A general approach to qualitatively and graphically characterize the diffuse behavior of interstitial nonmetallic atoms in multi-principal element alloys based on site preference

Abstract

It is urgent to establish a series of reasonable and general approaches to qualitatively and graphically characterize the four core effects of multi-principal element alloys (MPEAs) based on the inherent site preference. In this contribution, a qualitatively and graphically characterizing approach to the diffusion behavior of interstitial nonmetallic atoms diffusing along the neighboring octahedra in MPEAs was explored intensively. For this purpose, the C atom diffusing along the neighboring octahedra in FCC_CoNiV MPEA with (V_1.0000)_1a(Co_0.4445Ni_0.4444V_0.1111)_3c, a constant ordered occupying configuration predicted in our previous paper, was demonstrated in detail. Six distinct diffusion paths along [110], [101], and [011] directions on XY, XZ, and YZ planes of FCC_CoNiV MPEA with forward and backward diffusion directions were explored one by one, respectively. The diffusion energy barrier, diffusion coefficient, diffusion constant, and activation energy were derived by employing first-principles calculations based on density functional theory alongside the Climbing Image Nudged Elastic Band method. Unlike diffusing behavior in pure metallic elements, the non-periodic diffusion energy barrier waves are revealed for the real FCC_CoNiV MPEA structure. The significant variations in the diffusion energy barriers are influenced by the atomic environment, particularly the interaction between V and C atoms, which enhances the localization of electrons and increases the overall diffusion energy barrier. The energy barriers show similar trends along six paths, but significant variations occur across different octahedral sites.

Keywords

computational materials science / interstitial atom diffusing behaviors / multi-principal element alloys (MPEAs) / non-cyclical diffusion energy barrier waves / site preference

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