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Thermodynamics and Kinetics Group

Welcome

The Thermodynamics and Kinetics Group develops measurement methods, models, data, standards, and science for the thermodynamics, kinetics, phase transformations, microstructure evolution, and properties of materials (e.g., metals, semiconductors, inorganics) of technological interest. The Group provides expertise in materials models development, intrinsic property measurements, and data informatics needed to define processing, structure and performance relations and accelerate the design of advanced materials.

Group Competence

Phase Field Modeling
CALPHAD Thermodynamic Methods
Atomistic Scale First Principles Modeling
Diffusion, Solidification, Surface energy driven Processes
DTA/X‐ray Diffraction/Microscopy/Wetting Balance/Metals Processing

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Programs/Projects

Characterization of 3D Photovoltaics— Our goal is to provide industry with test structures and models of next-generation photovoltaics, with an initial focus on cadmium telluride (CdTe) and CuInxGa1-xSe2 (CIS or CIGS) materials. …

Gamma-Gamma Prime Cobalt Superalloys—The development of a materials innovation infrastructure (MII) that will enable rapid and significant reductions in the development time for new materials with improved properties is a critical …

Materials Informatics— The Materials Genome Initiative will create a new era of materials innovation that will serve as a foundation for strengthening domestic industries in these fields. This initiative offers a unique …

Numerical Simulation Management—An important part of the MGI effort is providing infrastructure and tools to enable reproducible research in computational materials science. For reproducible research to become a widely used, …

Atomistic Potentials and the Future of Nanomaterials Metrology—As part of NIST's response to the Materials Genome Initiative (MGI), this project provides resources to address some of the challenges to the wider use of quantitative classical atomistic …

Scientific Workflow—The ubiquity of computers has profoundly influenced science. Sophisticated software tools and easy access to high-performance computing promises to be a continuing source of technological …

Complete Automation and Distribution of Parallel Simulation Tasks—As part of NIST's response to the Materials Genome Initiative (MGI), this project addresses the need for automation for the assembly and distribution of parallel simulation tasks.

DFT repositories and informatics—Reproducibility and reuse play fundamental roles in the development of science. With the growth of computational power and tools, simulated experiments have become increasingly useful to …

Multiscale FEM-MD schema—MSED is developing methods to statically couple finite element modeling (FEM) to atomistic molecular dynamics (MD)1. Compared to non-hybrid approaches, this methodology has the advantage of …

Thermodynamic & Kinetic Data for Sustainable Energy—Industry needs thermodynamic and kinetic data for the development of new materials for sustainable energy applications; expanded and new databases are needed for experimental and computational …

Metrics for Reactive Wetting in Complex Systems— For processes involving wetting between two materials, classically defined metrics such as surface or interface energy and contact angle are only a starting point for understanding the dynamic …

Lead-Free Surface Finishes for Electronic Components: Tin Whisker Growth— This project will provide data and materials measurements necessary to improve the reliability of solder interconnects degraded by the switch to lead-free technology. In particular, the state of …