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Projects/Programs: mgi

Displaying 1 - 25 of 46

Advanced Composites Pilot for the Materials Genome Initiative

Ongoing
Overview Polymer Composites Polymer composites are a class of multiphase materials in which a polymer matrix is reinforced with either a fiber or filler phase. They are traditionally valued for their stiffness, high strength to weight ratio, and corrosion resistance. In emerging high-end

Assessment of Uncertainty in CALPHAD Descriptions

Ongoing
Knowledge of phase equilibria and phase transformations is absolutely essential for the development of new materials and processing methods. The CALPHAD (CALculation of PHAse Diagrams) method is a proven, indispensable tool in this endeavor. It combines thermodynamic descriptions of binary and

Automation for Atomistic Simulation

Ongoing
In computational materials science, many problems require the execution of numerous parallel simulation tasks on High Performance Computing (HPC) resources. Often a single published data point is the result of several parallel tasks executed in a specific sequence. Despite the continual improvement
schematic of the scanning droplet cell apparatus

Autonomous Scanning Droplet Cell

Ongoing
Corrosion impacts a broad spectrum of application areas including infrastructure, transportation, and the military. The annual price tag for corrosion mitigation and remediation is 3.4 % of the US GDP. The team is particularly interested in discovering new metallic glasses (metals without long range
CoRR Logo

Cloud of Reproducible Records

Ongoing
Cloud of Reproducible Records (CoRR) CoRR is a Cloud Infrastructure for storing, disseminating, federating and collaborating on Reproducible Record atoms. It is composed of two Python Flask REST web services (Cloud and API), a cloud storage space, a MongoDB database and a Material Design AJAX web
Illustration of cyberbrain surrounded by industry icons

Computation Platform for AI/ML

Ongoing
In collaboration with NIST’s Information Technology Laboratory and Office of Information Systems Management, the Office of Data and Informatics is supporting the deployment and development of the long-term operational model for the enki computation platform for NIST staff members who research and
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Computational Design of Photopolymerized Materials

Ongoing
Photopolymerization represents a versatile method that affords rapid and robust manufacturing of polymers and composites. The properties of polymerized materials can be controlled by the chemistry and processing parameters, as well as novel molecular mechanisms. As such, photopolymerization has

Data Models for Expression of Uncertainty in Materials Data

Ongoing
The two main parts of this work are definition of appropriate data structures for different types of uncertainty analyses, and implementation of these data structures into analysis and visualization software for demonstration, testing, and use. The different types of uncertainty analyses to be
Lattice constant for AI using various exchange-correlation functionals

DFT Benchmarking

Ongoing
Since its inception exactly 50 years ago this year, density-functional theory (DFT) has evolved from an exotic idea of physicists into the most-widely used tool for the computational prediction of materials’ structures and electronic, optical, magnetic, and mechanical properties. While DFT presents

Directed Self Assembly of Block Copolymers for Nanopatterning

Ongoing
One of the key issues for DSA is the three dimensional structure of the block copolymer. For the example of line-space patterns made using lamella-forming block copolymers, it is possible to have the DSA form tilted lamella or complex mixed morphologies that are a combination of vertical and

Facilitating the Development of Modular Data Models in Materials Science

Ongoing
Development of Data Models This project is convening experts with the goal of developing foundational data types and domain-specific data models to address common modeling, synthesis and measurement techniques. The existence of such data models will facilitate the adoption of the Materials Data

High-Precision Structural Measurements

Ongoing
On the instrumental and data processing side, we focus on improving the precision of structural information derived using transmission electron microscopy (TEM). Aberration-corrected scanning TEM enables direct imaging of atomic columns but the precision of column positions extracted from the images

Integrated Nanoscale Experimentation, Prediction, and Validation

Ongoing
A central tenet of the Materials Genome Initiative is that advanced computational methods will enable materials with new or superior properties to be discovered so as to improve the performance of components in applications ranging from communications to energy to health care. Such methods will take

JARVIS-DFT

Ongoing
JARVIS-DFT hosts materials property data for ~40000 bulk and ~1000 low-dimensional crystalline materials and the database is continuously expanding. Some of the properties in the database are: formation energies, bandgaps, elastic, piezoelectric, dielectric constants, and magnetic moments

JARVIS-FF

Ongoing
Many classical force-fields are developed for a particular set of properties (such as energies) and they may not have been tested for properties or configurations outside the training (such as elastic constants, defect formation energies or energies for metastable phases). JARVIS-FF provides an
A photo of attendees attending MLMR Bootcamp 2018.

Machine Learning: Educating the Next Generation Materials Workforce

Ongoing
Annual Bootcamp: Machine Learning for Materials Research (MLMR) The fifth annual MLMR met in the summer of 2020 with 180 attendees from 12 countries, 30% of whom were from industry. Over the 5 years of the bootcamp, we have had attendees from a total of 19 countries. We also run tutorials at MRS

Machine Learning for Materials Research: Bootcamps and Workshops

Ongoing
The 2016 bootcamp consisted of three days of lectures covering data processing, supervised learning and unsupervised learning as well as hands-on exercises using MATLAB covering a range of data analysis topics touching on each of the lecture . Example topics include: Identifying important

Materials Data Curation System

Ongoing
The NIST Materials Data Curation System (MDCS) provides a means for capturing, sharing, and transforming materials data into a structured format that is XML based amenable to transformation to other formats. The data are organized using user-selected templates encoded in XML Schema. These templates
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Materials Data Repository

Ongoing
In support of NIST's MGI goals, the NIST materials data repository provides a concrete mechanism for the interchange and re-use of research data on materials systems. The NIST repository is principally a file repository, accepting data in any format. To mitigate the opacity of binary data, and to