Software

  • MDStressLab is a KIM-compliant program (see https://openkim.org) for postprocessing molecular dynamics or molecular statics results to obtain stress fields using different definitions of the atomistic stress tensor. MDStressLab has the following capabilities/features:

a) Calculate fields of the Cauchy and first Piola-Kirchhoff versions of the Hardy, Tsai and virial stress tensor on a user-specified grid. See Admal and Tadmor (2010 and 2011) and Admal and Tadmor (2016a)

b) Decompose any of the atomistic stress tensors into a unique irrotational part and a non-unique solenoidal part as studied in Admal and Tadmor (2016b)


The atomistic representation of first strain-gradient elastic tensors, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS 99: 93-115, 2017.


  • A 3-d implementation <GitHub Link> of a diffuse-interface polycrystal plasticity model in COMSOL  as described in

Diffuse interface polycrystal plasticity: Expressing grain boundaries as geometrically necessary dislocations, MATERIALS THEORY, 1(1):6, 2017.


  • A 2-d COMSOL implementation <GitHub Link> of a diffuse-interface polycrystal plasticity model with grain boundary evolution demonstrating coupled grain boundary motion, grain rotation and sliding, and dynamic recovery as described in

A unified framework for polycrystal plasticity with grain boundary evolution, INTERNATIONAL JOURNAL OF PLASTICITY.


  • A C++ template library <GitHub Link> of a thresholding algorithm to evolve a generalized Kobayashi–Warren–Carter grain boundary model with crystal symmetry-invariant and misorientation-dependent grain boundary energy.

 A crystal symmetry-invariant Kobayashi–Warren–Carter grain boundary model and its implementation using a thresholding algorithm, JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE.