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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.

Materials design approach

Group Competence

CALPHAD-Based Methods

Atomistic Simulations and Potential Development 

Density Functional Theory

First Principles Phase Stability Calculations

Phase Field Modeling

Phase Transformations, Diffusion, Solidification, Surface energy driven Processes

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

Microstructure Tools

  • PyMKS  A python-based framework of the Materials Knowledge System (MKS) is a data science approach for solving multiscale materials science problems using  physics, machine learning, regression analysis, signal processing, and spatial statistics to create processing-structure-property relationship.
  • 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 experiments to determine the macroscopic properties of the microstructure.

Phase-based Modeling tools

  • Open Calphad: This is a multicomponent thermodynamic open-source software for performing a variety multicomponent multiphase calculations.

Atomistic Simulation and Potential Develop Tools

  • PINN is a novel method combining physics-based knowledge and neural networks to determine descriptions of the bonding forces between atoms.
  • pyfit-FF: This is a python package for training artificial neural network interatomic potentials (including PINN potentials)
  • AtomMan   The Atomistic Manipulation Toolkit is a Python library for creating, representing, manipulating, and analyzing large-scale atomic systems of atom.
  • IPRPy   This is a  collection of tools and resources supporting the design of scientific calculations for evaluating basic materials properties across multiple classical interatomic potentials.

High-Throughput DFT Tools

  • JARVIS-Tools: This is a package of scripts used in generating and analyzing the datasets from JARVIS-DFT and JARVIS-FF data repositories. 

  • JARVIS-Heterostructure: This is a set of tools for 2D materials in the JARVIS-DFT database. Some of the properties available are: work function, band-alignment, and heterostructure classification.

Infrastructure and Workflow Tools

  • CoRR: Cloud of Reproducible Records is a  web platform for storing and viewing metadata and data associated with simulation records for reproducibility and beyond.
  • PFHuB: Phase Field Hub is a web platform for facilitating collaboration within the phase-field community.
  • JARVIS-ML: Machine learning prediction tools, trained on JARVIS-DFT data.
  • Materials Design Toolkit: A python-based framework that provides the generic environment for materials design, particularly for integrating CALPHAD-based models. 

Interatomic Potential Repository: This repository 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.

JARVIS-FF: This force-fields (interatomic potentials) database is a collection of LAMMPS calculation-based data covering crystal structure, formation energy, phonon density of states, band structure, surface energy and defect formation energy. It is designed to help select the optimal force-field for the user’s application. 

JARVIS-DFT:  This is a DFT database of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.

Phase-Based Data Repository This is a  community phase-based property database that includes a variety of experimental and computational multicomponent thermodynamic and kinetic.  This database also includes NIST Diffusion Data Center ( a collection of diffusion references from 1960-1980)

AM-BenchMarking Data Repository This is a repository of NIST Metal AM Benchmark data associated with the NIST AM Benchmark Test series.

DFT Benchmarking Data

Projects and Programs

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

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

Events

News and Updates

Coining Less Expensive Currency

Nickels are ubiquitous in American life, tumbling around in pockets, rolling under car seats, and emerging from the back of dryers to be used over and over for

Publications

Thermodynamic re-assessment of the Co-Al-W system

Author(s)
Peisheng Wang, Wei Xiong, Ursula R. Kattner, Carelyn E. Campbell, Eric Lass, Oleg Y. Kontsevoi, Gregory B. Olson
The Co-Al-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Co-Al-W system including all

Awards

2018 Henry Marion Howe Medal

The ASM Henry Marion Howe Medal is awarded in memory of Dr. Henry Marion Howe, a distinguished teacher, writer, metallurgist and consultant...

Press Coverage

Past Projects 

Computational Tools

OOF

pyMKS

Open Calphad

Data Repositories

Interatomic Potential Repository

JARVIS-DFT 

JARVIS-FF

Phase-Based Data Repository