Atomistic modeling of impurity diffusion in the grain boundary of Σ3(112) in BCC iron

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Abstract

The article presents an atomistic DFT analysis of the diffusion of chromium, nickel, and copper impurity atoms in bcc iron both in the bulk and along the Σ3(112) grain boundary. The contributions of the vacancy and interstitial mechanisms of impurity atom transfer are investigated, and the directions of preferential diffusion are determined. The temperature dependences of the diffusion coefficients are calculated taking into account the presence of the magnetic moment of the solution atoms, as well as the temperature dependence of the magnetization. The temperature dependences of the diffusion coefficients of nonmagnetic chromium and copper impurities in the bulk and along the Σ3(112) grain boundary are similar to the corresponding dependences for the self-diffusion of iron atoms. The dependences of the diffusion coefficients of nickel atoms are characterized by a stronger anisotropy of transfer along the grain boundary in comparison with the considered nonmagnetic impurities.

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About the authors

A. I. Kochaev

Ulyanovsk State University

Author for correspondence.
Email: a.kochaev@gmail.com
Russian Federation, Ulyanovsk, 432017

P. E. L’vov

Ulyanovsk State University

Email: a.kochaev@gmail.com
Russian Federation, Ulyanovsk, 432017

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2. Fig. 1. Atomistic models of adjacent crystallites forming the S3(112) GZ: a is the basic model cell; b is the model computational domain obtained by translating the model cell in the x and y directions; c are atoms in the GZ plane forming the DCS.

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3. Fig. 2. Energetically optimal positions of Cr, Ni, and Cu impurity atoms (orange balls) in the plane of the S3(112) GC: a — in the region of the vacancy defect; b — in the interstitial position.

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4. 3. Schematic representation of individual jumps of impurity atoms, causing: a — vacancy type of diffusion in the y-direction; b — vacancy type of diffusion in the x-direction; c — interstitial type of diffusion in the y-direction; d — interstitial type of diffusion in the x-direction.

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5. 4. Dependences of the diffusion coefficients of D intrinsic (Fe) and impurity atoms (Cr, Ni, and Cu) on the return temperature of 1/T in BCC iron. Diffusion is carried out by means of a vacancy mechanism in the volume of the material, in the plane of the S3(112) GZ in the y-direction and in the z-direction from the S3(112) GZ to the volume.

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