Ternary Libraries Research Articles

In-Situ Corrosion Screening of Co-Sputtered (Fe-Cr-Ni) Alloy Thin Film Library in Simulated Human Physiological Condition

High throughput combinatorial analysis is a cost effective and time saving approach for characterizing a wide range of alloys. This technique can be used to optimize the chemical composition for several applications i.e. corrosion resistance and pharmaceutical[1-2]. Austenitic stainless-steel (AISI 316L and ASTM F-55) exhibits excellent load bearing and tribocorrosion resistance in human body condition[3]. However, these alloys have shown ineffectiveness to resist the localized form of corrosion and harmful release of metallic ions i.e. Ni, Cr and Fe in the human body[4].Hereby a ternary library with a compositional matrix of Fe (59-86 at.%), Ni (3-15 at.%) and Cr (9-30 at.%) is produced through co-sputtering. All compositions exhibited a columnar grain structure with pointy tips. The grain size ranged between 10-50 nm. Broad peaks corresponding to respective (110) and (211) planes of rt Fe (BCC) were detected in XRD patterns. These peaks were tentatively assigned to the solid solution of Fe with Cr and Ni. All electrochemical experiments were undertaken in Ringer’s solution at 37 oC by means of an in house-built flow type scanning droplet cell microscope. Additionally, the used electrolyte was analyzed by inductively coupled plasma optical emission spectroscopy (ICP-OES). It was observed that as the Fe concentration increases more than 82 at.%, the preferential dissolution of Fe occurred continuously during cyclic voltammetry experiments. Simultaneously, Cr exhibited a surface enrichment (non-congruent dissolution) at all concentrations, but a minimum of (14-16 at.%) is required to behold the significant passivity. Interestingly, no metal was detected above detection limit during cyclic voltammetry for the alloys with compositions containing Ni > 11 at.% and Cr > 20 at.%. This work shows the influence of each constituent (Fe, Ni and Cr) on the passivity of Fe-Cr-Ni ternary system. Hence, it can also be perceived as a guideline for the surge of better performing Fe-Cr-Ni ternary alloys as a biomedical implant.

Efficient Exploration of the Composition Space in Ternary Organic Solar Cells by Combining High‐Throughput Material Libraries and Hyperspectral Imaging

AbstractOrganic solar cells based on ternary active layers can lead to higher power conversion efficiencies than corresponding binaries, and improved stability. The parameter space for optimization of multicomponent systems is considerably more complex than that of binaries, due to both, a larger number of parameters (e.g., two relative compositions rather than one) and intricate morphology–property correlations. Most experimental reports to date reasonably limit themselves to a relatively narrow subset of compositions (e.g., the 1:1 donor/s:acceptor/s trajectory). This work advances a methodology that allows exploration of a large fraction of the ternary phase space employing only a few (<10) samples. Each sample is produced by a designed sequential deposition of the constituent inks, and results in compositions gradients with ≈5000 points/sample that cover about 15%–25% of the phase space. These effective ternary libraries are then colocally imaged by a combination of photovoltaic techniques (laser and white light photocurrent maps) and spectroscopic techniques (Raman, photoluminescence, absorption). The generality of the methodology is demonstrated by investigating three ternary systems, namely PBDB‐T:ITIC:PC70BM, PTB7‐Th:ITIC:PC70BM, and P3HT:O‐IDFBR:O‐IDTBR. Complex performance‐structure landscapes through the ternary diagram as well as the emergence of several performance maxima are discovered.

Generating information-rich high-throughput experimental materials genomes using functional clustering via multitree genetic programming and information theory.

High-throughput experimental methodologies are capable of synthesizing, screening and characterizing vast arrays of combinatorial material libraries at a very rapid rate. These methodologies strategically employ tiered screening wherein the number of compositions screened decreases as the complexity, and very often the scientific information obtained from a screening experiment, increases. The algorithm used for down-selection of samples from higher throughput screening experiment to a lower throughput screening experiment is vital in achieving information-rich experimental materials genomes. The fundamental science of material discovery lies in the establishment of composition-structure-property relationships, motivating the development of advanced down-selection algorithms which consider the information value of the selected compositions, as opposed to simply selecting the best performing compositions from a high throughput experiment. Identification of property fields (composition regions with distinct composition-property relationships) in high throughput data enables down-selection algorithms to employ advanced selection strategies, such as the selection of representative compositions from each field or selection of compositions that span the composition space of the highest performing field. Such strategies would greatly enhance the generation of data-driven discoveries. We introduce an informatics-based clustering of composition-property functional relationships using a combination of information theory and multitree genetic programming concepts for identification of property fields in a composition library. We demonstrate our approach using a complex synthetic composition-property map for a 5 at. % step ternary library consisting of four distinct property fields and finally explore the application of this methodology for capturing relationships between composition and catalytic activity for the oxygen evolution reaction for 5429 catalyst compositions in a (Ni-Fe-Co-Ce)Ox library.

Evaluation of the SO2 and NH3 Gas Adsorption Properties of CuO/ZnO/Mn3O4 and CuO/ZnO/NiO Ternary Impregnated Activated Carbon Using Combinatorial Materials Science Methods

Impregnated activated carbons (IAC) are widely used materials for the removal of toxic gases in personal respiratory protection applications. The combinatorial method has been employed to prepare IACs containing different types of metal oxides in various proportions and evaluate their adsorption performance for low molecular weight gases, such as SO(2) and NH(3), under dry conditions. Among the metal oxides used for the study, Mn(3)O(4) was found to have the highest capacity for retaining SO(2) gas under dry conditions. NiO and ZnO were found to have similar NH(3) adsorption capacities which are higher than the NH(3) capacities observed for the other metal oxide impregnants used in the study. Although Cu- or Zn-based impregnants and their combinations have been extensively studied and used as gas adsorbents, neither Mn(3)O(4) nor NiO have been incorporated in the formulations used. In this study, ternary libraries of IACs with various combinations of CuO/ZnO/Mn(3)O(4) and CuO/ZnO/NiO were studied and evaluated for their adsorption of SO(2) and NH(3) gases. Combinations of CuO, ZnO, and Mn(3)O(4) were found to have the potential to be multigas adsorbents compared to formulations that contain NiO.

SO2 and NH3 Gas Adsorption on a Ternary ZnO/CuO/CuCl2 Impregnated Activated Carbon Evaluated Using Combinatorial Methods

Ternary libraries of 64 ZnO/CuO/CuCl(2) impregnated activated carbon samples were prepared on untreated or HNO(3)-treated carbon and evaluated for their SO(2) and NH(3) gas adsorption properties gravimetrically using a combinatorial method. CuCl(2) is shown to be a viable substitute for HNO(3) and some compositions of ternary ZnO/CuO/CuCl(2) impregnated carbon samples prepared on untreated carbon provided comparable SO(2) and NH(3) gas removal capacities to the materials prepared on HNO(3)-treated carbon. Through combinatorial methods, it was determined that the use of HNO(3) in this multigas adsorbent formulation can be avoided.

Gas Adsorption Properties of the Ternary ZnO/CuO/CuCl2 Impregnated Activated Carbon System for Multigas Respirator Applications Assessed through Combinatorial Methods and Dynamic Adsorption Studies

A ternary library of 64 ZnO/CuO/CuCl(2) impregnated activated carbon samples was synthesized and screened automatically using a combinatorial (combi) method. The ability of the samples to adsorb toxic gases was screened gravimetrically. The stoichiometric ratio of reaction (SRR) between the moles of toxicant and the total moles of impregnant was obtained from the calculated mass increase of the samples after chemisorption, with a high SRR indicating high efficiency of toxicant removal. The combi samples that exhibited good dry SO(2) and NH(3) adsorption were prepared in bulk using the incipient wetness method and were evaluated for multigas respirator function by dynamic adsorption studies of SO(2), NH(3), HCN, and C(6)H(12) gases in either dry or humid conditions at ambient temperature. The bulk samples showed equivalent gas adsorption capacities when exposed to the different challenge gases indicating the value of the combi method for initial screening. Cu(2)Cl(OH)(3) was identified to be a potential multigas adsorbent.

Quantifying protein adsorption on combinatorially sputtered Al-, Nb-, Ta- and Ti-containing films with electron microprobe and spectroscopic ellipsometry

Although metallic biomaterials are widely used, systematic studies of protein adsorption onto such materials are generally lacking. Combinatorial binary libraries of Al 1− x Nb x , Al 1− x Ta x , Al 1− x Ti x , Nb 1− x Ta x , Nb 1− x Ti x , and Ta 1− x Ti x (0 ⩽ x ⩽ 1) and a ternary library of Al 1− x Ti x Ta y (0 ⩽ x ⩽ 1 and 0 ⩽ y ⩽ 0.7), along with their corresponding pure element films were sputtered onto glass substrates using a unique magnetron sputtering technique. Films were characterized with wavelength-dispersive spectroscopy (WDS), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). Fibrinogen and albumin adsorption amounts were measured by wavelength-dispersive spectroscopy (WDS) and spectroscopic ellipsometry (SE) equipment, both high throughput techniques with automated motion stage capabilities. Protein adsorption onto these films was found to be closely correlated to the alumina surface fraction, with high alumina content at the surface leading to low amounts of adsorbed fibrinogen and albumin. Protein adsorption amounts obtained with WDS and SE were in good agreement for all films.

Genetic Algorithm-Assisted Combinatorial Search for New Blue Phosphors in a (Ca,Sr,Ba,Mg,Eu)xByPzOδ System

Genetic algorithm-assisted combinatorial chemistry (GACC) was implemented to search for new blue phosphors in seven cation systems, including CaO, MgO, BaO, SrO, B2O3, P2O5, and Eu2O3. The GACC process was followed by a series of fine-tuning processes based on conventional high-throughput screening employing quaternary and ternary libraries, to pinpoint promising compositions. GACC was found to be useful as a preliminary step for final screening. This series of processes involving computations and actual syntheses led us to (Sr1-x-yCaxBay)2P2O7:Eu2+ (0.32 < x < 0.72, y < 0.04) phosphors. It was found that the boron addition played a significant role in enhancing the luminance but it was completely evaporated during the synthesis, and an excessive amount of alkali earth elements was essential for better luminescence. The luminance of (Sr1-x-yCaxBay)2P2O7:Eu2+ (0.32 < x < 0.72, y < 0.04) phosphors reached 70% of a commercially available BAM phosphor at 254 nm excitation. The color chromaticity was in the deep blue region, x = 0.15, y = 0.05. The structure of these phosphors was found to be Sr2P2O7 (Pnma, 62), but the luminescent property was far better than the Sr2P2O7:Eu2+ phosphor.

Tin–Transition Metal–Carbon Systems for Lithium-Ion Battery Negative Electrodes

Magnetron cosputter deposited ternary libraries of (, V and Co) ( and ) have been studied structurally and electrochemically using combinatorial and high-throughput methods. Each of the sputtered binary systems shows an amorphous composition range where the specific capacity for lithium decreases with M content. Adding carbon to the amorphous binaries, to make ternaries, causes the precipitation of crystalline Sn in the cases when or V, but not when . We believe this is because stable carbides of Ti and V exist but stable Co carbides do not. The sputtered system was found to have a large amorphous range and the initial amorphous atomic arrangement in certain compositions are stable over at least 27 charge-discharge cycles of . Crystalline Sn was found to precipitate in composition ranges having competitive specific capacity in the and libraries causing rearrangement of the atoms during cycling leading to poor capacity retention.

Combinatorial Screening and QSAR Modeling in the SrO – B2O3 – P2O5 Ternary System to Search for Thermally Stable Blue Phosphors for PDPs

The need to identify a thermally stable blue phosphor for plasma display panels (PDPs) is vital, because the currently used (BAM) phosphors have serious thermal degradation problems. In this respect, we report on the screening of a -doped system by a combinatorial chemistry technique so that combinatorial libraries could be developed in terms of luminance and color chromaticity. As a quantitative structure activity relationship (QSAR) model, a continuous luminance map was obtained as a function of composition using an artificial neural network trained using the results from the combinatorial screening. Promising photoluminescence was found in a lineshape composition range in the ternary library, and the samples in this composition range were crystallized into a single major phase of in an symmetry with cell parameters and . The luminance of was 2.8 times as high as BAM under vacuum ultraviolet (VUV) excitation and underwent negligible thermal degradation, even though the CIE color chromaticity was somewhat poor.

조합화학과 QSAR를 이용한 SrO-B2O3-P2O53원계 청색형광체 개발

It is known that BaMgAl 10 O 17 :Eu 2+ (BAM) phosphors currently used have a serious thermal degradation problem. We screened SrO-B₂O₃-P₂O 5 system by a solution combinatorial chemistry technique in an attempt to search for a thermally stable blue phosphor for PDPs. A Quantitative Structure Activity Relationship (QSAR) was also obtained using an artificial neural network trained by the result from the combinatorial screening. As a result, we proposed a promising composition range in the SrO-B₂O₃-P₂O 5 ternary library. These compositions crystallized into a single major phase, Sr 6 BP 5 O 20 :Eu 2+ . The structure of Sr 6 BP 5 O 20 :Eu 2+ was clearly determined by ab initio calculation. The luminescent efficiency of Sr 6 BP 5 O 20 :Eu 2+ was 2.8 times of BAM at Vacuum Ultra Violet (VUV) excitation. The thermal stability was also good but the CIE color chromaticity was slightly poor.

Photoionization detection (PID) as a high throughput screening tool in catalysis

A versatile photoionization detection (PID) system has been developed to rapidly screen libraries of catalytic materials. The PID approach involves the use of an appropriately selected dc discharge lamp to obtain monoenergetic photons, which are then used to photoionize gaseous molecules whose ionization potentials are lower than the photon energy. The suitability of the PID as a rapid screening tool has been demonstrated using oxidative dehydrogenation of ethane and propane as example reactions. Two 66 member ternary libraries of V-Mo-Li and V-Mo-Rb on γ-Al 2O 3 were tested for ethylene and propylene formation using the 10.6 eV photons from a Kr discharge lamp. The PID screening allowed the determination of 6% V, 3% Mo and 1% Li as the optimal catalyst formulation with regard to maximum alkene production for both reactions in a matter of hours.