DFT for Surface Segregation of Disordered FCC CuPdPt Alloys
收藏WILEY2024-01-13 更新2026-04-17 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.10501344
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资源简介：
Data are split into train (<=35-atom slabs) and test (60-atom slabs) folders. Each folder contains a VASP calculation without the POTCAR. The slabs used are disordered AgAuCu, AuCuPd, or CuPdPt fcc alloys with a lattice constant set randomly between the largest and smallest experimental lattice constants of the constituent elements. The PBEsol functional is used with D3 dispersion corrections.
提供机构：
Carnegie Mellon University
创建时间：
2024-01-13
