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