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2007--Derlet-P-M-Nguyen-Manh-D-Dudarev-S-L--W

Citation: P.M. Derlet, D. Nguyen-Manh, and S.L. Dudarev (2007), "Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals", Physical Review B, 76(5), 054107. DOI: 10.1103/physrevb.76.054107.
Abstract: We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. Density-functional calculations show that in all these metals the axially symmetric ⟨111⟩ self-interstitial atom configuration has the lowest formation energy. In chromium, the difference between the energies of the ⟨111⟩ and the ⟨110⟩ self-interstitial configurations is very small, making the two structures almost degenerate. Local densities of states for the atoms forming the core of crowdion configurations exhibit systematic widening of the “local” d band and an upward shift of the antibonding peak. Using the information provided by electronic structure calculations, we derive a family of Finnis-Sinclair-type interatomic potentials for vanadium, niobium, tantalum, molybdenum, and tungsten. Using these potentials, we investigate the thermally activated migration of self-interstitial atom defects in tungsten. We rationalize the results of simulations using analytical solutions of the multistring Frenkel-Kontorova model describing nonlinear elastic interactions between a defect and phonon excitations. We find that the discreteness of the crystal lattice plays a dominant part in the picture of mobility of defects. We are also able to explain the origin of the non-Arrhenius diffusion of crowdions and to show that at elevated temperatures the diffusion coefficient varies linearly as a function of absolute temperature.

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Date Created: October 5, 2010 | Last updated: July 16, 2021