BibTeX
CSL-JSON
MLA
Harvard
Thermodynamics of hydrogen vacancies in MgH2 from first-principles
calculations and grand-canonical statistical mechanics
release_te2gadsjdveehimb5tnosujf5a
by
R. Grau-Crespo,
K. C. Smith,
T. S. Fisher,
N. H. de Leeuw,
U. V.
Waghmare
Released
as a article
.
2009
Abstract
Ab initio calculations and statistical mechanics are combined to elucidate
the thermodynamics of H vacancies in MgH2. A general method based on a
grand-canonical ensemble of defect configurations is introduced to model the
exchange of hydrogen between crystalline MgH2 and gas-phase H2. We find that,
at temperatures and hydrogen partial pressures of practical interest, MgH2 is
capable of accommodating only very small concentrations of hydrogen vacancies,
which consist mainly of isolated defects rather than vacancy clusters, contrary
to what is expected from a simple energetic analysis.
In text/plain format
Archived Files and Locations
application/pdf
476.2 kB
file_f55jeppubzazfgoj5t7gkjdq7y
|
arxiv.org (repository) web.archive.org (webarchive) |
Read Archived PDF
Preserved and Accessible
arXiv
0910.4331v1
Work Entity
access all versions, variants, and formats of this works (eg, pre-prints)
access all versions, variants, and formats of this works (eg, pre-prints)
Cite This
Lookup Links