Modeling & computational material science

News and Updates

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

A man in brown camouflage clothing, including baseball cap, gloves and ear protection, uses a long pole to clean the inside of an HVAC unit outside a military tent.

NIST Study Identifies Chemical Blends as Possible Alternative Refrigerants

May 29, 2019

More than a dozen chemical blends could serve as alternative refrigerants that won’t heat the atmosphere as much as today’s refrigerants do, or catch fire

Horizontal blue mesh shaped like chicken wire featuring a regular pattern of some bigger holes. White balls are scattered around and some are going through the big holes.

NIST Simulations Suggest Graphene Can Stretch to Be a Tunable Ion Filter

November 26, 2018

Researchers at the National Institute of Standards and Technology (NIST) have conducted simulations suggesting that graphene, in addition to its many other

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

Developing a Materials Innovation Infrastructure

Develop a materials innovation infrastructure for the design and discovery of inorganic materials to reduce the time and cost for deploying new materials into

Integrated Density Functional Theory (DFT) Data and Tools

Using atomistic-level calculations (density functional theory and classical molecular dynamics), this project aims at increasing our knowledge of electronic and

Publications

Development of a general-purpose machine-learning interatomic potential for aluminum by the physically-informed neural network method

November 19, 2020

Author(s)

Ganga Purja Pun, Vesselin Yamakov, James F. Hickman, Edward Glaessgen, Yuri Mishin

Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network

Local negative permittivity and topological-phase transition in polar skyrmions

October 12, 2020

Author(s)

Sujit Das, Zijian Hong, Vladimir Stoica, Mauro A. Goncalves, Yu-Tsun Shao, Eric Parsonnet, Eric J. Marksz, Sahar Saremi, Margaret McCarter, A Reynoso, Christian J. Long, Aaron M. Hagerstrom, D Meyers, V Ravi, B Prasad, H Zhou, Z Zhang, H Wen, F Gomez-Ortiz, P Garcia-Fernandez, J Bokor, J Iniguez, J Freeland, Nathan D. Orloff, J Junquera, Long-Qing Chen, Sayeef Salahuddin, David A. Muller, L Martin, R. Ramesh

Topological solitons such as magnetic skyrmions have drawn enormous attention as stable quasi- particle-like objects. The recent discovery of polar vortices and

Broadband Microwave Signal Dissipation in Nanostructured Copper Oxide at Air/Film Interface

September 17, 2020

Author(s)

Yaw S. Obeng, Papa K. Amoah, Christopher E. Sunday, Jesus Perez, Uros Cvelbar, Martin Kosicek

Contactless broadband microwave spectroscopic technique (a.k.a., broadband dielectric spectroscopy (BDS)) enables the accurate operando analysis of the

Fe K? X-ray Emission Spectroscopy of FeS and FeS2 by means of a compact full-cylinder von Hamos spectrometer

August 27, 2020

Author(s)

Malte Wansleben, John T. Vinson, Yves Kayser, Andre W?hlisch, Rainer Unterumsberger, Burkhard Beckhoff

We present Fe Kβ X-ray emission spectra of Iron(II)sulfide (FeS) and Iron(II)disulfide (FeS2) by means of a single full-cylinder von Hamos spectrometer. An

Modeling & computational material science

News and Updates

NIST AI System Discovers New Material

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

NIST Study Identifies Chemical Blends as Possible Alternative Refrigerants

NIST Simulations Suggest Graphene Can Stretch to Be a Tunable Ion Filter

Projects and Programs

Electric-acoustic spectroscopy for intermolecular interactions in solution

JARVIS-ML

Developing a Materials Innovation Infrastructure

Integrated Density Functional Theory (DFT) Data and Tools

Publications

Development of a general-purpose machine-learning interatomic potential for aluminum by the physically-informed neural network method

Local negative permittivity and topological-phase transition in polar skyrmions

Broadband Microwave Signal Dissipation in Nanostructured Copper Oxide at Air/Film Interface

Fe K? X-ray Emission Spectroscopy of FeS and FeS2 by means of a compact full-cylinder von Hamos spectrometer

Software

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

NANOP

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

RMCPROFILE