Coupled effects of equi-biaxial residual stress and temperature on nanoindentation-induced phase transformations in monocrystalline silicon

Description

The code file contains five files: ST12.data, R8.data, bc8.data, SOAP.py, and recognition.py. The three .data files are employed in SOAP.py to compute the SOAP features of three standard crystal phases, and the output CSV files are used in recognition.py for crystal phase classification. The data file provides the original data for all curves presented in the manuscript. The model file contains a ZIP archive. The extracted XYZ files are the identification results of crystal phases, which match the results in the manuscript figures.

Steps to reproduce

First, export the simulated dump file using the "Export file" function in OVITO. Select the output format as "LAMMPS Dump File", and rename the output file with a .data suffix to match the subsequent phase recognition process. Next, run SOAP.py to calculate the SOAP feature values of the three crystalline phases (ST12, R8, and bc8). This script will generate a CSV file containing the first 24 SOAP feature values of the three standard crystalline phases. Then, run recognition.py to identify the crystalline phases in the .data file exported from the dump file. Note: The specific file paths for reading input data must be manually configured in both Python scripts according to your local directory structure. The Python scripts require standard scientific Python packages and SOAP tooling (e.g., ASE and DScribe). Please install dependencies according to your local environment.

Institutions

• Jiangsu University

  Jiangsu, Zhenjiang

Categories

Licence