DFT for Surface Segregation of Disordered FCC CuPdPt Alloys
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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.
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Wiley创建时间：
2024-01-25
