Change search
ReferencesLink to record
Permanent link

Direct link
Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 22Article in journal (Refereed) Published
Abstract [en]

First-principles molecular-dynamics simulations based on a recently developed exchange-correlation functional show that self-diffusion in the refractory metal molybdenum is associated with strongly temperature-dependent activation energies for vacancy formation and migration. While static calculations of self-diffusion rates based on transition-state theory deviate systematically from experiments, with up to two orders of magnitude, the current results are accurate to within a mean deviation of 4 over the experimental range in temperature.

Place, publisher, year, edition, pages
2009. Vol. 80, no 22
Keyword [en]
ab initio calculations, molecular dynamics method, molybdenum, self-diffusion, vacancies (crystal), initio molecular-dynamics, augmented-wave method, electron-gas, metals, transition, vacancies
URN: urn:nbn:se:kth:diva-19093DOI: 10.1103/PhysRevB.80.224104ISI: 000273228500034ScopusID: 2-s2.0-77954698659OAI: diva2:337140
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-02-01Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Sandberg, Nils
By organisation
Reactor Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 17 hits
ReferencesLink to record
Permanent link

Direct link