Hostname: page-component-586b7cd67f-gb8f7 Total loading time: 0 Render date: 2024-11-26T10:16:27.046Z Has data issue: false hasContentIssue false
  • English
  • Français

The Energetics of Hydrogen-Vacancy Clusters in BCC Iron

Published online by Cambridge University Press:  22 August 2011

Erin Hayward  and
Chaitanya S. Deo
Erin Hayward
Affiliation:
Georgia Institute of Technology, Atlanta, GA 30332, U.S.A.
Chaitanya S. Deo
Affiliation:
Georgia Institute of Technology, Atlanta, GA 30332, U.S.A.
Get access

Abstract

We present a general method for investigating the energetics of small impurity-vacancy clusters in crystalline materials. We use a combination of molecular dynamics and Monte Carlo methods to locate low energy configurations of the bubbles, from which the binding energies of various point defects can be determined. This method is applied to case of hydrogen bubbles in alpha-iron. Clusters with ratios of up to 10 hydrogen atoms to a vacancy are studied. We find that hydrogen does help to stabilize voids in alpha-iron, but that hydrogen is quite weakly bound to these voids. Ratios of up to approximately 4 can be supported at low temperatures.

Keywords

HFenuclear materials
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1363: Symposium RR – Fundamental Science of Defects and Microstructure in Advanced Materials for Energy , 2011 , mrss11-1363-rr12-04
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Ackland, G.J., Mendelev, M.I., Srolovitz, D.J., Han, S., and Barashev, A.V., J. Phys.: Cond. Matter, 16:2629–2642, (2004).Google Scholar
2. Ramasubramaniam, A., Itakura, M., and Carter, E.A., Physical Review B, 79, 174101 (2009).Google Scholar
3. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., and Teller, E., The Journal of Chemical Physics, 21(6):1087 (1953).Google Scholar
4. Plimpton, S.J., J Comp Phys, 117, 1–19 (1995). http://lammps.sandia.gov.Google Scholar
5. Tateyama, Y. and Ohno, T., Physical Review B 67(17):174105 (2003).Google Scholar
6. Besenbacher, F. et al. , Journal of Applied Physics, 61:1788 (1987).Google Scholar