MAB phases: high-throughput ab initio screening of phase stability and elastic properties

Context

The data coresponds to the publication:

Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations; by Nikola Koutná, Lars Hultman, Paul H. Mayrhofer, Davide G. Sangiovanni;

accessible at https://doi.org/10.1016/j.matdes.2024.112959

Data

The zip file contains a pdf of the publication and the supplementary file; relaxed structures (VASP POSCAR format, computational parameters are described in the Methods), the calculated energies and volumes, raw elastic constants, the projected density of states, and phonon spectra of the low-energy systems for each combination of M and A elements.

Licenses

The data is licensed under CC-BY, the code is licensed under MIT.

背景说明
本数据集关联的已发表学术论文为：《基于高通量从头算（high-throughput ab initio calculations）的MAB相（MAB phases）相稳定性与力学性能趋势研究》，作者为Nikola Koutná、Lars Hultman、Paul H. Mayrhofer及Davide G. Sangiovanni；论文可通过以下链接获取：https://doi.org/10.1016/j.matdes.2024.112959

数据集内容
本压缩包包含该论文的PDF文件与补充材料，涵盖针对每一组M与A元素组合的低能体系的以下数据：弛豫结构（采用VASP POSCAR格式，计算参数详见研究方法章节）、计算所得的能量与体积、原始弹性常数、投影态密度（projected density of states）以及声子谱（phonon spectra）。

授权许可
本数据集采用CC-BY（知识共享署名许可协议），相关代码采用MIT（麻省理工学院开源许可协议）。