Quantum aspects of hydrogen motion in niobium at high temperatures

  • von Sydow B
  • Wahnström G
  • Li Y
  • 2

    Readers

    Mendeley users who have this article in their library.
  • 1

    Citations

    Citations of this article.

Abstract

The quantum aspects of H motion in Nb are elucidated using the path integral simulation technique. We argue that the most important effect around 500 K can be viewed as a temperature and isotope dependent shift of the potential energy surface, and that treating the dynamics of H motion classically at that temperature is reasonable. The purely classical isotope effect is also determined but our molecular dynamics simulation data do not exhibit the "classical" isotope effect for the prefactor, D0∝ msu-1 2, owing to the more complicated diffusion behavior at high temperatures. © 1995.

Author-supplied keywords

  • Classical isotope effect
  • Hydrogen in niobium
  • Molecular dynamics simulation
  • Path integral simulation
  • Quantum aspects

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Björn von Sydow

  • Göran Wahnström

  • Yinggang Li

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free