- open Interface Lab (oILAB) <GitHub Link>: A C++ library, based on integer algebra, to study crystal interfaces
Nikhil Admal, Tusher Ahmed, Enrique Martinez, and Giacomo Po. “Interface dislocations and grain boundary disconnections using Smith normal bicrystallography”. Acta Materialia (2022), 118340
- 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.
- 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 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 KIM-compliant test simulator (ElasticConstantsFirstStrainGradient__TD_361847723785_000) to compute strain gradient elastic constants of various interatomic potentials in the open-KIM repository based on the article.
The atomistic representation of first strain-gradient elastic tensors, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS 99: 93-115, 2017.
- 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)