. Zach Hilt, Meenakshi Upreti

Chemical and Materials Engineering Faculty Publications

Magnetic hyperthermia as a treatment modality is acquiring increased recognition for loco-regional therapy of primary and metastatic lung malignancies by pulmonary delivery of magnetic nanoparticles (MNP). The unique characteristic of magnetic nanoparticles to induce localized hyperthermia in the presence of an alternating magnetic field (AMF) allows for preferential killing of cells at the tumor site. In this study we demonstrate the effect of hyperthermia induced by low and high dose of MNP under the influence of an AMF using 3D tumor tissue analogs (TTA) representing the micrometastatic, perfusion independent stage of triple negative breast cancer (TNBC) that infiltrates the lungs. …

Single Molecule-Level Study Of Donor-Acceptor Interactions And Nanoscale Environment In Blends, Nicole Quist, Rebecca Grollman, Jeremy Rath, Alex Robertson, Michael Haley, John E. Anthony, Oksana Ostroverkhova

Chemistry Faculty Publications

Organic semiconductors have attracted considerable attention due to their applications in low-cost (opto)electronic devices. The most successful organic materials for applications that rely on charge carrier generation, such as solar cells, utilize blends of several types of molecules. In blends, the local environment strongly influences exciton and charge carrier dynamics. However, relationship between nanoscale features and photophysics is difficult to establish due to the lack of necessary spatial resolution. We use functionalized fluorinated pentacene (Pn) molecule as single molecule probes of intermolecular interactions and of the nanoscale environment in blends containing donor and acceptor molecules. Single Pn donor (D) molecules …

A Novel Composite Hydrogen Sensor Based On Pd Nanoclusters/Tio2 Nanotube Arrays, X. B. Wei, X. H. Yang, T. Wu, H. Y. Pang, G. D. Lv, S. H. Wu, S. B. Li, Zhi Chen

Electrical and Computer Engineering Faculty Publications

A novel composite hydrogen sensor, consisting of Pd nanoclusters/TiO₂ nanotube arrays, was fabricated and evaluated at room temperature. The Pd nanoclusters layer was deposited on top surface of the nanotube arrays by using a direct current (DC) magnetron sputtering method. Resistive response of the composite sensors to 0.5% hydrogen was measured. Experimental results indicated that the Pd nanoclusters can quickly and continually form or break multiple passages by absorbing or desorbing hydrogen, so that the composite hydrogen sensors have promising hydrogen sensitivity at room temperature.

Structure And Physical Properties Of Srniru5O11 Single Crystals: An R-Type Ferrite Based On Ordered Kagome Nets, L. Shlyk, Lance E. De Long, R. Niewa

Physics and Astronomy Faculty Publications

Single crystals of the R-type ferrite SrNiRu₅O₁₁ were grown from a chloride flux. The hexagonal crystal structure contains ruthenium located on distorted kagome nets. The low-temperature dc magnetic susceptibilities (χ_⊥ and χ_∥, perpendicular and parallel to the c axis, respectively) diverge as T^−0.3, and do not exhibit any indication of long-range magnetic order down to 4.5 K. The electrical resistivity varies as T^1.6 below 40 K, which is typical of non-Fermi liquids, and may originate from a competition between residual magnetic interactions among Ni²⁺ (S = 1) spins …

Field-Induced Formation And Growth Of Pillars On Films Of Bisphenol-A-Polycarbonate, Yu-Fan Chuang, Jyun-Siang Peng, Fuqian Yang, Donyau Chiang, Sanboh Lee

Chemical and Materials Engineering Faculty Publications

An electric field is used to construct pillars on films of bisphenol-A-polycarbonate (BPAPC) between two parallel electrodes. Both the size and density of the pillars are dependent on the film thickness. For the same experimental conditions, thicker films will lead to the formation of pillars of larger sizes and smaller densities. The time dependence of the average diameter of the pillars is found to be a linear function of the square root of the difference between the annealing time and incubation time. The temperature dependence of the temporal evolution of the pillars follows the Arrhenius relation with an activation enthalpy …

Fatigue Properties And Damage Mechanism Of A Cr-Mn Austenite Steel, Z. Q. Lv, Pei Cai, T. Yu, Yan Jin, H. F. Zhang, Tongguang Zhai, W. T. Fu

Chemical and Materials Engineering Faculty Publications

The fatigue properties and the damage mechanism of a Cr-Mn austenite steel were investigated using four-point bend fatigue testing. The stress-number of cycles to failure (S-N) curve of the Cr-Mn austenite steel was measured at room temperature, at the frequency of f=20 Hz and the stress ratio of R=0.1. The fatigue strength of this Cr-Mn austenite steel was measured to be 503 MPa in the maximum stress. Multiple cracks are initiated on the sample surface after fatigue failure tests, and usually only one or two of them can lead to the final failure of the samples. Most of the cracks …

Interplay Of Composition, Structure, And Electron Density Of States In W-Os Cathode Materials And Relationship With Thermionic Emission, Qunfei Zhou, Thomas John Balk, Matthew J. Beck

Chemical and Materials Engineering Faculty Publications

The presence and composition of W-Os alloys have been found to significantly affect the thermionic emission properties of Os-coated tungsten dispenser cathodes. However, the comprehensive understanding of structure–property relationships needed to design improved tungsten cathodes with larger thermionic emission is still lacking. In this study, composition–structure–property relationships governing thermionic emission from W-Os alloys were investigated using quantum mechanical calculations. Low-energy W-Os atomic configurations at various compositions were determined from first-principles calculations based on density functional theory in combination with cluster expansion calculations. Electronic properties were investigated in terms of the electron density of states. The relative position of the Fermi …