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.2108.06412

数据集概述：

本数据集包含复现已发表论文中所述结果所需的输入文件、输出结果与分析脚本。第一性原理计算结果通过VASP与外部优化器获得，而晶体塑性有限元计算则借助Abaqus及现有子程序完成。更多细节请参阅手稿原文。

数据集文件夹结构：

NiX_data-summary（「analysis」归档文件）：包含密度泛函理论（Density Functional Theory）计算结果的汇总文件，涵盖弹性常数与理想切应力的明文格式及NumPy二进制格式文件。
NiX_analysis（「analysis」归档文件）：包含复现关联分析结果（需通过MATLAB单独运行的计算）及绘制图表所需的数据分析脚本。
NiX_data-detailed（「data」归档文件）：包含三种预应变条件（0.00、0.15与0.30）及所有合金元素对应的输入文件，为避免重复，公共文件单独存放于顶层独立文件夹中。

论文信息：

正式发表：10.1016/j.commatsci.2022.111564

@article{shimanek2022NiX, 标题 = {基于第一性原理计算与关联分析的镍基稀合金理想切应力研究}, 期刊 = {Computational Materials Science}, 卷号 = {212}, 页码 = {111564}, 发表年份 = {2022}, ISSN = {0927-0256}, DOI = {https://doi.org/10.1016/j.commatsci.2022.111564}, 作者 = {John D. Shimanek、Shun-Li Shang、Allison M. Beese、Zi-Kui Liu}}

预印本：10.48550/arXiv.2108.06412