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.

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

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

Women’s Body Armor: Staying Ahead of the Curves

Events

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

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

Entropic modulation of divalent cation transport

September 22, 2025

Author(s)

Yechan Noh, Demian Riccardi, Alexander Smolyanitsky

Aqueous cations permeate subnanoscale pores by crossing free energy barriers dominated by competing enthalpic contributions from transiently decreased ion

Symmetry-breaking induced surface magnetization in non-magnetic RuO2

September 8, 2025

Author(s)

Quoc Dai Ho, Quang To, Ruiqi Hu, Garnett Bryant, Anderson Janotti

Altermagnetism is a newly identified phase of magnetism distinct from ferromagnetism and antiferromagnetism. RuO2 has been considered a prototypical metallic

Atomistic tight-binding Hartree-Fock calculations of multielectron configurations in P-doped silicon devices: Wavefunction reshaping

August 28, 2025

Author(s)

Maicol Ochoa Daza, Keyi Liu, Garnett Bryant

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in

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

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

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

GSAS_USE (Bayesian Statistics Approach to Accounting for Unknown Systematic Errors)

March 1, 2017 - October 4, 2017

GSAS_USE addresses the effects of systematic errors in Rietveld refinements. The errors are categorized into multiplicative, additive, and peak-shape types

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

Blog Posts

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

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

Women’s Body Armor: Staying Ahead of the Curves

Events

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

Entropic modulation of divalent cation transport

Symmetry-breaking induced surface magnetization in non-magnetic RuO2

Atomistic tight-binding Hartree-Fock calculations of multielectron configurations in P-doped silicon devices: Wavefunction reshaping

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

Software

OCEAN

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE

GSAS_USE (Bayesian Statistics Approach to Accounting for Unknown Systematic Errors)

Tools and Instruments

NCAL: Digital Image Correlation (DIC) Measurement Systems

NCAL: Intermediate Strain Rate Test Machine

NCAL: Thermal Imaging Systems

NCAL: Uniaxial Test Machines