The habit plane of 〈a〉-type dislocation loops in α-zirconium: an atomistic study

Cong Dai, L. Balogh, Zhongwen Yao, Mark R. Daymond

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane (Formula presented.), consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops.

Original languageEnglish
Pages (from-to)944-956
Number of pages13
JournalPhilosophical Magazine
Volume97
Issue number12
DOIs
Publication statusPublished - Apr 23 2017

Fingerprint

habits
prisms
molecular dynamics
cascades
interstitials
simulation
projection
statistics
irradiation
energy

Keywords

  • Dislocations
  • modelling
  • molecular dynamic simulations
  • nuclear materials

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

The habit plane of 〈a〉-type dislocation loops in α-zirconium : an atomistic study. / Dai, Cong; Balogh, L.; Yao, Zhongwen; Daymond, Mark R.

In: Philosophical Magazine, Vol. 97, No. 12, 23.04.2017, p. 944-956.

Research output: Contribution to journalArticle

Dai, Cong ; Balogh, L. ; Yao, Zhongwen ; Daymond, Mark R. / The habit plane of 〈a〉-type dislocation loops in α-zirconium : an atomistic study. In: Philosophical Magazine. 2017 ; Vol. 97, No. 12. pp. 944-956.
@article{27930d750ec9487e85b63651133e1940,
title = "The habit plane of 〈a〉-type dislocation loops in α-zirconium: an atomistic study",
abstract = "We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane (Formula presented.), consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops.",
keywords = "Dislocations, modelling, molecular dynamic simulations, nuclear materials",
author = "Cong Dai and L. Balogh and Zhongwen Yao and Daymond, {Mark R.}",
year = "2017",
month = "4",
day = "23",
doi = "10.1080/14786435.2017.1287441",
language = "English",
volume = "97",
pages = "944--956",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "Taylor and Francis Ltd.",
number = "12",

}

TY - JOUR

T1 - The habit plane of 〈a〉-type dislocation loops in α-zirconium

T2 - an atomistic study

AU - Dai, Cong

AU - Balogh, L.

AU - Yao, Zhongwen

AU - Daymond, Mark R.

PY - 2017/4/23

Y1 - 2017/4/23

N2 - We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane (Formula presented.), consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops.

AB - We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane (Formula presented.), consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops.

KW - Dislocations

KW - modelling

KW - molecular dynamic simulations

KW - nuclear materials

UR - http://www.scopus.com/inward/record.url?scp=85013059187&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85013059187&partnerID=8YFLogxK

U2 - 10.1080/14786435.2017.1287441

DO - 10.1080/14786435.2017.1287441

M3 - Article

AN - SCOPUS:85013059187

VL - 97

SP - 944

EP - 956

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 12

ER -