## 3D Image-Based Finite Element Modeling

OOF is a software package for calculating macroscopic material properties from experimental or simulated images of microstructures using finite element models. OOF2 and OOF3D are written in Python and C++ and run on Linux and Mac OS X. OOF3D uses the VTK library for 3D visualization. To be notified when OOF3D is available, add yourself to the OOF email list.

We are currently exploring methods for creating finite element meshes directly from 3D micrographs of multiphase materials. We modify a uniform, space filling mesh of tetrahedra to approximately match the boundaries between voxel categories in a segmented 3D image.

“Modelling Microstructures with OOF2″, Andrew C.E. Reid, Rhonald C. Lua, R. Edwin García, Valerie R. Coffman and Stephen A. Langer, International Journal of Materials and Product Technology **35**, p 361-373 (2009) pdf.

“Image-based Finite Element Mesh Construction for Material Microstructures”, Andrew C.E. Reid, Stephen A. Langer, Rhonald C. Lua, Valerie R. Coffman, Seung-Ill Haan and R. Edwin García, Computational Materials Science ** 43**, p 989-999 (2008) pdf.

## Multiscale Modeling of Grain Boundary Fracture

“Challenges in Continuum Modeling of Intergranular Fracture”, Valerie R. Coffman, James P. Sethna, Jeff Bozek, Anthony Ingraffea, Nicholas P. Bailey and Erin I. Barker, Accepted (2010).

“A comparison of finite element and atomistic modelling of fracture”, Valerie R. Coffman, James P. Sethna, Gerd Heber, Mu Liu, Anthony Ingraffea, Nicholas P. Bailey and Erin I. Barker, Modelling Simul. Mater. Sci. Eng. **16**, 065008 (2008) pdf, arXiv:0803.1003.

“Grain boundary energies and cohesive strength as a function of geometry”, Valerie R. Coffman and James P. Sethna, Phys. Rev. B **77**, 144111 (2008) pdf, arXiv:0707.1060.

Thesis: “Macroscopic Effects of Atomic Scale Defects in Crystals: Grain Boundary Fracture and Brittle-Ductile Transitions” with James P. Sethna at Cornell University (2007).

“Digital Material: a flexible atomistic simulation code”, Nicholas Bailey, Thierry Cretegny, James P. Sethna, Valerie R. Coffman, Andrew J. Dolgert, Christopher R. Myers, Jakob Schiotz, Jens Jorgen Mortensen, arXiv:cond-mat/0601236.

Digital Material is a flexible molecular dynamics library. DigitalMaterial is written in Python and C++ and runs in parallel on both Linux and Windows.

Overlapping Finite Elements and Molecular Dynamics is an application that interfaces with finite element data via a web service or database and can perform molecular dynamics simulations for any geometry. OFEMD is written in Python and runs in parallel on both Linux and Windows.

## Plasticity

“Scaling in Plasticity-Induced Cell-Boundary Microstructure: Fragmentation and Rotational Diffusion”, James P. Sethna, Valerie R. Coffman, and Eugene Demler, Phys. Rev. B **67**, 184107 (2003) pdf, arXiv:cond-mat/0104552.

## Quantum Information Theory

“Distributed Entanglement”, Valerie R. Coffman, Joydip Kundu, and William K. Wootters, Phys. Rev. A ** 61**, 052306 (2000) pdf, arXiv:quant-ph/9907047.