Modeling & computational material science

News and Updates

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

An illustration for AI shows a silhouette of a human head containing icons for computer networks.

NIST AI System Discovers New Material

November 24, 2020

When the words “artificial intelligence” (AI) come to mind, your first thoughts may be of super-smart computers, or robots that perform tasks without needing

Divide and Conquer: New Algorithm Examines Crime-Scene Bullets Segment by Segment

March 26, 2020

On the morning of March 22, 1915, residents of the small town of West Shelby, New York, awoke to a horrific scene. A woman clad only in a bloodied nightgown lay

Projects and Programs

Electric-acoustic spectroscopy for intermolecular interactions in solution

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

JARVIS-ML

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

Computational Tools for Materials Design

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

Interatomic Potential Data and Simulations

This project provides resources to address some of the challenges to the wider use of classical atomistic simulations (e.g. molecular dynamics and Monte-Carlo)

Publications

The impact of alloying on defect-free nanoparticles exhibiting softer but tougher behavior

May 4, 2021

Author(s)

Anuj Bisht, Raj Kiran Koju, Yuanshen Qi, James Hickman, Yuri Mishin, Eugen Rabkin

Coarsening of Solid Particles in Liquid Pb-Sn Alloys: Reinterpretation of Data in Light of the TIDC Theory of Coarsening

April 1, 2021

Author(s)

James Hickman, Yuri Mishin, Vidvuds Ozolins, Alan Ardell

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

February 24, 2021

Author(s)

Kevin F. Garrity, Sugata Chowdhury, Francesca Tavazza

MnBi2Te4 has recently been the subject of intensive study, due to the prediction of axion insulator, Weyl semimetal, and quantum anomalous Hall insulator phases

The anisotropy in the optical constants of quartz crystals for soft X-rays

February 19, 2021

Author(s)

Anna Andrle, Phillipp H?nicke, John T. Vinson, Richard Quintanilha, Qais Saadeh, Sebastian Heidenreich, Frank Scholze, Victor Soltwisch

The refractive index of a y-cut SiO2 crystal surface is reconstructed from orientation-dependent soft X-ray reflectometry measurements in the energy range from

Modeling & computational material science

News and Updates

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

NIST AI System Discovers New Material

Divide and Conquer: New Algorithm Examines Crime-Scene Bullets Segment by Segment

Projects and Programs

Electric-acoustic spectroscopy for intermolecular interactions in solution

JARVIS-ML

Computational Tools for Materials Design

Interatomic Potential Data and Simulations

Publications

The impact of alloying on defect-free nanoparticles exhibiting softer but tougher behavior

Coarsening of Solid Particles in Liquid Pb-Sn Alloys: Reinterpretation of Data in Light of the TIDC Theory of Coarsening

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

The anisotropy in the optical constants of quartz crystals for soft X-rays

Software

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE

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

NANOP