This repository is dedicated to NiTi Shape Memory Alloys (SMAs) and offers comprehensive tools and models for researchers and engineers. Key features include:
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Functionality for Parameter Calculation: Enables the computation of
$\lambda_1$ ,$\lambda_2$ , and$\lambda_3$ parameters in NiTi SMAs. - Compositional Feature Analysis: Tools to calculate various compositional features (e.g., jarvis_avg_first_ion_en_divi_voro_coord, jarvis_dev_mol_vol, hea_Delta).
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Transformation Prediction Model: An innovative model to estimate
$\lambda_2$ values and predict the type of phase transformation (B2 to B19 or B19') in NiTi SMAs, based exclusively on their composition. - Extensive Dataset: Includes lattice parameter, thermodynamic response, and a range of other relevant features for NiTi SMAs, accessible in data.csv
To utilize the sample code effectively, the following are required:
Explore the sample codes provided in main.ipynb to get started with the application of the model and tools.
If this code or the accompanying dataset proves beneficial for your research or work, please cite our original paper. Acknowledging this source helps promote further research in this field and recognizes the efforts invested in this repository.
S. Hossein Zadeh, C. Cakirhan, D. Khatamsaz, J. Broucek, T.D. Brown, X. Qian, I. Karaman, R. Arroyave, Data-driven study of composition-dependent phase compatibility in NiTi shape memory alloys, Mater. Des. 244 (2024) 113096. https://doi.org/10.1016/j.matdes.2024.113096.