NIST MSEL CTCMS

Project Administrators:

Jonathan Guyer, Daniel Wheeler, James Warren, MSEL/NIST.

FiPy

Teaching with FiPy

FiPy

An extensible object oriented, partial differential equation (PDE) solver, written in Python, based on a standard finite volume (FV) approach.

Project Administrators:

Jonathan Guyer, Daniel Wheeler, James Warren, MSEL/NIST.

Teaching with FiPy

Teaching with FiPy

Teaching resources based on FiPy

FiPy Examples, R. Garcia, Purdue University

FiPy Workbook, Daniel J. Lewis, Rensselaer Polytechnic Institute

Carnegie Mellon Computational Materials Science

A collection of projects with special emphasis on digital microstructure generation, evolution, and analysis. Also various subroutines and scripts for crystallographic texture analysis and data visualization.

Project Administrators:

Anthony Rollett, Materials Science and Engineering, Carnegie Mellon University

Microstructure Builder (coming soon)

Parallel Grain Growth 3d (PPG-3D)

Texture subroutines

Carnegie Mellon University: Mechanics, Materials, and Computing

Project Administrators:

Kaushik Dayal, Mechanics, Materials, and Computing, Carnegie Mellon University

Real-Space Phase Field Method for Ferroelectric in Complex Geometries and with Stray Fields

Real-Space Phase Field Method for Ferroelectric in Complex Geometries and with Stray Fields (Comming Soon)

A Parallelized, Real-Space, Phase-Field Modeling Code for Ferroelectrics that Allows Complex Electromechanical Boundary Conditions. Uses Boundary Elements and Dirichlet-to-Neumann map to enable accurate and efficient calculation of stray electric fields outside the specimen.

Project Administrator:

Kaushik Dayal, Mechanics, Materials, and Computing, Carnegie Mellon University

Mesoscale Microstructure Simulation Project (MMSP)

MMSP is a simple and extensible programming interface for all grid-based microstructure evolution methods.

Project Administrator:

Jason Gruber; Trevor Keller, Rensselaer Polytechnic Institute

Parallel Grain Growth 3D (PGG-3D)

PGG-3D is a synchronous parallel grain growth code that uses the classical Potts model to simulate microstructure evolution.

Project Administrator:

Christopher Roberts

Texture subroutines

Subroutines in C++ for computations involving crystallographic texture.

Project Administrator:

Jason Gruber, Materials Science and Engineering, Carnegie Mellon University

Microstructure Builder

3D microstructure reconstruction for Monte Carlo and structural analysis in materials science and engineering.

Project Administrators:

Joseph Tucker (CMU), Anthony Rollett (CMU)

FDA Computational Materials Science

Project Administrator:

David Saylor, Division of Chemistry and Materials Science, FDA-CDRH-OSEL

TheraPy

TheraPy

Models microstructure evolution in controlled drug delivery systems for medical device applications.

Project Administrator:

David Saylor, Division of Chemistry and Materials Science, FDA-CDRH-OSEL

Department of Energy Computational Materials Science Network Cooperative Research Team

Project Administrators:

Mark Asta, Chemical Engineering & Materials Science, University of California at Davis

Dynamics and Cohesion of Materials Interfaces and Confined Phases
Under Stress

Dynamics and Cohesion of Materials Interfaces and Confined Phases
Under Stress

This project brings together over 25 researchers from academia and national labs, supported through the Department of Energy “Computational Materials Science Network.”

Project Administrators:

Mark Asta, Chemical Engineering & Materials Science, University of California at Davis

Gibbs

A multi-component thermodynamics calculation and visualization suite.

Project Administrators:

Adam C. Powell IV, Opennovation; R. Edwin Garcia, Purdue University; Raymundo Arroyave, Texas A&M.

Lab for Computational Nanoscience and Soft Matter Simulation

Project Administrators:

Sharon Glotzer, Departments of Chemical Engineering, Materials Science and Engineering, Physics, Macromolecular Science and Engineering, and Applied Physics, University of Michigan

GlotZilla

Image Processing GlotZilla (IPGZ)

Transition Path Sampling (TPS)

GlotZilla

An object-oriented library for performing molecular simulations, data analysis, and visualization of molecular systems.

Project Administrators:

Sharon Glotzer, Departments of Chemical Engineering, Materials Science and Engineering, Physics, Macromolecular Science and Engineering, and Applied Physics, University of Michigan

Image Processing GlotZilla (IPGZ)

A C++ library of functions for processing images and voxel data in both 2D and 3D which includes data filtering routines as well as routines to identify the centers of mass of spherical objects.

Project Administrators:

Sharon Glotzer, Departments of Chemical Engineering, Materials Science and Engineering, Physics, Macromolecular Science and Engineering, and Applied Physics, University of Michigan

Transition Path Sampling (TPS)

A library incorporating new techniques into the study of rare events in molecular simulations.

Project Administrators:

Sharon Glotzer, Departments of Chemical Engineering, Materials Science and Engineering, Physics, Macromolecular Science and Engineering, and Applied Physics, University of Michigan

Powell Research Group

Includes several codes which originated in the former research group of Adam C. Powell, IV at the MIT Department of Materials Science and Engineering.

Project Administrators:

Adam C. Powell IV, MOxST

Julian

RheoPlast

Illuminator

EBaporate

Julian

A boundary element code developed by Adam Powell & Yi-Cheung Lok.

Project Administrator:

Adam C. Powell IV, MOxST

Rheoplast

A parallel, modular, finite difference multi-physics Phase Field code.

Project Administrator:

Adam C. Powell IV, MOxST

Illuminator

A parallel visualization and storage library.

Project Administrator:

Adam C. Powell IV, MOxST

EBaporate

Calculates single-component and multi-component evaporation kinetics for a surface periodically heated.

Project Administrator:

Adam C. Powell IV, MOxST

Ternary

A free energy visualization tool.

Project Administrator:

Adam C. Powell IV, MOxST

Thornton Research Group,
University of Michigan

Project Administrators:

Katsuyo Thornton, Department of Materials Science and Engineering, University of Michigan

Li Battery cathode development (coming soon)

Topological Analysis with Level Set Method (coming soon)

Phase Field Modeling of Lipid Membranes (coming soon)

Simulation of Solid Oxide Fuel Cell Electrodes with Complex Microstructure (coming soon)

Li Battery cathode development
(coming soon)

This project aims to develop understanding of physical mechanisms and coupled dynamics involved in charging and discharging of batteries through simulation.

Project Administrator:

Katsuyo Thornton, Hui-Chia Yu, Tapiwa Mushove, and Bernardo Orvananos, Department of Materials Science and Engineering, University of Michigan

Topological Analysis with Level Set Method (coming soon)

The Level Set 3D Characterization Method utilizes topological analysis on distance functions of complex 3D microstructures to quantitatively measure the behavior and size of the connectivities within the microstructure and can be used to understand macroscopic transport and strength properties of materials.

Project Administrator:

Katsuyo Thornton and Victor Chan, Department of Materials Science and Engineering, University of Michigan

Phase Field Modeling of Lipid Membranes (coming soon)

A phase-field method is used to investigate how compositional changes (e.g. phase separation) affect the shape of the lipid membrane, and also how shape changes can affect the composition.

Project Administrator:

Katsuyo Thornton and Chloe Funkhouser, Department of Materials Science and Engineering, University of Michigan; Francisco Solis, Division of Mathematical and Natural Sciences, Arizona State University

Simulation of Solid Oxide Fuel Cell Electrodes with Complex Microstructure (coming soon)

A phase-field model is used to simulate the microstructural evolution of a three-phase anode. Simulations combined with experimental studies of the same system increase understanding of coarsening effects in SOFC electrodes.

Project Administrator:

Katsuyo Thornton and Hsun-Yi Chen, Department of Materials Science and Engineering, University of Michigan

Trinkle Research Group, Univ. Illinois, Urbana-Champaign

Project Administrator:

Dallas Trinkle, University of Illinois

Voorhees Research Group,
Northwestern University

Project Administrators:

Peter Voorhees and Eddie Schwalbach, Department of Materials Science and Engineering, Northwestern University

VLS-Growth (coming soon)

VLS-Growth (coming soon)

VLS-Growth is a phase-field code built with FiPy and intended for the simulation of Vapor-Liquid-Solid nanowire growth.  It incorporates both diffusive and convective mass transport to investigate liquid droplet dynamics during growth.

Project Administrator:

Peter Voorhees and Eddie Schwalbach, Department of Materials Science and Engineering, Northwestern University

MatForge Live CDs

These Live CDs are un-official “re-spins” of the Ubuntu 9.10 live CD, designed to help you “jump start” using a code without needing to install the code and all of its dependencies. To use the live CD, download and burn the ISO image into a CD, and reboot your computer from the CD. The ISO image can also be used in a virtualization environment without needing to reboot the computer.