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Proceedings Paper

Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation
Author(s): Dmitri A. Terentiev; Lorenzo Malerba; Par Olsson; Marc Hou
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Paper Abstract

EAM interatomic potential to be used for radiation effect simulations in the Fe-Cr system has been recently proposed. In the present work, this potential is used to calculate by means of classical molecular dynamics (MD) the diffusivity of solute Cr atoms in Fe-12%Cr random alloy. Fe self-diffusivity is calculated as well, both in the alloy and in the pure metal, for comparison. In addition, the melting point for both the pure metal and the alloy, as predicted by the potential, has been determined and a comparison between the efficiency of vacancy and interstitial mechanisms for diffusion has been performed. This study allows the validity of the potential to be checked against experimental data outside its fitting range, while providing some insight into the description that this potential gives of irradiation effects. A correct prediction of the diffusivity of solute atoms at high temperature and the melting point are indeed an important pre-requisite for a correct prediction of ion mixing and point defect clustering within a displacement cascade during the thermal spike phase. The conclusion of the study is that the present potential is capable of reproducing with excellent accuracy both the diffusion coefficient and the melting point in Fe and in the Fe-Cr alloy. Atomic diffusion through interstitials is also seen to be a more efficient mechanism than through vacancies in the materials considered.

Paper Details

Date Published: 5 April 2004
PDF: 8 pages
Proc. SPIE 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 April 2004); doi: 10.1117/12.555437
Show Author Affiliations
Dmitri A. Terentiev, SCK-CEN (Belgium)
St. Petersburg State Polytechnical Univ. (Russia)
Lorenzo Malerba, SCK-CEN (Belgium)
Par Olsson, Uppsala Univ. (Sweden)
Marc Hou, Univ. Libre de Bruxelles (Belgium)

Published in SPIE Proceedings Vol. 5400:
Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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