192 research outputs found
The 2019 materials by design roadmap
Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design
The 2019 materials by design roadmap
Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design
Optimization Algorithms for Chemoinformatics and Material-informatics
Modeling complex phenomena in chemoinformatics and material-informatics can often be formulated as single-objective or multi-objective optimization problems (SOOPs or MOOPs). For example, the design of new drugs or new materials is inherently a MOOP since drugs/materials require the simultaneous optimization of multiple parameters
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies
The Materials Genome Initiative, a national effort to introduce new materials into the market faster and at lower cost, has made significant progress in computational simulation and modeling of materials. To build on this progress, a large amount of experimental data for validating these models, and informing more sophisticated ones, will be required. High-throughput experimentation generates large volumes of experimental data using combinatorial materials synthesis and rapid measurement techniques, making it an ideal experimental complement to bring the Materials Genome Initiative vision to fruition. This paper reviews the state-of-the-art results, opportunities, and challenges in high-throughput experimentation for materials design. A major conclusion is that an effort to deploy a federated network of high-throughput experimental (synthesis and characterization) tools, which are integrated with a modern materials data infrastructure, is needed
A Map of the Inorganic Ternary Metal Nitrides
Exploratory synthesis in novel chemical spaces is the essence of solid-state
chemistry. However, uncharted chemical spaces can be difficult to navigate,
especially when materials synthesis is challenging. Nitrides represent one such
space, where stringent synthesis constraints have limited the exploration of
this important class of functional materials. Here, we employ a suite of
computational materials discovery and informatics tools to construct a large
stability map of the inorganic ternary metal nitrides. Our map clusters the
ternary nitrides into chemical families with distinct stability and
metastability, and highlights hundreds of promising new ternary nitride spaces
for experimental investigation--from which we experimentally realized 7 new Zn-
and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity,
and covalency of solid-state bonding from the DFT-computed electron density, we
reveal the complex interplay between chemistry, composition, and electronic
structure in governing large-scale stability trends in ternary nitride
materials
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Periodic supplement for "the regular journals of the American Chemical Society," containing annotated bibliographies of chemical documentation literature as well as information about meetings, conferences, awards, scholarships, and other news from the American Chemical Society (ACS) Division of Chemical Literature
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