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First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel

: Stefano, D. di; Mrovec, M.; Elsässer, C.

Preprint urn:nbn:de:0011-n-3976758 (558 KByte PDF)
MD5 Fingerprint: 9db4a91513af2caa9b19280e57d1a945
Created on: 17.6.2016

Physical Review. B 92 (2015), No.22, Art.224301
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
European Commission EC
FP7-NMP; 263335; MultiHy
Journal Article, Electronic Publication
Fraunhofer IWM ()
atomic hydrogen and isotopes; proton diffusion; ab initio calculations

The diffusion coefficients of interstitial hydrogen in bulk Fe and Ni crystals have been calculated over a wide range of temperatures employing first-principles methods based on density functional theory. Quantum mechanical effects have been included by means of the semiclassical transition state theory and the small-polaron model of Flynn and Stoneham. Our results show that to include such effects is crucial for a quantitative simulation ofHdiffusion in bcc Fe even at room temperature,while in the case of fcc Ni this is less important. The comparison with other theoretical approaches as well as with experimental studies emphasizes the main advantages of the present approach: it is quantitatively accurate and computationally efficient.