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 22Article 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
2009. Vol. 80, no 22
ab initio calculations, molecular dynamics method, molybdenum, self-diffusion, vacancies (crystal), initio molecular-dynamics, augmented-wave method, electron-gas, metals, transition, vacancies
IdentifiersURN: urn:nbn:se:kth:diva-19093DOI: 10.1103/PhysRevB.80.224104ISI: 000273228500034ScopusID: 2-s2.0-77954698659OAI: oai:DiVA.org:kth-19093DiVA: diva2:337140
QC 201005252010-08-052010-08-052011-02-01Bibliographically approved