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Materials

Modeling and computational material science

News and Updates

Blog Posts

A street map with highlighted routes is labeled with numbers for Car 1, 2 and 3 and pointers for Point A and Point B.

Brain-Inspired Computing Can Help Us Create Faster, More Energy-Efficient Devices — If We Win the Race

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Zach Trautt and Shelby Platner sharing a split screen video call.

Internships in the Time of COVID: A Q&A With Shelby Platner and NIST's Zach Trautt

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Women’s Body Armor: Staying Ahead of the Curves

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Projects and Programs

PhaseSeparation-predictions in Mo(S,Te)2 on Bulk

Advanced Materials Design: Electronic and Functional Applications

Ongoing
Accelerating Materials Discovery using Machine Learning and AI Using machine learning and AI techniques along with high-throughput DFT calculations materials with specific properties are identified to accelerate the discovery process for a variety of applications. Some of the specific materials...

Advanced Carbon Standards and Technologies

Ongoing
Carbon is an important resource for economic growth and everyday life. As energy demands continue to increase, advanced technologies to efficiently use carbon resources including carbon waste streams are needed. Tapping carbon waste streams can be achieved using a suite of technologies to separate...

Advanced Materials Design: Structural Applications

Ongoing
Designing New High Temperature Co Superalloys In collaboration with the NIST CHiMaD center, an ICME approach in being used to develop new Co superalloys that are strengthened using an ordered FCC (L1 2) phase (similar to the related Ni-based superalloys). The design goals for these alloys include...

Publications

Understanding the Electronic Structure of Ruthenium Oxides during Redox Cycling with High Energy Resolution X‑ray Absorption Spectroscopy

Author(s)
R. Soyoung Kim, Oscar Parades Mellone, John Vinson, Angel Garcia-Esparza, Mengxin Liu, Ikenna Chris-Okoro, Eric Zhao, Yiming Ding, Haoyi Li, Lei Zhang, Geoffroy Hautier, Tanja Cuk, Jin Suntivich, Dhananjay Kumar, Dimosthenis Sokaras, Junko Yano
Ruthenium oxides are essential catalysts and charge storage materials whose performance across reactions, from the oxygen evolution reaction to the chlor-alkali...

Software

The measured and calculated RIXS maps at the oxygen K edge of lithium peroxide

OCEAN

OCEAN is a versatile package for calculating both optical/UV and core-edge spectroscopy. It is a first-principles code based on both ground-state density

NANOP

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to

Tools and Instruments

NCAL: Thermal Imaging Systems

Thermal imaging systems are available in the NIST Center for Automotive Lightweighting. These cameras can be used to measure adiabatic heating during mechanical

NCAL: Uniaxial Test Machines

A variety of uniaxial test machines are available in the NIST Center for Automotive Lightweighting. These include servo-hydraulic and screw-driven test frames
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