TY - JOUR

T1 - Light-element diffusion in Mg using first-principles calculations

T2 - Anisotropy and elastodiffusion

AU - Agarwal, Ravi

AU - Trinkle, Dallas R.

PY - 2016/8/12

Y1 - 2016/8/12

N2 - The light-elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining their stable interstitial sites and the interpenetrating network formed by these sites. We use density functional theory (DFT) to calculate the site energies, migration barriers, and attempt frequencies for these networks to inform our analytical model for bulk diffusion. Due to the nature of the networks, O diffuses isotropically, while B, C, and N diffuse anisotropically. We compute the elastodiffusion tensor which quantifies changes in diffusivity due to small strains that perturb the diffusion network geometry and the migration barriers. The DFT-computed elastic dipole tensor which quantifies the change in site energies and migration barriers due to small strains is used as an input to determine the elastodiffusion tensor. We employ the elastodiffusion tensor to determine the effect of thermal strains on interstitial diffusion and find that B, C, and N diffusivity increases on crystal expansion, while O diffusivity decreases. From the elastodiffusion and compliance tensors we calculate the activation volume of diffusion and find that it is positive and anisotropic for B, C, and N diffusion, whereas it is negative and isotropic for O diffusion.

AB - The light-elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining their stable interstitial sites and the interpenetrating network formed by these sites. We use density functional theory (DFT) to calculate the site energies, migration barriers, and attempt frequencies for these networks to inform our analytical model for bulk diffusion. Due to the nature of the networks, O diffuses isotropically, while B, C, and N diffuse anisotropically. We compute the elastodiffusion tensor which quantifies changes in diffusivity due to small strains that perturb the diffusion network geometry and the migration barriers. The DFT-computed elastic dipole tensor which quantifies the change in site energies and migration barriers due to small strains is used as an input to determine the elastodiffusion tensor. We employ the elastodiffusion tensor to determine the effect of thermal strains on interstitial diffusion and find that B, C, and N diffusivity increases on crystal expansion, while O diffusivity decreases. From the elastodiffusion and compliance tensors we calculate the activation volume of diffusion and find that it is positive and anisotropic for B, C, and N diffusion, whereas it is negative and isotropic for O diffusion.

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U2 - 10.1103/PhysRevB.94.054106

DO - 10.1103/PhysRevB.94.054106

M3 - Article

AN - SCOPUS:84985905345

VL - 94

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 5

M1 - 054106

ER -