# Center for Theoretical and Computational Materials Science (CTCMS)

### Mission

#### The Center's mission is to support the Material Measurement Laboratory's mission in materials measurement and data delivery by:

• developing, solving, and quantifying materials models using state-of-the-art computational approaches;
• creating opportunities for collaboration where CTCMS can make a positive difference by virtue of its structure, focus, and people;
• developing powerful new tools for materials theory and modeling and accelerating their integration into industrial research.

### Active Working Groups

• Diffusion Working Group on High Throughput Analysis of Multicomponent Multiphase Diffusion Data
• OOF: Object-Oriented Finite Element Analysis of Real Material Microstructures Working Group
• FiPy: A Finite Volume PDE Solver Using Python
• Interatomic Potential Repository Project
• Micromagnetic Modeling ($\mu$MAG) Working Group
• The Materials Digital Library

### Working Group Archives

• Solder Interconnect Geometry and Reactive Wetting code archive
• Phase Field Modeling Tools simulation archive

## Navigate to Other Activities by Strategic Goal

 Data and Computational Tools for Advanced Materials Design: Structural Materials Applications - Cobalt Based Superalloys Innovation in High Energy Diffraction Microscopy Adds New Insights to Material Deformation and Failure Rational Design of Advanced Polymeric Capacitor Films Multidisciplinary University Research Initiative (MURI) The Nanoporous Materials Genome Center Center of Excellence on Integrated Materials Modeling (CEIMM) Center for Hierarchical Materials Design (CHiMaD) The Center for Materials in Extreme Dynamic Environments (CMEDE) Center of Materials in Extreme Dynamic Environments (CMEDE) QMCPACK PRedictive Integrated Structural Materials Science (PRISMS) Center DOE EERE Fuel Cell Technologies Office Database Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure
 Innovation in High Energy Diffraction Microscopy Adds New Insights to Material Deformation and Failure Center of Materials in Extreme Dynamic Environments (CMEDE) Joint Center for Artificial Photosynthesis (JCAP) PRedictive Integrated Structural Materials Science (PRISMS) Center Materials Data Curation System Data and Computational Tools for Advanced Materials Design: Structural Materials Applications - Cobalt Based Superalloys DOE EERE Fuel Cell Technologies Office Database AFRL, NIST, and NSF Announce Materials Science and Engineering Data Challenge Awardees Center for Hierarchical Materials Design (CHiMaD) Automatic Flow for Materials Discovery (AFLOW) Development and application of innovative methods for quantification of hexavalent chromium in soils Center for Theoretical and Computational Materials Science (CTCMS) The Materials Project Innovative methods to identify critical and/or strategic elements from unconventional domestic sources
 The Materials Project Center of Materials in Extreme Dynamic Environments (CMEDE) Center of Excellence on Integrated Materials Modeling (CEIMM) Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure Joint Center for Energy Storage Research (JCESR) QMCPACK AFRL, NIST, and NSF Announce Materials Science and Engineering Data Challenge Awardees The Brilliance of Diamonds PRedictive Integrated Structural Materials Science (PRISMS) Center Center for Hierarchical Materials Design (CHiMaD) The Center for Materials in Extreme Dynamic Environments (CMEDE) The Nanoporous Materials Genome Center
 Center of Excellence on Integrated Materials Modeling (CEIMM) PRedictive Integrated Structural Materials Science (PRISMS) Center Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure Automatic Flow for Materials Discovery (AFLOW) Center for Hierarchical Materials Design (CHiMaD) Center of Materials in Extreme Dynamic Environments (CMEDE) Rational Design of Advanced Polymeric Capacitor Films Multidisciplinary University Research Initiative (MURI) Joint Center for Energy Storage Research (JCESR) The Materials Project