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

Projects and Programs

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Ongoing

NIST’s Material Measurement Laboratory and Communications Technology Laboratory are developing a new spectroscopy for intermolecular interactions. The team is

Polymer Analytics

Ongoing

The Polymer Analytics project was established with the goal of accelerating the discovery of new polymer physics through the development of datasets, methods

JARVIS-ML

Ongoing

JARVIS-ML is a repository of machine learning (ML) model parameters, descriptors, and ML related input and target data. JARVIS-ML is a part of the NIST-JARVIS

Microstructure-Property Tools for Materials 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

Publications

Why big data and compute are not necessarily the path to big materials science

August 30, 2022

Author(s)

Naohiro Fujinuma, Brian DeCost, Jason Hattrick-Simpers, Sam Lofland

Applied machine learning has rapidly spread throughout the physical sciences. In fact, machine learning-based data analysis and experimental decision-making

Plastic Anisotropy Evolution of SS316L and Modeling for Cruciform Specimen

August 20, 2022

Author(s)

Dilip K. Banerjee, Elizabeth Mamros, Sarah Mayer, Mark Iadicola, Brad Kinsey, Jinjin Ha

In this paper, the evolution of the plastic anisotropy of stainless steel 316L samples is investigated under proportional loading paths using a customized

Evaluation of Methods for Determining the Yoshida-Uemori Combined Isotropic/Kinematic Hardening Model Parameters from Tension-Compression Tests of Advanced Lightweighting Materials

August 19, 2022

Author(s)

Dilip K. Banerjee, William E. Luecke, Mark Iadicola, Evan Rust

The performance of two methods, termed Manual and Optimization, for determining the values of the constitutive-model parameters for Yoshida-Uemori (Y U)

Mechanisms of kinetically-induced fine secondary α-Ti phase formation in a novel as-cast titanium alloy

August 16, 2022

Author(s)

Zhi Liang, Xuejun Huang, Jiashi Miao, Fan Zhang, James Williams, Alan Luo

The phase transformation mechanisms from the body-centered cubic (BCC) β matrix to fine hexagonal close packed (HCP) α precipitates in an as-cast α-β titanium

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

Projects and Programs

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Polymer Analytics

JARVIS-ML

Microstructure-Property Tools for Materials Design

Publications

Why big data and compute are not necessarily the path to big materials science

Plastic Anisotropy Evolution of SS316L and Modeling for Cruciform Specimen

Evaluation of Methods for Determining the Yoshida-Uemori Combined Isotropic/Kinematic Hardening Model Parameters from Tension-Compression Tests of Advanced Lightweighting Materials

Mechanisms of kinetically-induced fine secondary α-Ti phase formation in a novel as-cast titanium alloy

Software

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE

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

NANOP