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Materials

Modeling & computational material science

News and Updates

Events

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 the discovery process for a variety of applications. Some of the specific materials

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

XTDB, an XML based format for Calphad databases

Author(s)
Bo Sundman, Fabio Miani, Axel van de Walle, Bengt Hallstedt, Ursula Kattner, Florian Tang, Taichi Abe, Reza Naraghi, Erwin Povoden-Karadeniz, Aurelie Jacob, Shuanglin Chen, Richard Otis, Kazuhisa Shobu, Malin Selleby, Alexander Pisch
The Calphad method uses models which depend on assessed parameters to describe the thermodynamic properties of materials. These model parameters are assessed by

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

RMCPROFILE

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit

Tools and Instruments

300 MHz solid-state NMR

The Solid-State NMR Facility

The newly renovated solid-state NMR facility at the NIST Material Measurement Laboratory houses two spectrometers, 300 MHz and 100 MHz, primarily used for
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