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# 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

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