Phase Behavior and Crystal Structure of Binary Polycyclic Aromatic Compound Mixtures

Fu, Jinxia; Rice, James W.; Suuberg, Eric M.

doi:10.5772/35978

Cited by 2 publications

(2 citation statements)

References 48 publications

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“…Our relaxed structure of Ca 2 PdWO 6 (C2/m), which is heavily distorted from the P2 1 /c prototype structure, because of the strong preference of Pd 2+ to square planar coordination rather than octahedral, 91 is 192 meV/atom lower in energy than the experimentally reported structure (Pmm2), where both W 6+ and Pd 2+ cations are octahedrally coordinated with six oxygen anions. 92 However, our C2/m structure is still 115 meV/atom above the convex hull, which means that the experimental structure is 307 meV/atom above the convex hull. Therefore, it is plausible that the experimental structure is incorrect or the composition is not correct.…”

Section: Chemistry Of Materialsmentioning

confidence: 79%

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds

Wang,

Baldassarri,

Shen

et al. 2024

Chem. Mater.

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Perovskite oxides have been extensively studied for their wide range of compositions and structures, as well as their valuable properties for various applications. Expanding from singleperovskite ABO 3 to double-perovskite A 2 BB′O 6 significantly enhances the ability to tailor specific physical and chemical properties. However, the vast number of potential compositions of A 2 BB′O 6 makes it impractical to explore all of them experimentally. In this study, we conducted high-throughput calculations to systematically investigate the structures and stabilities of 4900 A 2 BB′O 6 compositions (with A = Ca, Sr, Ba, and La; B and B′ representing metal elements) through over 42 000 density functional theory (DFT) calculations. Our analysis lead to the discovery of more than 1500 new thermodynamically stable A 2 BB′O 6 compounds, with over 1100 of them exhibiting double perovskite structures, predominantly in the P2 1 /c space group. By leveraging the high-throughput dataset, we developed machine learning models that achieved mean absolute errors of 0.0422 and 0.0329 eV/atom for formation energy and decomposition energy, respectively. Using these models, we identified 803 stable or metastable compositions beyond the chemical space covered in our initial calculations, with 612 of them having DFT-validated decomposition energies below 0.1 eV/atom, resulting in a success rate of 76.2%. This study delineates the stability landscape of A 2 BB′O 6 compounds and offers new insights for exploration of these materials.

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Section: Chemistry Of Materialsmentioning

confidence: 79%

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds

Wang,

Baldassarri,

Shen

et al. 2024

Chem. Mater.

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“…In addition to binary alloy systems, binary systems of organic compounds have been described, such as phenol– p -toluidine, triphenylmethane–stilbene, naphthalene–biphenyl, , and naphthalene– p -dichlorobenzene . The eutectic temperatures of a variety of binary polycyclic aromatic compounds, aromatic compounds and carboxylic acids have also been studied. However, the complex binary phase diagrams with congruent or incongruent melting points, which are more common than the simple eutectic ones, are still seldom observed in laboratory teaching.…”

mentioning

confidence: 99%

Binary Solid–Liquid Phase Diagram of Phenol and t-Butanol: An Undergraduate Physical Chemistry Experiment

Wang

2014

J. Chem. Educ.

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The determination of the solid–liquid phase diagram of a binary system is always used as an experiment in the undergraduate physical chemistry laboratory courses. However, most phase diagrams investigated in the lab are simple eutectic ones, despite the fact that complex binary solid–liquid phase diagrams are more common. In this article, the cooling curves of phenol–t-butanol mixtures are measured and the phase diagram of this system is found to give three eutectic points and two congruent melting points. The laboratory provides the students a practical way to investigate a complex system with their own efforts and teamwork spirit.

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Phase Behavior and Crystal Structure of Binary Polycyclic Aromatic Compound Mixtures

Cited by 2 publications

References 48 publications

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds

Binary Solid–Liquid Phase Diagram of Phenol and t-Butanol: An Undergraduate Physical Chemistry Experiment

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Phase Behavior and Crystal Structure of Binary Polycyclic Aromatic Compound Mixtures

Cited by 2 publications

References 48 publications

Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

Binary Solid–Liquid Phase Diagram of Phenol and t-Butanol: An Undergraduate Physical Chemistry Experiment

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Product

Resources

About

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds

Landscape of Thermodynamic Stabilities of A₂BB′O₆ Compounds