Multiscale computational modeling of the microstructural evolution and plasticity ...
| Full text | |
| Author(s): |
Total Authors: 4
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| Affiliation: | [1] Univ Lyon, INSA Lyon, Lab MATEIS, CNRS, UMR 5510, F-69621 Villeurbanne - France
[2] Univ Sao Paulo, Escola Politecn, Dept Engn Met & Mat, BR-05508030 Sao Paulo - Brazil
[3] Ecole Natl Super Chim Lille, UMET, CNRS, UMR 8207, F-59655 Villeneuve Dascq - France
[4] EDF, F-77250 Moret Sur Loing - France
Total Affiliations: 4
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| Document type: | Journal article |
| Source: | JOURNAL OF PHYSICS-CONDENSED MATTER; v. 25, n. 2 JAN 16 2013. |
| Web of Science Citations: | 21 |
| Abstract | |
Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 +/- 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature. (AU) | |
| FAPESP's process: | 11/19564-6 - Computer simulations of the microstructural evolution of Fe-Ni-C alloys |
| Grantee: | Roberto Gomes de Aguiar Veiga |
| Support type: | Scholarships in Brazil - Post-Doctorate |