Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study

wim — Mon, 17 Feb 2014 10:49:44 +0000

A. Bakaev, D. Terentyev, G. Bonny, T.P.C. Klaver, P. Olsson, D. Van Neck

Journal of Nuclear Materials

444 (1-3), 237-246

2014

Abstract

Basic properties of minor alloying elements, namely Mo, W, Nb, Ta, V, Mn, Si entering the conventional and reduced-activation structural Fe-(9-12)Cr steels have been analyzed using ab initio calculations. The electronic structure calculations were applied to study the interaction of minor alloying elements with a number of important and well defined lattice structures, such as point defects, the 1/2 screw dislocation core, high angle symmetric grain boundaries and free surfaces. The studied elements were classified according to their similarities and discrepancies regarding the interaction with the above mentioned defects. The refractory alloying elements are found to follow the same trend whereas Mn and Si exhibit peculiar behavior with respect to the interaction with both point and extended lattice defects. The obtained results are discussed and compared with previously published ab initio and available experimental data.

DOI

http://dx.doi.org/10.1016/j.jnucmat.2013.09.053

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14_j_nucl_mat_444(2014)237_Bakaev.pdf

Interaction of minor alloying elements with lattice defects in ferritic high-Cr steels: ab initio study

alex — Tue, 19 Aug 2014 12:24:30 +0000

A. Bakaev, D. Terentyev, P. Olsson, X. He

ISBN/ISSN:

Poster

Conference / event / venue

16th International Conference On Fusion Reactor Materials

Beijing, China

Sunday, 20 October, 2013 to Saturday, 26 October, 2013

Center for Molecular Modeling - P. Olsson

Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study

Abstract

DOI

Private attachment

Interaction of minor alloying elements with lattice defects in ferritic high-Cr steels: ab initio study

Conference / event / venue