Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni

M. Koyanagi, T. Tsutsumi, K. Ohsawa, E. Kuramoto

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Atomic structure and dynamic behavior of small interstitial clusters (dislocation loops) in Fe and Ni have been studied by means of both the static relaxation method and the molecular dynamics (MD) method in order to clarify their role in the evolution of damage structure during irradiation, especially in the so-called production bias effect through one-dimensional migration and sink efficiency to dislocations. Model crystals were constructed by using N-body potentials and stable atomic structures of small interstitial clusters, i.e., bundle of crowdions were obtained. It was found that each crowdion in the cluster has a split structure when the number of crowdions in the cluster is larger than 10. Dynamic behavior of the loop, e.g., the interaction with a crowdion on a 〈1 1 1〉 loop axis was also investigated as a function of time by the MD method. It was shown that a small interstitial cluster, e.g., I19 in Fe is very mobile under the interaction with a crowdion, which shows that this interstitial cluster I19 has already the property of a dislocation loop of edge character and low Peierls potential for the motion of this loop, which is consistent with the straight edge dislocation in Fe.

Original languageEnglish
Pages (from-to)103-107
Number of pages5
JournalComputational Materials Science
Volume14
Issue number1-4
Publication statusPublished - Feb 1 1999

Fingerprint

atomic structure
Dynamic Behavior
Molecular dynamics
interstitials
Dislocation
Edge dislocations
Dislocations (crystals)
Irradiation
Molecular Dynamics
Crystals
molecular dynamics
Relaxation Method
edge dislocations
sinks
Interaction
Straight
bundles
Migration
Bundle
Crystal

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni. / Koyanagi, M.; Tsutsumi, T.; Ohsawa, K.; Kuramoto, E.

In: Computational Materials Science, Vol. 14, No. 1-4, 01.02.1999, p. 103-107.

Research output: Contribution to journalArticle

Koyanagi, M. ; Tsutsumi, T. ; Ohsawa, K. ; Kuramoto, E. / Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni. In: Computational Materials Science. 1999 ; Vol. 14, No. 1-4. pp. 103-107.
@article{ce4991c33ba44d45953a3449705a3491,
title = "Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni",
abstract = "Atomic structure and dynamic behavior of small interstitial clusters (dislocation loops) in Fe and Ni have been studied by means of both the static relaxation method and the molecular dynamics (MD) method in order to clarify their role in the evolution of damage structure during irradiation, especially in the so-called production bias effect through one-dimensional migration and sink efficiency to dislocations. Model crystals were constructed by using N-body potentials and stable atomic structures of small interstitial clusters, i.e., bundle of crowdions were obtained. It was found that each crowdion in the cluster has a split structure when the number of crowdions in the cluster is larger than 10. Dynamic behavior of the loop, e.g., the interaction with a crowdion on a 〈1 1 1〉 loop axis was also investigated as a function of time by the MD method. It was shown that a small interstitial cluster, e.g., I19 in Fe is very mobile under the interaction with a crowdion, which shows that this interstitial cluster I19 has already the property of a dislocation loop of edge character and low Peierls potential for the motion of this loop, which is consistent with the straight edge dislocation in Fe.",
author = "M. Koyanagi and T. Tsutsumi and K. Ohsawa and E. Kuramoto",
year = "1999",
month = "2",
day = "1",
language = "English",
volume = "14",
pages = "103--107",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "1-4",

}

TY - JOUR

T1 - Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni

AU - Koyanagi, M.

AU - Tsutsumi, T.

AU - Ohsawa, K.

AU - Kuramoto, E.

PY - 1999/2/1

Y1 - 1999/2/1

N2 - Atomic structure and dynamic behavior of small interstitial clusters (dislocation loops) in Fe and Ni have been studied by means of both the static relaxation method and the molecular dynamics (MD) method in order to clarify their role in the evolution of damage structure during irradiation, especially in the so-called production bias effect through one-dimensional migration and sink efficiency to dislocations. Model crystals were constructed by using N-body potentials and stable atomic structures of small interstitial clusters, i.e., bundle of crowdions were obtained. It was found that each crowdion in the cluster has a split structure when the number of crowdions in the cluster is larger than 10. Dynamic behavior of the loop, e.g., the interaction with a crowdion on a 〈1 1 1〉 loop axis was also investigated as a function of time by the MD method. It was shown that a small interstitial cluster, e.g., I19 in Fe is very mobile under the interaction with a crowdion, which shows that this interstitial cluster I19 has already the property of a dislocation loop of edge character and low Peierls potential for the motion of this loop, which is consistent with the straight edge dislocation in Fe.

AB - Atomic structure and dynamic behavior of small interstitial clusters (dislocation loops) in Fe and Ni have been studied by means of both the static relaxation method and the molecular dynamics (MD) method in order to clarify their role in the evolution of damage structure during irradiation, especially in the so-called production bias effect through one-dimensional migration and sink efficiency to dislocations. Model crystals were constructed by using N-body potentials and stable atomic structures of small interstitial clusters, i.e., bundle of crowdions were obtained. It was found that each crowdion in the cluster has a split structure when the number of crowdions in the cluster is larger than 10. Dynamic behavior of the loop, e.g., the interaction with a crowdion on a 〈1 1 1〉 loop axis was also investigated as a function of time by the MD method. It was shown that a small interstitial cluster, e.g., I19 in Fe is very mobile under the interaction with a crowdion, which shows that this interstitial cluster I19 has already the property of a dislocation loop of edge character and low Peierls potential for the motion of this loop, which is consistent with the straight edge dislocation in Fe.

UR - http://www.scopus.com/inward/record.url?scp=0000340621&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000340621&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000340621

VL - 14

SP - 103

EP - 107

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 1-4

ER -