Skip to main content
U.S. flag

An official website of the United States government

Thermodynamics and Kinetics Group

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 uses this expertise to define processing, structure and performance relations and accelerate the design of advanced materials.

Group Competence

CALPHAD-Based Methods

Atomistic Simulations and Potential Development 

Density Functional Theory

First Principles Phase Stability Calculations

Phase Field Modeling

AI/Machine Learning

Phase Transformations, Diffusion, Solidification, Surface energy driven Processes

DTA/DSC/Dilatometry/X-ray Diffraction/Microscopy/Metals Processing

Projects and Programs

Microstructure-Property Tools for Structure-Property Design

Ongoing
Microstructure-level Structure-Property Tools OOF: Finite Element Analysis of Microstructures enables materials scientists calculate macroscopic properties from images of real or simulated microstructures. It reads an image, assigns material properties to features in the image, and conducts virtual

Developing a Materials Innovation Infrastructure

Completed
Phase Field Community Hub ( PFHub) and Benchmarks The Phase Field Community Hub provides a framework that supports phase field practitioners and code developers participating in an effort to improve quality assurance for phase field codes. The main thrust of this effort is the generation of a set of

Advanced Materials Design: Structural Applications

Ongoing
Designing New High Temperature Co Superalloys In collaboration with the NIST CHiMaD center, an ICME approach in being used to develop new Co superalloys that are strengthened using an ordered FCC (L1 2) phase (similar to the related Ni-based superalloys). The design goals for these alloys include

Atomistic tools for structure-property investigations

Ongoing
Interatomic Potential Repository The Interatomic Potentials Repository (IPR) provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. The files provided are of known

Advanced Materials Design: Electronic and Functional Applications

Ongoing
Accelerating Materials Discovery using Machine Learning and AI Using machine learning and AI techniques along with high-throughput DFT calculations materials with specific properties are identified to accelerate the the discovery process for a variety of applications. Some of the specific materials

Events

Publications

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Author(s)
Kamal Choudhary, Daniel Wines, Kevin Garrity, aldo romero, Jaron Krogel, Kayahan Saritas, Panchapakesan Ganesh, Paul Kent, Pascal Friederich, Vishu Gupta, Ankit Agrawal, Pratyush Tiwary, ichiro takeuchi, Robert Wexler, Arun Kumar Mannodi-Kanakkithodi, Avanish Mishra, Kangming Li, Adam Biacchi, Francesca Tavazza, Ben Blaiszik, Jason Hattrick-Simpers, Maureen E. Williams
Reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of

PFHub: The Phase-Field Community Hub

Author(s)
Daniel Wheeler, Trevor Keller, Jonathan E. Guyer, James A. Warren, Stephen DeWitt, Andrea Jokisaari, Daniel Schwen, Larry Aagesen, Olle Heinonen, Michael Tonks, Peter Voorhees
An online portal provides a valuable space for scientific communities to summarize a shared challenge, collect attempts at a solution, and present a

Awards

Past Projects