Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors

Z Yang and X Li and W Gao, SURFACES AND INTERFACES, 42, 103442 (2023).

DOI: 10.1016/j.surfin.2023.103442

A wide range of surface properties of interest are closely correlated to the surface energy of metallic materials. High-entropy-alloys (HEAs) are known for their novel mechanical and physical properties, while their inherent surface complexity hinders the quantitative description of the structure-property relationship. In this work, we utilize the surface electronic descriptor Жsurface, which is based on the period number, group number, valence electron number and electronegativity of surface atoms, to point-to-point describe the non-local surface environment of complex HEA surfaces with different geometries. We find that surface energy is strongly correlated with the atoms in the HEA single surface layer, while the bulk phase atoms of HEAs slightly affect the linear relationship only when the bulk phase is in the low entropy state, and different geometries mainly lead to the overall shift of surface energy distribution. This model quantitatively correlates surface energy with the intrinsic properties of IrRuRhPdPt, NbMoTaTi and NbMoTaTiV HEAs, and could be helpful to fine-tune the surface energy in materials design. Moreover, our model allows rapid screening of potentially interesting materials through a large phase space of HEA surfaces, owing to that all the parameters are easily accessible from the periodic table of elements.

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