Surface lattice Green's functions for high-entropy alloys

WG Nohring and J Griesser and P Dondl and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 015007 (2022).

DOI: 10.1088/1361-651X/ac3ca2

We study the surface elastic response of pure Ni, the random alloy FeNiCr and an average FeNiCr alloy in terms of the surface lattice Green's function. We propose a scheme for computing per-site Green's function and study their per-site variations. The average FeNiCr alloys accurately reproduces the mean Green's function of the full random alloy. Variation around this mean is largest near the edge of the surface Brillouin-zone and decays as q (-2) with wavevector q towards the Gamma-point. We also present expressions for the continuum surface Green's function of anisotropic solids of finite and infinite thickness and show that the atomistic Green's function approaches continuum near the Gamma-point. Our results are a first step towards efficient contact calculations and Peierls-Nabarro type models for dislocations in high- entropy alloys.

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