# 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

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