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Projects/Programs: mgi

Displaying 26 - 46 of 46
Materials Data Toolkit Logo

Materials Design Toolkit

Ongoing
Microstructure evolution can be simulated using the CALPHAD approach and phase based models using thermodynamics software and models. The simulated microstructure is then evaluated by constitutive models and PyMKS. The optimization algorithms use the performance of the alloy to direct the search

MGI Code Catalog

Ongoing
The Materials Genome Initiative is fostering the acceleration of the discovery, design, development and deployment of new materials through the creation of a “Materials Innovation Infrastructure”. This infrastructure is comprised of computational tools, experimental tools, and digital data. In order

Modeling Photon Absorption in Composite Resin Systems

Ongoing
In this work, we establish a method to calculate the spatial absorption and scattering parameters for composite resins during photopolymerization. The inputs to this model are based on the characteristics of the resin system (e.g., monomer and filler structure and composition, filler size and

NIST Materials Resource Registry

Ongoing
The MRR is a comprehensive inventory of high-level data collections, repositories, databases, tools, software, and services useful to materials research and design but located anywhere in the world. Its specialization for Materials Science is in the domain-specific metadata and vocabulary it can

NIST Materials-focused Empirical Potentials Repositories and Efforts

Ongoing
SOFT MATTER WebFF: Force-field repository for organic and soft materials Frederick R. Phelan Jr., 1 and Huai Sun 2 1Materials Science and Engineering Division, NIST, Gaithersburg, MD 20899 2Aeon Technology Inc. and School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University
Phase Field Diagram

NIST/MML Center for Theoretical and Computational Materials Science

Ongoing
The Center's mission is to support the Material Measurement Laboratory's mission in materials measurement and data delivery by: developing, solving, and quantifying materials models using state-of-the-art computational approaches; creating opportunities for collaboration where CTCMS can make a
OOF3D Logo

Object Oriented Finite Elements (OOF)

Ongoing
The best and most current information about the OOF software, including current downloads, can be found at the main OOF site. The general workflow of the OOF software begins with a 2D or 3D image. OOF provides tools for maniupating the image to highlight scientifically important features, and to
Open CALPHAD Logo

OpenCALPHAD

Ongoing
Thermodynamic data are essential for the understanding, developing, and processing of materials. The CALPHAD technique has made it possible to calculate properties of multicomponent systems using databases of thermodynamic descriptions with models that were assessed from experimental data. The OC

Scientific Workflow

Ongoing
Digitally capturing the "scientific workflow" will be a key component to modernizing scientific data management. Defined in this context, a scientific workflow is the encapsulation of all processes and accompanying relevant data necessary to reproduce and validate an experiment. Thus, a workflow

Searching the ICSD for new functional materials from first principles

Ongoing
The combination of increased computing power and the improvement and streamlining of numerical techniques over the past decade have allowed for high quality first principles density functional theory calculations to be routinely performed on large numbers of compounds. This computational power, when

Semi-Automatic Curation

Ongoing
Scientific literature is undeniably an important source of scientific data for research but the review and curation of data from literature is both tedious and time consuming. Investigators must sort through many articles to review and extract relevant information. For many areas of research

Statistical methods for MGI metrology

Ongoing
We focus on research and development of statistical methods to enable new measurement science and metrology relevant to MGI. In particular, we illustrate our methods for examples from near-field scanning probe microwave microscopy (NSSM) for characterization, development, and modeling of novel

Statistical modeling of images of electronic materials

Ongoing
Correcting NSSM images of materials for topographic backgrounds is a major challenge. Based on the Atomic Force Microscopy (AFM) topography images, we predict the signature of topographic variations to any NSSM image. The difference between the observed NSSM image and this prediction is our estimate

Stochastic Network Growth Simulation for Photopolymerization

Ongoing
We have developed a computational method to simulate the complex interactions of the stochastic processes during polymerization. Specifically, the firing rates of these stochastic events are determined based on monomer information ( e.g. functionalities, rate constants, diffusivities, interaction

Strategy for extensible, evolving terminology for MGI efforts

Ongoing
Many Indo-European languages utilize a limited set of highly reused, non-synonymous, short semantically relevant words called roots that can be combined to facilitate the building of new compounded terms such as peanut butter and watch dog. This approach, which is more prominent in certain languages

Transport Properties of Complex Particles and Polymers

Ongoing
Our approach is divided into several technical approaches: 1) Precise particle shape specification based on observation, 2) calculation of particle properties and 3) the calculation of the effect of particle shape on the properties of the polymer materials. Our computational webtool ZENO
Molecular dynamics simulation

Uncertainty Quantification in Computational Materials Science

Ongoing
Industry and other stakeholders increasingly rely upon simulations to inform their decisions. To make this strategy routine and reliable these simulation results must be accompanied by quantitative statements of their quality. Uncertainty quantification refers to the growing suite of tools situated

WebFF: Force-field repository for organic and soft materials

Ongoing
WebFF is an open and extensible force-field (FF) repository, designed to support the Materials Genome Initiative (MGI) for organic and related soft materials. The repository is built using the NIST Materials Data Curation System (MDCS) which supports ontology based database descriptions using XML
landau-v

µMAG: Micromagnetic Modeling Activity Group

Ongoing
µMAG advances the state of the art in micromagnetic modeling by establishing and maintaining communications among interested researchers, by defining a collection of standard micromagnetic problems, and by leading the development of a public reference implementation of micromagnetic software.