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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
Identifiers
URN: urn:nbn:se:kth:diva-19093DOI: 10.1103/PhysRevB.80.224104ISI: 000273228500034Scopus ID: 2-s2.0-77954698659OAI: oai:DiVA.org:kth-19093DiVA: diva2:337140
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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