Effect of the interatomic potential on the features of displacement cascades in α-Fe: A molecular dynamics study

D. Terentyev; Christina Lagerstedt; P. Olsson; K. Nordlund; J. Wallenius; C. S. Becquart; L. Malerba

doi:10.1016/j.jnucmat.2006.02.020

Effect of the interatomic potential on the features of displacement cascades in α-Fe: A molecular dynamics study

D. Terentyev, Christina Lagerstedt, P. Olsson, K. Nordlund, J. Wallenius, C. S. Becquart, L. Malerba

Research output › peer-review

Abstract

The primary state of damage obtained in molecular dynamics (MD) simulations of displacement cascades in α-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 α-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.

Original language	English
Pages (from-to)	65-77
Number of pages	13
Journal	Journal of Nuclear Materials
Volume	351
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2006.02.020 https://doi.org/10.106/j.jnucmat.2006.02.20
State	Published - Jun 2006

Funding

This work required a fairly large amount of CPU time to be performed: four PC clusters, at SCK•CEN, KTH, U. Uppsala and ULB (thanks to M. Hou for allowing its use) were simultaneously exploited for the task. This work, supported by the European Commission under the contract of Association between Euratom and the Belgian, Swedish and Finnish States, was carried out within the framework of the European Fusion Development Agreement (EFDA), task TTMS-007.

Funders	Funder number
Horizon Europe
EC - European Commission

ASJC Scopus subject areas

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

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10.1016/j.jnucmat.2006.02.020License: Unspecified
10.106/j.jnucmat.2006.02.20License: Other

Cite this

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title = "Effect of the interatomic potential on the features of displacement cascades in α-Fe: A molecular dynamics study",

abstract = "The primary state of damage obtained in molecular dynamics (MD) simulations of displacement cascades in α-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 α-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.",

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author = "D. Terentyev and Christina Lagerstedt and P. Olsson and K. Nordlund and J. Wallenius and Becquart, {C. S.} and L. Malerba",

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AU - Terentyev, D.

AU - Lagerstedt, Christina

AU - Olsson, P.

AU - Nordlund, K.

AU - Wallenius, J.

AU - Becquart, C. S.

AU - Malerba, L.

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N2 - The primary state of damage obtained in molecular dynamics (MD) simulations of displacement cascades in α-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 α-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.

AB - The primary state of damage obtained in molecular dynamics (MD) simulations of displacement cascades in α-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 α-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.

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