Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers |
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Authors: | R.C. Pasianot,R.A. Pé rez,V.P. Ramunni,M. Weissmann |
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Affiliation: | a Departamento de Materiales, CAC-CNEA, Avda. Gral. Paz 1499, 1650 San Martín, Argentina b CONICET, Avda. Rivadavia 1917, 1033 Buenos Aires, Argentina c Instituto Sábato, UNSAM/CNEA, Avda. Gral. Paz 1499, 1650 San Martín, Argentina d Instituto de Ciencias, UNGS, J.M. Gutiérrez 1150, 1613 Los Polvorines, Argentina e Departamento de Física, CAC-CNEA, Avda. Gral. Paz 1499, 1650 San Martín, Argentina |
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Abstract: | Using density functional theory calculations together with the Monomer method for the search of saddle points (combined for the first time with an ab initio algorithm), we obtain the vacancy formation energies and the migration barriers for α-Zr self-diffusion and for the diffusion of interstitial impurities, including the ultra-fast diffuser Fe. Good agreement with measured diffusion coefficients is obtained, as a much lower energy barrier for the ultra-fast diffuser is found. We also suggest a possible mechanism for the increase in self-diffusion due to the Fe impurity, always present in the experimental samples. |
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Keywords: | 66.10.cg 66.30.&minus h 66.30.&minus J 82.20.Wt |
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