Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten

LF Wang and XL Shu and GH Lu and F Gao, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 435401 (2017).

DOI: 10.1088/1361-648X/aa86bd

An embedded-atom method potential has been developed for modeling hydrogen in body-centered-cubic (bcc) tungsten by fitting to an extensive database of density functional theory (DFT) calculations. Comprehensive evaluations of the new potential are conducted by comparing various hydrogen properties with DFT calculations and available experimental data, as well as all the other tungsten-hydrogen potentials. The new potential accurately reproduces the point defect properties of hydrogen, the interaction among hydrogen atoms, the interplay between hydrogen and a monovacancy, and the thermal diffusion of hydrogen in tungsten. The successful validation of the new potential confirms its good reliability and transferability, which enables large- scale atomistic simulations of tungsten-hydrogen system. The new potential is afterward employed to investigate the interplay between hydrogen and other defects, including 1 1 1 self-interstitial atoms (SIAs) and vacancy clusters in tungsten. It is found that both the 1 1 1 SIAs and the vacancy clusters exhibit considerable attraction for hydrogen. Hydrogen solution and diffusion in strained tungsten are also studied using the present potential, which demonstrates that tensile (compressive) stress facilitates (impedes) hydrogen solution, and isotropic tensile (compressive) stress impedes (facilitates) hydrogen diffusion while anisotropic tensile (compressive) stress facilitates (impedes) hydrogen diffusion.

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