Structure–Property Relationships in Solid Solutions of Noncentrosymmetric Aurivillius Phases, Bi4–xLaxTi3O12 (x = 0–0.75)

2012 ◽  
Vol 51 (19) ◽  
pp. 10402-10407 ◽  
Author(s):  
Seung-Jin Oh ◽  
Yiseul Shin ◽  
T. Thao Tran ◽  
Dong Woo Lee ◽  
Anne Yoon ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Structure Property ◽  
Aurivillius Phases ◽  
Structure Property Relationships

ChemInform Abstract: Structure-Property Relationships in Solid Solutions of Noncentrosymmetric Aurivillius Phases, Bi4-xLaxTi3O12(x = 0-0.75).

ChemInform ◽  
2012 ◽  
Vol 43 (51) ◽  
pp. no-no
Author(s):  
Seung-Jin Oh ◽  
Yiseul Shin ◽  
T. Thao Tran ◽  
Dong Woo Lee ◽  
Anne Yoon ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Structure Property ◽  
Aurivillius Phases ◽  
Structure Property Relationships ◽  
Abstract Structure

Cerium intermetallics CeTX – review III

2016 ◽  
Vol 71 (3) ◽  
pp. 165-191 ◽  
Author(s):  
Rainer Pöttgen ◽  
Oliver Janka ◽  
Bernard Chevalier
Keyword(s):  
High Pressure ◽  
Solid Solutions ◽  
Spectroscopic Data ◽  
Structure Property ◽  
The Third ◽  
Structure Property Relationships ◽  
High Pressure Studies ◽  
Hydrogenation Reactions ◽  
Cerium Intermetallics ◽  
Cerium Compounds

AbstractThe structure–property relationships of CeTX intermetallics with structures other than the ZrNiAl and TiNiSi type are systematically reviewed. These CeTX phases form with electron-poor and electron-rich transition metals (T) and X = Mg, Zn, Cd, Hg, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb, and Bi. The review focusses on the crystal chemistry, the chemical bonding peculiarities, and the magnetic and transport properties. Furthermore 119Sn Mössbauer spectroscopic data, high-pressure studies, hydrogenation reactions and the formation of solid solutions are reviewed. This paper is the third of a series of four reviews on equiatomic intermetallic cerium compounds [Part I: R. Pöttgen, B. Chevalier, Z. Naturforsch. 2015, 70b, 289; Part II: R. Pöttgen, B. Chevalier, Z. Naturforsch. 2015, 70b, 695].

scholarly journals Mapping Temperature-Dependent Energy-Structure-Property Relationships for Solid Solutions of Inorganic Halide Perovskites

2020 ◽  
Author(s):  
Jack Yang
Keyword(s):  
Solid Solutions ◽  
Band Gaps ◽  
Energy Structure ◽  
Material Research ◽  
Structure Property ◽  
Temperature Dependent ◽  
Orbital Interactions ◽  
Structure Property Relationships ◽  
Data Driven Approach ◽  
Halide Perovskites

Formation of solid solutions with complex compositions has been exhaustively adopted in material research for improving chemical and physical properties. This is also the true for halide perovskites, in the hope of further enhancing their stabilities and reducing the toxicities in lead-containing compounds. Replacement of lead with tin, even partially, is a route to achieve the latter goal. However, this has to be compromised with reduction in band gaps as well as structural stabilities. High-throughput statistical samplings over different configurations for random solid solutions have played pivotal roles in guiding the chemical designs of halide perovskite with better stabilities while retaining high photovoltaic efficiencies, but it remains challenging to intuitively and comprehensively understand the intriguing energy-structure-property (ESP) relationships in solid solutions encompassing multiple degrees-of-freedoms. In this work, first--principle dynamic and electronic structure calculations are performed across 51 different compositions of Cs(Pb$_{x}$Sn$_{1-x}$)X$_{3}$ (X=Cl, Br and I), to systematically reveal the compositional and temperature dependent stabilities, vibrational anharmonicities and band gaps in solid solutions of halide perovskites. This is enabled, in particular, by applying a recently proposed `anharmonicity score' that provides a single numerical metric to characterise the structural dynamics in a multi-atomic system. Further combination with unsupervised machine-learning enable us to produce an ESP map to visually correlate the anharmonicity score with structural distortions and energies. However, temperature-dependent variations in band gap energies, which strongly depend on orbital interactions in metal-halide octrahedra, do not necessarily follow the same trend as anharmonicity scores. This work represents our latest developments in applying data--driven approach to establish ESP relationships for guiding the future designs of functional perovskites.

scholarly journals Mapping temperature-dependent energy–structure–property relationships for solid solutions of inorganic halide perovskites

2020 ◽  
Vol 8 (47) ◽  
pp. 16815-16825
Author(s):  
Jack Yang
Keyword(s):  
Machine Learning ◽  
Solid Solutions ◽  
Finite Temperature ◽  
Energy Structure ◽  
Structure Property ◽  
Temperature Dependent ◽  
Unsupervised Machine Learning ◽  
Structure Property Relationships ◽  
Electronic Dynamics ◽  
Halide Perovskites

We explored how lead/tin mixing affects the finite-temperature stabilities, atomistic and electronic dynamics of inorganic halide perovskites, with the aid of unsupervised machine learning and the recently devised anharmonicity score.

Equiatomic cerium intermetallics CeXX′ with two p elements

2015 ◽  
Vol 70 (10) ◽  
pp. 695-704 ◽  
Author(s):  
Rainer Pöttgen ◽  
Bernard Chevalier
Keyword(s):  
Solid Solutions ◽  
Low Temperatures ◽  
Simple Structure ◽  
Crystal Chemical ◽  
Structure Property ◽  
P Elements ◽  
Structure Property Relationships ◽  
Cerium Intermetallics ◽  
Ferromagnetic Ordering ◽  
Main Influence

AbstractThe equiatomic CeXX′ phases (X and X′ = elements of the 3rd, 4th, or 5th main group) extend the large series of CeTX intermetallics (T = electron-rich transition metal). These phases crystallize with simple structure types, i.e. ZrNiAl, TiNiSi, CeScSi, α-ThSi2, AlB2, and GdSi2. In contrast to the CeTX intermetallics one observes pronounced solid solutions for the CeXX′ phases. The main influence on the magnetic ground states results from the absence of d electrons. All known CeXX′ phases show exclusively trivalent cerium and antiferro- or ferromagnetic ordering at low temperatures. The crystal chemical details and some structure-property relationships are reviewed.

Mapping Temperature-Dependent Energy-Structure-Property Relationships for Solid Solutions of Inorganic Halide Perovskites

2020 ◽  
Author(s):  
Jack Yang
Keyword(s):  
Solid Solutions ◽  
Band Gaps ◽  
Energy Structure ◽  
Material Research ◽  
Structure Property ◽  
Temperature Dependent ◽  
Orbital Interactions ◽  
Structure Property Relationships ◽  
Data Driven Approach ◽  
Halide Perovskites

Formation of solid solutions with complex compositions has been exhaustively adopted in material research for improving chemical and physical properties. This is also the true for halide perovskites, in the hope of further enhancing their stabilities and reducing the toxicities in lead-containing compounds. Replacement of lead with tin, even partially, is a route to achieve the latter goal. However, this has to be compromised with reduction in band gaps as well as structural stabilities. High-throughput statistical samplings over different configurations for random solid solutions have played pivotal roles in guiding the chemical designs of halide perovskite with better stabilities while retaining high photovoltaic efficiencies, but it remains challenging to intuitively and comprehensively understand the intriguing energy-structure-property (ESP) relationships in solid solutions encompassing multiple degrees-of-freedoms. In this work, first--principle dynamic and electronic structure calculations are performed across 51 different compositions of Cs(Pb$_{x}$Sn$_{1-x}$)X$_{3}$ (X=Cl, Br and I), to systematically reveal the compositional and temperature dependent stabilities, vibrational anharmonicities and band gaps in solid solutions of halide perovskites. This is enabled, in particular, by applying a recently proposed `anharmonicity score' that provides a single numerical metric to characterise the structural dynamics in a multi-atomic system. Further combination with unsupervised machine-learning enable us to produce an ESP map to visually correlate the anharmonicity score with structural distortions and energies. However, temperature-dependent variations in band gap energies, which strongly depend on orbital interactions in metal-halide octrahedra, do not necessarily follow the same trend as anharmonicity scores. This work represents our latest developments in applying data--driven approach to establish ESP relationships for guiding the future designs of functional perovskites.

Structure-property relationships of PE/PP sandwiched films

1987 ◽  
Vol 45 ◽  
pp. 454-455
Author(s):  
J. Petermann ◽  
G. Broza ◽  
U. Rieck ◽  
A. Jaballah ◽  
A. Kawaguchi
Keyword(s):  
Mechanical Tests ◽  
Polymer Materials ◽  
Ionic Crystals ◽  
Structure Property ◽  
Polymer Systems ◽  
Structure Property Relationships ◽  
Oriented Films ◽  
Materials Used ◽  
Polymer Laminates ◽  
Heated Glass

Oriented overgrowth of polymer materials onto ionic crystals is well known and recently it was demonstrated that this epitaxial crystallisation can also occur in polymer/polymer systems, under certain conditions. The morphologies and the resulting physical properties of such systems will be presented, especially the influence of epitaxial interfaces on the adhesion of polymer laminates and the mechanical properties of epitaxially crystallized sandwiched layers.Materials used were polyethylene, PE, Lupolen 6021 DX (HDPE) and 1810 D (LDPE) from BASF AG; polypropylene, PP, (PPN) provided by Höchst AG and polybutene-1, PB-1, Vestolen BT from Chemische Werke Hüls. Thin oriented films were prepared according to the method of Petermann and Gohil, by winding up two different polymer films from two separately heated glass-plates simultaneously with the help of a motor driven cylinder. One double layer was used for TEM investigations, while about 1000 sandwiched layers were taken for mechanical tests.

Approaches for TEM imaging of cavitation in toughened nylon

1989 ◽  
Vol 47 ◽  
pp. 352-353
Author(s):  
Barbara A. Wood
Keyword(s):  
Morphological Characteristics ◽  
Structure Property ◽  
Polymer Systems ◽  
Selective Staining ◽  
Structure Property Relationships ◽  
Rubber Toughened ◽  
Shear Yield ◽  
Controversial Topic ◽  
Selection Of ◽  
Diamond Knife

A controversial topic in the study of structure-property relationships of toughened polymer systems is the internal cavitation of toughener particles resulting from damage on impact or tensile deformation.Detailed observations of the influence of morphological characteristics such as particle size distribution on deformation mechanisms such as shear yield and cavitation could provide valuable guidance for selection of processing conditions, but TEM observation of damaged zones presents some experimental difficulties.Previously published TEM images of impact fractured toughened nylon show holes but contrast between matrix and toughener is lacking; other systems investigated have clearly shown cavitated impact modifier particles. In rubber toughened nylon, the physical characteristics of cavitated material differ from undamaged material to the extent that sectioning of heavily damaged regions by cryoultramicrotomy with a diamond knife results in sections of greater than optimum thickness (Figure 1). The detailed morphology is obscured despite selective staining of the rubber phase using the ruthenium trichloride route to ruthenium tetroxide.

Catalyst Halogenation Enables Rapid and Efficient Polymerizations with Visible to Near-Infrared Light

2020 ◽  
Author(s):  
Alex Stafford ◽  
Dowon Ahn ◽  
Emily Raulerson ◽  
Kun-You Chung ◽  
Kaihong Sun ◽  
...  
Keyword(s):  
Near Infrared ◽  
Transient Absorption ◽  
Reaction Times ◽  
Infrared Light ◽  
Structure Property ◽  
Light Emitting ◽  
Structure Property Relationships ◽  
Nir Light ◽  
Light Intensities ◽  
Emission Quenching

Driving rapid polymerizations with visible to near-infrared (NIR) light will enable nascent technologies in the emerging fields of bio- and composite-printing. However, current photopolymerization strategies are limited by long reaction times, high light intensities, and/or large catalyst loadings. Improving efficiency remains elusive without a comprehensive, mechanistic evaluation of photocatalysis to better understand how composition relates to polymerization metrics. With this objective in mind, a series of methine- and aza-bridged boron dipyrromethene (BODIPY) derivatives were synthesized and systematically characterized to elucidate key structure-property relationships that facilitate efficient photopolymerization driven by visible to NIR light. For both BODIPY scaffolds, halogenation was shown as a general method to increase polymerization rate, quantitatively characterized using a custom real-time infrared spectroscopy setup. Furthermore, a combination of steady-state emission quenching experiments, electronic structure calculations, and ultrafast transient absorption revealed that efficient intersystem crossing to the lowest excited triplet state upon halogenation was a key mechanistic step to achieving rapid photopolymerization reactions. Unprecedented polymerization rates were achieved with extremely low light intensities (< 1 mW/cm<sup>2</sup>) and catalyst loadings (< 50 μM), exemplified by reaction completion within 60 seconds of irradiation using green, red, and NIR light-emitting diodes.

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