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Title: First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates

Abstract

Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.

Authors:
;  [1]; ;  [2];  [1]
  1. Hunan University, School of Physics and Electronics (China)
  2. Hunan University, College of Materials Science and Engineering (China)
Publication Date:
OSTI Identifier:
22763245
Resource Type:
Journal Article
Journal Name:
Plasma Physics Reports
Additional Journal Information:
Journal Volume: 44; Journal Issue: 7; Other Information: Copyright (c) 2018 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-780X
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FCC LATTICES; LITHIUM; MOLYBDENUM; THERMONUCLEAR DEVICES; TUNGSTEN; VACANCIES; WETTABILITY

Citation Formats

Yi, S., Li, G., Liu, Z., Hu, W., and Deng, H., E-mail: hqdeng@hnu.edu.cn. First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates. United States: N. p., 2018. Web. doi:10.1134/S1063780X18070097.
Yi, S., Li, G., Liu, Z., Hu, W., & Deng, H., E-mail: hqdeng@hnu.edu.cn. First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates. United States. doi:10.1134/S1063780X18070097.
Yi, S., Li, G., Liu, Z., Hu, W., and Deng, H., E-mail: hqdeng@hnu.edu.cn. Sun . "First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates". United States. doi:10.1134/S1063780X18070097.
@article{osti_22763245,
title = {First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates},
author = {Yi, S. and Li, G. and Liu, Z. and Hu, W. and Deng, H., E-mail: hqdeng@hnu.edu.cn},
abstractNote = {Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.},
doi = {10.1134/S1063780X18070097},
journal = {Plasma Physics Reports},
issn = {1063-780X},
number = 7,
volume = 44,
place = {United States},
year = {2018},
month = {7}
}