Data for "Insight into Ideal Shear Strength of Ni-based Dilute Alloys using First-Principles Calculations and Correlational Analysis"

Summary: This dataset contains inputs, outputs, and analysis needed to replicate the results discussed in a published article. First-principles results were obtained through VASP and an external optimizer while the crystal plasticity finite element calculations were carried out by Abaqus and an existing subroutine. See the manuscript for more details. Folders: NiX_data-summary ("analysis" archive): a summary of the output of the DFT calculations, including plaintext and numpy binary versions of the elastic constants and ideal shear stresses. NiX_analysis ("analysis" archive): the data analysis scripts needed to reproduce correlation results (a separate calculation in Matlab) and plot figures. NiX_data-detailed ("data" archive): input files for three pre-strain conditions (0.00, 0.15, and 0.30) and all alloying elements, with common files being separated to a top-level folder of their own to limit repetition. Article: Published: 10.1016/j.commatsci.2022.111564 @article{shimanek2022NiX, title = {Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis}, journal = {Computational Materials Science}, volume = {212}, pages = {111564}, year = {2022}, issn = {0927-0256}, doi = {https://doi.org/10.1016/j.commatsci.2022.111564}, author = {John D. Shimanek and Shun-Li Shang and Allison M. Beese and Zi-Kui Liu}} Preprint: 10.48550/arXiv.2108.0641