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Related Concept Videos

Hydrogen Bonds00:26

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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
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Updated: Feb 24, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten.

Li-Fang Wang1,2, Xiaolin Shu1, Guang-Hong Lu1

  • 1Department of Physics, Beihang University, Beijing 100191, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 18, 2017
PubMed
Summary

A new embedded-atom method potential accurately models hydrogen in tungsten, predicting defect interactions and diffusion. This reliable potential enables large-scale simulations of tungsten-hydrogen systems under various conditions.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Nuclear Engineering

Background:

  • Understanding hydrogen behavior in tungsten is critical for fusion energy applications.
  • Accurate modeling of hydrogen-tungsten interactions requires reliable interatomic potentials.

Purpose of the Study:

  • Develop and validate a new embedded-atom method (EAM) potential for hydrogen in body-centered-cubic (bcc) tungsten.
  • Investigate hydrogen interactions with defects and its diffusion under stress in tungsten.

Main Methods:

  • Fitted an EAM potential using an extensive database of density functional theory (DFT) calculations.
  • Validated the potential against DFT data, experimental results, and existing tungsten-hydrogen potentials.
  • Employed the validated potential for large-scale atomistic simulations.

Main Results:

  • The new EAM potential accurately reproduces hydrogen point defect properties, interactions, and thermal diffusion in tungsten.
  • Demonstrated significant attraction between hydrogen and [111] self-interstitial atoms (SIAs) and vacancy clusters.
  • Revealed that tensile stress facilitates hydrogen solution, while stress influences diffusion anisotropically.

Conclusions:

  • The developed EAM potential is reliable and transferable for simulating tungsten-hydrogen systems.
  • Hydrogen exhibits complex interactions with defects and its diffusion is sensitive to applied stress.
  • Findings provide crucial insights for materials design in hydrogen-rich environments.