Modeling & computational material science

News and Updates

A New Way of Designing Auxetic Materials

May 30, 2024

Auxetics defy common sense, widening when they’re stretched and narrowing when they’re compressed.

Side-by-side photos show twin brothers posing with arms crossed in lab or office settings.

Spotlight: Two Brothers, One Passion for Mechanical Engineering

September 20, 2022

This is a tale of two brothers who both found a passion for mechanical engineering research, separated to pursue their own interests in graduate school, and

Illustrated cube has crystal framework in gray with red balls interspersed in the open spaces.

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

August 24, 2022

Computer simulation methods from NIST help speed up the search for carbon capture materials.

Events

Hackathon: Building Bridges for Better Self-Driving Laboratory Software

Mon, Aug 18 - Tue, Aug 19 2025

We are pleased to announce a hackathon to build bridges for better self-driving laboratory software. A growing number of

Workshop Towards an Autonomous Materials Research Ecosystem

Tue, Sep 9 - Wed, Sep 10 2025

Autonomous and automated experimentation have demonstrated the possibility of accelerating materials research and

Building a Path Forward for Meaningful Cannabis Breathalyzer Realization

Wed, Sep 24 - Thu, Sep 25 2025

We are bringing together participants from government, forensic laboratories, industry, academia, law enforcement

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

Ab initio theoretical modeling for predicting structure and properties in advanced materials

Ongoing

Project activities include: Electronic structure of semiconductor-oxide interfaces. Thermodynamics of flexible microporous materials for gas storage Gas adsorption in microporous materials Analysis of topological materials, including magnetic topological insulators High-throughput screening of

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

Advanced Materials: X-ray Science for Standards and Analysis

Ongoing

Projects: Theoretical Calculations of Near-Edge X-ray Spectra Microcalorimeter X-ray Detector X-ray Spectroscopy and Electronic Structure of Solids X-ray Methods for Chemical Imaging at Micro to Mesoscales

Publications

Polarization-dependent Resonant Inelastic X-ray Scattering of β-Ga2O3: an Experimental and Computational Study

July 7, 2025

Author(s)

Elizaveta Pyatenkoa, John Vinson, Dirk Hauschild, Constantin Wansorra, Wanli Yang, Monika Blum, Clemens Heske, Lothar Weinhardt

Deciphering decomposition pathways of high explosives with cryogenic X-ray Raman spectroscopy

June 3, 2025

Author(s)

Oscar Parades Mellone, Michael Nielsen, Jeffrey Babicz, John Vinson, Trevor Willey, Dimosthenis Sokaras

We employed cryogenic X-ray Raman spectroscopy to investigate the early-stage decomposition of the high explosive molecule hexanitrohexaazaisowurtzitane (CL-20)

Encoding PGAA Spectra as Images for Material Classification with Convolutional Neural Networks

May 27, 2025

Author(s)

Nathan Mahynski, David Sheen, Rick Paul, Huaiyu Chen-Mayer, Vincent Shen

We trained deep convolutional neural networks (CNN) to classify a material based on its prompt gamma ray activation analysis (PGAA) spectrum. We focused on two

On the chemomechanics of bubble growth in hydrogen attack of plain carbon steels

May 2, 2025

Author(s)

May Martin, Kshitij Vijayvargia, T Nguyen, Mohsen Dadfarnia, Aleksandar Staykov, Petros Sofronis, Masanobu Kubota, John Pugh

High temperature hydrogen attack (HTHA) is a form of degradation of carbon steels exposed to high temperature and high-pressure hydrogen whereby internal

Software

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

OCEAN

February 3, 2023

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

March 1, 2017

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

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

March 1, 2017

We implemented a Bayesian-statistics approach for subtraction of incoherent scattering from neutron total-scattering data. In this approach, the estimated

RMCPROFILE

March 1, 2017

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

Modeling & computational material science

News and Updates

A New Way of Designing Auxetic Materials

Spotlight: Two Brothers, One Passion for Mechanical Engineering

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

Events

Hackathon: Building Bridges for Better Self-Driving Laboratory Software

Workshop Towards an Autonomous Materials Research Ecosystem

Building a Path Forward for Meaningful Cannabis Breathalyzer Realization

Projects and Programs

Advanced Materials Design: Electronic and Functional Applications

Ab initio theoretical modeling for predicting structure and properties in advanced materials

Advanced Materials Design: Structural Applications

Advanced Materials: X-ray Science for Standards and Analysis

Publications

Polarization-dependent Resonant Inelastic X-ray Scattering of β-Ga2O3: an Experimental and Computational Study

Deciphering decomposition pathways of high explosives with cryogenic X-ray Raman spectroscopy

Encoding PGAA Spectra as Images for Material Classification with Convolutional Neural Networks

On the chemomechanics of bubble growth in hydrogen attack of plain carbon steels

Software

OCEAN

NANOP

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE

Tools and Instruments

NCAL: Digital Image Correlation (DIC) Measurement Systems

NCAL: Intermediate Strain Rate Test Machine

NCAL: Thermal Imaging Systems

NCAL: Uniaxial Test Machines