Modeling & computational material science

News and Updates

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.

Race Logic: Novel Circuitry Solves a Myriad of Computationally Intensive Problems With a Minimum of Energy

May 11, 2021

From the branching pattern of leaf veins to the variety of interconnected pathways that spread the coronavirus, nature thrives on networks — grids that link the

Events

Quantum Matters in Materials Science Workshop

Wed, Feb 21 - Thu, Feb 22 2024

As a part of the JARVIS workshops series, NIST is organizing the 3rd Quantum Matters in Materials Science (QMMS)

Projects and Programs

X-ray Testbed for Breakthrough Catalyst Measurements

Ongoing

NIST’s Material Measurement Laboratory and Physical Measurement Laboratory are developing a first-of-kind X-ray testbed for operando monitoring of catalytic

Atomistic tools for structure-property investigations

Ongoing

This project provides and develops novel computational infrastructure (i.e. data archives, open-source codes, APIs) that support the design, execution, and

Microstructure-Property Tools for Structure-Property Design

Ongoing

Computational materials design requires a variety of tools to model processing-structure-property relationships across a range of time and length scales. This

JARVIS-ALIGNN, JARVIS-ALIGNN-FF

Ongoing

Our Atomistic Line Graph Neural Network (ALIGNN) models are designed to predict atomistic properties with high accuracy. They can successfully predict single

Publications

Additive Manufacturing Benchmark 2022 Subcontinuum Mesoscale Tensile Challenge (CHAL-AMB2022-04-MeTT) and Summary of Predictions

September 11, 2023

Author(s)

Orion Kafka, Jake Benzing, Newell Moser, Li-Anne Liew, Jordan Weaver, Nik Hrabe

This additive manufacturing benchmarking challenge asked the modeling community to predict the stress–strain behavior and fracture location and pathway of an

Report from the Extreme Ultraviolet (EUV) Lithography Working Group Meeting: Current State, Needs, and Path Forward

August 22, 2023

Author(s)

Elizabeth Rasmussen, Boris Wilthan, Brian Simonds

This is the report of a hybrid working group meeting held on April 25, 2023, at the National Institute of Standards and Technology (NIST) in Boulder, CO. The

Determination of Optimized Biaxial Cruciform Specimens of Mild Steels, SS 316L, and Aluminum Alloys

August 20, 2023

Author(s)

Dilip K. Banerjee, Mark Iadicola, Evan Rust

A methodology is described for obtaining optimum biaxial cruciform specimen designs by combining equibiaxial tension test data with finite element analysis (FEA

Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt

July 31, 2023

Author(s)

Lilian Johnson, Frederick R. Phelan Jr.

In this work, we extend an approach to coarse-grained (CG) modeling for polymer melts in which the conservative potential is parametrized using the iterative

Modeling & computational material science

News and Updates

Spotlight: Two Brothers, One Passion for Mechanical Engineering

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

Race Logic: Novel Circuitry Solves a Myriad of Computationally Intensive Problems With a Minimum of Energy

Events

Quantum Matters in Materials Science Workshop

Projects and Programs

X-ray Testbed for Breakthrough Catalyst Measurements

Atomistic tools for structure-property investigations

Microstructure-Property Tools for Structure-Property Design

JARVIS-ALIGNN, JARVIS-ALIGNN-FF

Publications

Additive Manufacturing Benchmark 2022 Subcontinuum Mesoscale Tensile Challenge (CHAL-AMB2022-04-MeTT) and Summary of Predictions

Report from the Extreme Ultraviolet (EUV) Lithography Working Group Meeting: Current State, Needs, and Path Forward

Determination of Optimized Biaxial Cruciform Specimens of Mild Steels, SS 316L, and Aluminum Alloys

Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt

Software

OCEAN

NANOP

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE