Solute diffusion in metals: larger atoms can move faster

A Janotti, M Krcmar, CL Fu, Roger Reed

Research output: Contribution to journalArticle

145 Citations (Scopus)


First-principles calculations for the diffusion of transition metal solutes in nickel challenge the commonly accepted description of solute diffusion rates in metals. The traditional view is that larger atoms move slower than smaller atoms. Our calculation shows the opposite: larger atoms, in fact, can move much faster than smaller atoms. Conventional mechanisms involving the effect of misfit strain or the solute-vacancy binding interactions cannot explain this counterintuitive diffusion trend. Instead, the origin of this behavior stems from the bonding characteristics of the d electrons of solute atoms, suggesting that a similar diffusion trend also occurs in other types of host lattices.
Original languageEnglish
Pages (from-to)085901
Number of pages1
JournalPhysical Review Letters
Issue number8
Publication statusPublished - 1 Feb 2004


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