RVEtool for defects

Description

RVEtoolDefects is a high-performance modeling package that integrates various tools for meshing and performing finite element analysis (FEA) on micromechanical models of fiber-reinforced materials, including the presence of defects (voids). Its primary finite element solver for high-fidelity structural mechanics simulations is Alya multiphysics, designed for large-scale, high-performance computing. Additionally, RVEtool is optimized for generating large-scale synthetic datasets, facilitating the deployment of advanced Artificial Intelligence (AI) models and enabling Uncertainty Quantification Analysis (UQA) when used with the PyCOMPSs parallel computing framework.

Synthetic data generation

For synthetic data generation the RVEtoolDefects can be orchestrated by PyCOMPSs parallel framework. The use of PyCOMPSs allow to perform large-scale Design of Experiments (DoE) when is executed in HPC environments.

RVEtool modules

RVEtoolDefects has three main modules for the finite element model generation:

• RVE_gen: It requires .npz file containing the information of the morphology for the micromechanical unit-cell.
• RVE_mesher: It uses Gmsh as a 2-d and 3-d finite element mesh generator with built-in pre processing capabilities.
• RVE_solver: It configures the necessary input files for running Alya multiphysics.

RVE_gen main features:

• Only .npz files are supported.

RVE_mesher main features (Gmsh):

• 3-d meshes with linear hexahedron elements.
• Generation of the full Periodic Boundary Conditions (PBCs) based on master-slave nodes (Garoz et al. 2019).
• Coordinates correction at boundary nodes used for PBCs.

RVE_solver main features (Alya multiphysics):

• Sequential (ASCII) format or parallel I/O (MPIO).
• Option for parallel mesh partitioning.
• Option for iterative solvers for unsymmetric matrices.

Boundary Conditions

The RVEtool has the capability to apply different types of boundary conditions:

• Linear BCs: this method uses the prescription of the deformation gradient as (F-I).
• Periodic BCs: this method uses displacement fluctuations and prescribes the deformation gradient as (F-I).
• Dirichlet with PBCs: this method is equivalent but requires a specific constraint of faces, edges and nodes to represent a loading case scenario.

Pre-requisites

Step 1: Install Python3.0

• Download Python.
• After its installation, open Terminal (macOS) or Command prompt (Windows) and go to the root of the folder and type the following command:

python -m pip install -r requirements.txt

Step 2: Install Gmsh

• Download Gmsh software.
• Double-click the downloaded file and follow the installation wizard to finish the installation.
• Add this in your PATH:

export PATH=`gmsh_path:$PATH

Step 3: Update submodules RVEtool uses a specific RVE generator by University of Girona, not available as opensource. Source code can be shared with permission from the owner. Submodules are updated with the following command:

git submodule update --init --recursive

General usage

The repository contains a main file named as RVEtool.py which loads a YAML file containing all the user inputs necessary for the generation, meshing and resolution of the micromechanical model. To command to run the RVEtool is:

python3 RVEtool.py --exp-file=/examples/job_name.yaml

Output models

The RVE model generated here referred to as jobName is stored in the output_path folder. This folder is generated automatically if no exists. The user can define the number of load case scenarios for the RVE jobName following the material system (1-2-3) or the global system (x-y-z). The load cases available for 2D and 3D are the following:

3D models:

• Longitudinal tension (11 component)
• Transverse tension (22 componenent)
• In-plane shear (12 component)
• Out-of-plane shear (23 compomnent)

An example of the resulting directory (3D model, four load cases) for the output folder is the following:

.
rvetool\
      outputs\
            jobName\
               ├──  gen\ is the folder containing the CAD file and info of the RVE generated. 
               ├──  msh\ is the folder containing the mesh files
   │     │     │     ├── jobName.dims.dat 
   │     │     │     ├── jobName.mat.dat
   │     │     │     ├── jobName.fie.dat
   │     │     │     ├── jobName.geo.dat
   │     │     │     ├── jobName.set.dat
   │     │     │     ├── jobName.fix.dat
   │     │     │     ├── jobName.per.dat
   │     │     │     └── ...             
   │     │     ├── jobName-11\ is the longitudinal tension case
   │     │     │     ├── jobName-11.dat
   │     │     │     ├── jobName-11.ker.dat
   │     │     │     ├── jobName-11.dom.dat
   │     │     │     ├── jobName-11.sld.dat
   │     │     │     └── jobName-11.post.alyadat 
   │     │     ├── jobName-22\ is the transverse tension case
   │     │     │     ├── jobName-22.dat
   │     │     │     ├── jobName-22.ker.dat
   │     │     │     ├── jobName-22.dom.dat
   │     │     │     ├── jobName-22.sld.dat
   │     │     │     └── jobName-22.post.alyadat 
   │     │     ├── jobName-12\ is the in-plane shear case
   │     │     │     ├── jobName-12.dat
   │     │     │     ├── jobName-12.ker.dat
   │     │     │     ├── jobName-12.dom.dat
   │     │     │     ├── jobName-12.sld.dat
   │     │     │     └── jobName-12.post.alyadat 
   │     │     └── jobName-23\ is the out-of-plane shear case
   │     │           ├── jobName-23.dat
   │     │           ├── jobName-23.ker.dat
   │     │           ├── jobName-23.dom.dat
   │     │           ├── jobName-23.sld.dat
   │     │           └── jobName-23.post.alyadat 
   │     └── ...
   └── README.md The main readme\

Full framework availability

This repository makes uses of other tools which are not incluced because they are subjected to different Licences agreement:

• RVE generator for UD materials including the presence of defects by University of Girona.
• gmsh2alya converter
• Alya executable file.

For any questions, please contact to Gerard Guillamet ([email protected])