Computational thermo-elastic homogenization of Al2O3 and SiC polycrystals by DR-BEM

Published: 8 February 2023| Version 1 | DOI: 10.17632/m7phkgw3dn.1
Ivano Benedetti


The presented data have been generated employing a grain-scale framework for thermo-elastic analysis and computational homogenization of polycrystalline materials. In the developed framework: 1) The morphology of crystal aggregates is represented employing Voronoi tessellations generated through the open source package NEPER ( ). 2) The behaviour of individual grains is modelled using an integral representation for fully anisotropic thermo-elasticity, numerically addressed through a dual reciprocity boundary element method (DR-BEM). 3) The integrity of the aggregate is restored through intergranular thermoelastic continuity conditions. The framework has been tailored for computational thermo-elastic homogenization of polycrystalline materials and it has been applied to the statistical computational homogenization of SiC and Al2O3 polycrystals, whose data are presented here. Detailed information about the provided data and detailed steps access it are given below.


Steps to reproduce

The following folders are provided: FOLDER 1 - INPUT-MORPHOLOGIES The morphologies employed for the statistical computational homogenizaion of Al2O3 and SiC polycrystals are provided. For each considered number of grains (25,50,75,100), ten morphologies are provided (overall 40 morphologies). Each morphology is periodic and non-prismatic. Each morphology is contained within the sub-folder GXXP/TestYY, where XX indicates the number of grains in the morphology while YY identifies the morphology. For each morphology 4 files are provided: 2 files with extensions *.geo, *.msh - to be opened with GMSH - 2 files with extensions *.tess , *.stpoly - generated by NEPER - FOLDER 2 - OUTPUT-DATA The folder contains sub-folders named GXXP_Al2O3 and GXXP_SiC, where XX refers to the number of grains in the considered aggregates. Within each folder there are 10 sub-folders named TestYY, where YY identifies the analysed morphology. Within each TestYY sub-folder there are 10 *.vtu files, each corresponding to a different macro-boundary- conditions enforced on the considered aggregate. Each *.vtu file contains information about the solved micro-morphology BVP, to be opened with Paraview - The ten independent macro boundary conditions employed for thermo-elastci homogenization are: - 6 linearly independent macro-strains (EPS11, EPS22, EPS33, EPS23, EPS31, EPS12) - 3 lineraly independent macro thermal gradinets (gradT1, gradT2, gradT3) - 1 homogeneous macro temperature variation, i.e. homogeneous thermal variation of all the aggregate (DeltaT) The sub-folders GXXP_Al2O3 and GXXP_SiC also contain: - Files with the computed strain/stress averages for each aggregate; - A summary file with information about the overall degrees of freedom for the considered morphologies and their system assembly and solution times. FOLDER 3 - PythonLab The folder contains: - A data folder, with volume stress averages computed over all the different morphologies for the two materials; - A python script accessing the data to process the homogenization information and plot 6 different homogenization plots (elastic constants, thermal conductivity constants and thermo-elastic constants for the two materials @ 293 Kelvin)


Universita degli Studi di Palermo


Aerospace Engineering, Materials Mechanics, Dual Reciprocity Boundary Element Method, Micromechanics Modeling, Multiscale Analysis, Homogenization