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Materials Structure and Data Group

The Materials Structure and Data Group develops and disseminates measurement science, standards, and technology for determination of the structure of advanced materials; determines, compiles, evaluates, and disseminates key data and computational tools needed to establish the relationships between structure and performance of inorganic and hybrid materials and devices.


Our group combines expertise in all major methods of structure determination, including X-ray and neutron total (Bragg plus diffuse) scattering, various derivations of X-ray and neutron small-angle scattering, X-ray absorption fine structure spectroscopy, diffraction and imaging tools available in a modern transmission electron microscope, spatially-resolved electron energy loss and X-ray energy dispersive spectroscopies, and electron paramagnetic resonance spectroscopy.   Experimental measurements are supplemented by first principles calculations of material structure and properties.   A strong emphasis is placed on the development of data analysis and structure modeling tools that integrate inputs from multiple measurement techniques and theory to obtaining a comprehensive structural solution across the length scales ranging from sub-nanometer to several nanometers to macroscopic.  Additionally, the group develops and maintains the widely used crystallographic and phase equilibria databases.   


Software and Data Products

Phase Equilibria Database SRD31
Advanced ceramics and inorganic materials are critically enabling elements in devices and systems across many technology sectors, such as telecommunications and energy. The objective of this project is to determine, compile and evaluate phase equilibrium data for NIST Standard Reference Database 31.
Crystallographic Database SRD3
The development of advanced crystalline materials requires accurate crystal-structure data. The objective of this project is to provide critically evaluated, comprehensive crystal-structure databases that enable phase identification required for the development of advanced inorganic materials and devices depending on them.

Group Post Doctoral Research Opportunities

The National Research Council sponsors a 2-year fellowship to work at NIST. 

  • Stipend is $72,030 per year plus benefits and relocation expenses
  • Application deadlines are Feb. 1 and Aug. 1 of each year
  • Open to US citizens only

Recent Group Publications

2018 to Present

Software

NANOP

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to

RMCPROFILE

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit

News and Updates

Projects and Programs

Crystallographic Databases

Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from

Inorganic Phase Equilibrium Data

Compile and evaluate phase equilibrium data for NIST Standard Reference Database 31 (Phase Equilibria Diagrams); disseminate the data in a readily accessible

Tools and Instruments

Analytical Electron Microscope

The Titan 80-300 is a transmission electron microscope (TEM) equipped with spectroscopic detectors to allow chemical, elemental, and other analytical

Contacts

Group Leader