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Hydrogen retention and diffusion in tungsten beryllide.

A Allouche1, N Fernandez, Y Ferro

  • 1Physique des Interactions Ioniques et Moléculaires, CNRS and Aix-Marseille Université (UMR7345), Campus Scientifique de Saint Jérôme, 13397 Marseille Cedex 20, France.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|July 15, 2014
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Summary
This summary is machine-generated.

This study investigates atomic hydrogen interaction with tungsten beryllide (Be12W) using first-principles calculations. It reveals insights into hydrogen retention and diffusion in this alloy, crucial for materials science applications.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Surface Science

Background:

  • Beryllide compounds offer enhanced oxidation resistance while retaining beryllium's properties.
  • Limited data exists on atomic hydrogen interaction with beryllium-tungsten alloys.
  • Beryllium-tungsten compounds have been experimentally observed.

Purpose of the Study:

  • To investigate atomic hydrogen interaction with tungsten beryllide (Be12W) using first-principles calculations.
  • To understand the formation and reactivity of vacancies under hydrogen exposure.
  • To determine hydrogen retention and diffusion characteristics in Be12W.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Modeling of tungsten beryllide (Be12W) as a representative alloy.
  • Analysis of atomic vacancy formation and reactivity from 0 to 500 K.

Main Results:

  • Calculations provide insights into atomic hydrogen behavior in Be12W.
  • Vacancy formation and reactivity under hydrogen exposure were investigated.
  • Hydrogen retention and diffusion in bulk and vacancy sites were quantified.

Conclusions:

  • The study provides fundamental data on hydrogen interaction with Be12W.
  • Findings contribute to understanding hydrogen behavior in metal alloys.
  • This research supports the development of advanced materials for hydrogen environments.