| 1. |
- Bonny, G., et al.
(författare)
-
Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models : The state of the art
- 2009
-
Ingår i: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 385:2, s. 268-277
-
Tidskriftsartikel (refereegranskat)abstract
- In this work the capability of existing cohesive models to predict the thermodynamicproperties of Fe-Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe-Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansionmodel. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.
|
|
| 2. |
- Malerba, L., et al.
(författare)
-
Modelling of Radiation Damage in Fe-Cr Alloys
- 2008
-
Ingår i: EFFECTS OF RADIATION ON MATERIALS. - 9780803134218 ; , s. 159-176
-
Konferensbidrag (refereegranskat)abstract
- High-Cr ferritic/martensitic steels are being considered as structural materials for a large number of future nuclear applications, from fusion to accelerator-driven systems and GenIV reactors. Fe-Cr alloys can be used as model materials to investigate some of the mechanisms governing their microstructure evolution under irradiation and its correlation to changes in their macroscopic properties. Focusing on these alloys, we show an example of how the integration of computer simulation and theoretical models can provide keys for the interpretation of a host of relevant experimental observations. In particular we show that proper accounting for two basic features of these alloys, namely, the existence of a fairly strong attractive interaction between self-interstitials and Cr atoms and of a mixing enthalpy that changes sign from negative to positive around 8 to 10 % Cr, is a necessary and, to a certain extent, sufficient condition to rationalize and understand their behavior under irradiation. These features have been revealed by ab initio calculations, are supported by experimental evidence, and have been adequately transferred into advanced empirical interatomic potentials, which have been and are being used for the simulation of damage production, defect behavior, and phase transformation in these alloys. The results of the simulations have been and are being used to parameterize models capable of extending the description of radiation effects to scales beyond the reach of molecular dynamics. The present paper intends to highlight the most important achievements and results of this research activity.
|
|
| 3. |
- Malerba, L., et al.
(författare)
-
Modelling of radiation damage in Fe-Cr alloys
- 2007
-
Ingår i: Journal of ASTM International. - 1546-962X. ; 4:6
-
Tidskriftsartikel (refereegranskat)abstract
- High-Cr ferritic/martensitic steels are being considered as structural materials for a large number of future nuclear applications, from fusion to accelerator-driven systems and GenIV reactors. Fe-Cr alloys can be used as model materials to investigate some of the mechanisms governing their microstructure evolution under irradiation and its correlation to changes in their macroscopic properties. Focusing on these alloys, we show an example of how the integration of computer simulation and theoretical models can provide keys for the interpretation of a host of relevant experimental observations. In particular we show that proper accounting for two basic features of these alloys, namely, the existence of a fairly strong attractive interaction between self-interstitials and Cr atoms and of a mixing enthalpy that changes sign from negative to positive around 8 to 10% Cr, is a necessary and, to a certain extent, sufficient condition to rationalize and understand their behavior under irradiation. These features have been revealed by ab initio calculations, are supported by experimental evidence, and have been adequately transferred into advanced empirical interatomic potentials, which have been and are being used for the simulation of damage production, defect behavior, and phase transformation in these alloys. The results of the simulations have been and are being used to parameterize models capable of extending the description of radiation effects to scales beyond the reach of molecular dynamics. The present paper intends to highlight the most important achievements and results of this research activity.
|
|
