Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations
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
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.
ab initio calculations; molecular dynamics method; molybdenum; self-diffusion; vacancies (crystal)
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-86289DOI: 10.1103/PhysRevB.80.224104ISI: 000273228500034OAI: oai:DiVA.org:liu-86289DiVA: diva2:576383