scholarly journals Rational Solid-State Synthesis Routes for Inorganic Materials

2021 ◽  
Author(s):  
Muratahan Aykol ◽  
Joseph H. Montoya ◽  
Jens Strabo Hummelshøj
Keyword(s):  
Solid State ◽  
Metal Oxide ◽  
High Throughput ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Pareto Analysis ◽  
Interfacial Energies ◽  
Synthesis Routes ◽  
Synthesis Reactions

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO<sub>2</sub>, BaTiO<sub>3</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

scholarly journals Rational Solid-State Synthesis Routes for Inorganic Materials

2021 ◽  
Author(s):  
Muratahan Aykol ◽  
Joseph H. Montoya ◽  
Jens Strabo Hummelshøj
Keyword(s):  
Solid State ◽  
Metal Oxide ◽  
High Throughput ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Pareto Analysis ◽  
Interfacial Energies ◽  
Synthesis Routes ◽  
Synthesis Reactions

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO<sub>2</sub>, BaTiO<sub>3</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

scholarly journals Rational Solid-State Synthesis Routes for Inorganic Materials

2021 ◽  
Author(s):  
Muratahan Aykol ◽  
Joseph H. Montoya ◽  
Jens Strabo Hummelshøj
Keyword(s):  
Solid State ◽  
Metal Oxide ◽  
High Throughput ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Pareto Analysis ◽  
Interfacial Energies ◽  
Synthesis Routes ◽  
Synthesis Reactions

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO<sub>2</sub>, BaTiO<sub>3</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

scholarly journals Text-mined dataset of inorganic materials synthesis recipes

2019 ◽  
Vol 6 (1) ◽  
Author(s):  
Olga Kononova ◽  
Haoyan Huo ◽  
Tanjin He ◽  
Ziqin Rong ◽  
Tiago Botari ◽  
...  
Keyword(s):  
Solid State ◽  
Language Processing ◽  
Target Material ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Materials Synthesis ◽  
Scientific Publications ◽  
Data Driven Approach ◽  
Chemical Equation ◽  
Synthesis Routes

Abstract Materials discovery has become significantly facilitated and accelerated by high-throughput ab-initio computations. This ability to rapidly design interesting novel compounds has displaced the materials innovation bottleneck to the development of synthesis routes for the desired material. As there is no a fundamental theory for materials synthesis, one might attempt a data-driven approach for predicting inorganic materials synthesis, but this is impeded by the lack of a comprehensive database containing synthesis processes. To overcome this limitation, we have generated a dataset of “codified recipes” for solid-state synthesis automatically extracted from scientific publications. The dataset consists of 19,488 synthesis entries retrieved from 53,538 solid-state synthesis paragraphs by using text mining and natural language processing approaches. Every entry contains information about target material, starting compounds, operations used and their conditions, as well as the balanced chemical equation of the synthesis reaction. The dataset is publicly available and can be used for data mining of various aspects of inorganic materials synthesis.

Soft Chemical Routes to Heterostructured High-Tc Superconducting Materials

MRS Bulletin ◽  
2000 ◽  
Vol 25 (9) ◽  
pp. 32-39 ◽  
Author(s):  
Jin-Ho Choy ◽  
Soon-Jae Kwon ◽  
Seong-Ju Hwang ◽  
Eue-Soon Jang
Keyword(s):  
Solid State ◽  
High Performance ◽  
Inorganic Compounds ◽  
Rechargeable Batteries ◽  
Host Lattice ◽  
Inorganic Materials ◽  
Solid State Reactions ◽  
Metal Chalcogenides ◽  
Structural Anisotropy ◽  
Intercalation Reaction

Recently, inorganic/inorganic and organic/inorganic heterostructured materials have attracted considerable research interest, due to their unusual physicochemical properties, which cannot be achieved by conventional solid-state reactions. In order to develop new hybrid materials, various synthetic approaches, such as vacuum deposition, Langmuir–Blodgett films, selfassembly, and intercalation techniques, have been explored. Among them, the intercalation reaction technique—that is, the reversible insertion of guest species into the two-dimensional host lattice—is expected to be one of the most effective tools for preparing new layered heterostructures because this process can provide a soft chemical way of hybridizing inorganic/inorganic, organic/inorganic, or biological/inorganic compounds. In fact, the intercalation/deintercalation process allows us to design high-performance materials in a solution at ambient temperature and pressure, just as “soft solution processing” provides a simple and economical route for advanced inorganic materials by means of an environmentally benign, lowenergy method. These unique advantages of the intercalation technique have led to its wide application to diverse fields of the solid-state sciences, namely, secondary (rechargeable) batteries, electrochromic systems, oxidation–reduction catalysts, separating agents, sorbents, and so on. Through these extensive studies, many kinds of low-dimensional compounds have been developed as host materials for the intercalation reaction, including graphite, transition-metal chalcogenides, transitionmetal oxides, aluminosilicates, metal phosphates, metal chalcogenohalides, and so on. Recently, the area of intercalation chemistry has been extended to high-Tc superconducting copper oxides, resulting in remarkable structural anisotropy.

Chemistry of Non-stoichiometric Compounds

1994 ◽  
Author(s):  
Koji Kosuge
Keyword(s):  
Inorganic Chemistry ◽  
State Physics ◽  
Solid State ◽  
Materials Science ◽  
Inorganic Compounds ◽  
Optical Devices ◽  
Inorganic Materials ◽  
Solid State Physics ◽  
Ionic Conducting ◽  
Electrical Materials

As inorganic materials are put to more and more practical uses--mainly in electric, magnetic, and optical devices--materials scientists must have an increasingly sophisticated understanding of the chemical and physical properties of inorganic compounds. This volume--the first of its kind in twenty years--provides a unified presentation of the chemistry of non-stoichiometric compounds based on statistical thermodynamics and structural inorganic chemistry. Four modern examples of non-stoichiometric compounds--ionic conducting compounds, hydrogen absorbing alloys, magnetic materials, and electrical materials--are discussed in detail. Students and researchers in structural inorganic chemistry, crystallography, materials science, and solid state physics will find this much-needed book both practical and informative.

scholarly journals Opportunities and challenges for first-principles materials design and applications to Li battery materials

MRS Bulletin ◽  
2010 ◽  
Vol 35 (9) ◽  
pp. 693-701 ◽  
Author(s):  
Gerbrand Ceder
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Electrode Materials ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Massachusetts Institute Of Technology ◽  
Virtual Design ◽  
Li Battery ◽  
Institute Of Technology ◽  
The Impact

The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.

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