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Effect of the interatomic potential on the features of displacement cascades in alpha-Fe: A molecular dynamics study
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
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2006 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 351, no 03-jan, 65-77 p.Article in journal (Refereed) Published
Abstract [en]

The primary state of damage obtained in molecular dynamics (MD) simulations of displacement cascades in alpha-Fe, particularly the fraction of point-defects in clusters, depends on the interatomic potential used to describe the atomic interactions. The differences may influence the microstructural evolution predicted in damage accumulation models which use results from MD cascade simulations as input. In this work, a number of displacement cascades of energy ranging from 5 to 40 keV have been simulated using the same procedure with four different interatomic potentials for alpha-Fe, each of them providing, among other things, varying descriptions of self-interstitial atoms (SIA) in this metal. The behaviour of the cascades at their different phases and the final surviving defect population have been studied and compared applying the same cascade analysis criteria for all potentials. The outcome is discussed trying to identify the characteristics of the potential that have the largest influence on the predicted primary state of damage.

Place, publisher, year, edition, pages
2006. Vol. 351, no 03-jan, 65-77 p.
Keyword [en]
defect production, positron-annihilation, computer-simulation, thermal-equilibrium, collision cascades, vacancy formation, cluster formation, iron, metals, damage
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-15781DOI: 10.1016/j.jnucmat.2006.02.020ISI: 000238620600008ScopusID: 2-s2.0-33746569552OAI: diva2:333823
Conference: Symposium on Microstructural Processes in Irradiated Materials held at the Annual Meeting of the Minerals-Metals-and-Materials-Society. San Francisco, CA. FEB 14-17, 2005

QC 20100525 QC 20111004.

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-05-12Bibliographically approved
In thesis
1. Simulation of radiation damage in Fe and Fe-Cr
Open this publication in new window or tab >>Simulation of radiation damage in Fe and Fe-Cr
2005 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. Much effort has been put into developing basic models of FeCr alloys which can serve as model alloys for describing ferritic steels. As a result, a number of interatomic potentials for Fe and FeCr alloys exist today.

For the work in this thesis, basic material properties coming from experiments or ab initio calculations were used to fit interatomic potentials for Fe, Cr and FeCr implementing both the embedded atom method and the Finnis-Sinclair formalisms. The potentials were then validated by molecular dynamic calculations of material properties such as defect formation energies, migration energies and thermal expansion. Further studies of potential performance were carried out in simulations of radiation damage cascades and thermal aging.

The influence of the interatomic potential on the primary defect state in materials under irradiation was analyzed in a study comparing results obtained using four different potentials. The objective of the study was to find correlations between potential properties and the primary damage state produced in simulations of displacement cascades. The defect evolution and clustering during different cascade stages were also investigated to try to gain a better understanding of these processes.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 38 p.
Trita-FYS, ISSN 0280-316X ; 20005:61
National Category
Physical Sciences
urn:nbn:se:kth:diva-503 (URN)91-7178-198-6 (ISBN)
2005-11-25, Sal FR4, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:00
QC 20101208Available from: 2005-11-23 Created: 2005-11-23 Last updated: 2010-12-08Bibliographically approved

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