A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Hong Ding*, Shenyan Huang, Gautam Ghosh, Peter K. Liaw, Mark Asta

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively.

Original languageEnglish (US)
Pages (from-to)732-735
Number of pages4
JournalScripta Materialia
Volume67
Issue number7-8
DOIs
StatePublished - Oct 1 2012

Keywords

  • Density functional theory
  • Ferritic alloys
  • Harmonic transition state theory
  • Impurity diffusion

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys

Fingerprint Dive into the research topics of 'A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe'. Together they form a unique fingerprint.

Cite this