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Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations
Sandia National Laboratories, Albuquerque, NM, USA .
Royal Institute of Technology, Stockholm, Sweden .
University of Bayreuth, Germany .
Sandia National Laboratories, Albuquerque, NM, USA.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 22, 224104- p.Article 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
American Physical Society , 2009. Vol. 80, no 22, 224104- p.
Keyword [en]
ab initio calculations; molecular dynamics method; molybdenum; self-diffusion; vacancies (crystal)
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86289DOI: 10.1103/PhysRevB.80.224104ISI: 000273228500034OAI: diva2:576383
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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