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

<p><strong>Summary: </strong></p> <p>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.&nbsp; See the manuscript for more details.</p> <p><strong>Folders: </strong></p> <ul> <li>NiX_data-summary (&quot;analysis&quot; archive): a summary of the output of the DFT calculations, including plaintext and numpy binary versions of the elastic constants and ideal shear stresses.</li> <li>NiX_analysis (&quot;analysis&quot; archive): the data analysis scripts needed to reproduce correlation results (a separate calculation in Matlab) and plot figures.</li> <li>NiX_data-detailed (&quot;data&quot; 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.</li> </ul> <p><strong>Article: </strong></p> <p>Published: <a href="https://doi.org/10.1016/j.commatsci.2022.111564">10.1016/j.commatsci.2022.111564</a></p> <p>@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}}</p> <p>Preprint: <a href="https://doi.org/10.48550/arXiv.2108.06412">10.48550/arXiv.2108.06412</a></p>