Kinetics of dislocation cross-slip: A molecular dynamics study

E. Oren; E. Yahel; G. Makov

doi:https://doi.org/10.1016/j.commatsci.2017.06.039

Kinetics of dislocation cross-slip: A molecular dynamics study

E. Oren, E. Yahel, G. Makov

Department of Materials Engineering

Ben-Gurion University of the Negev

Research output: Contribution to journal › Article › peer-review

Abstract

The kinetics of cross-slip and annihilation of a screw dislocation dipole in face-centered cubic (FCC) copper crystals were studied by multiple molecular-dynamics simulations of long (200b) dislocations at selected stresses and temperatures with the aim to account for the thermally activated nature of the cross-slip process. A novel cross-slip mechanism was identified; this mechanism required the formation of a finite length constriction before cross-slip could be initiated. It was shown that point constrictions are not the transition state of cross-slip. A study of the kinetics confirmed that cross-slip is a first-order process. By fitting the rate constant to an Arrhenius form, the activation energy was found to be 1.05eV±15%. The activation volume for the Escaig stress in the glide plane was in the range of 5–40b³, and the prefactor for the rate constant was evaluated to be 1 THz/b.

Original language	American English
Pages (from-to)	246-254
Number of pages	9
Journal	Computational Materials Science
Volume	138
DOIs	https://doi.org/10.1016/j.commatsci.2017.06.039
State	Published - 1 Oct 2017

Keywords

Cross-slip
Dislocations
Kinetics
Molecular dynamics simulations
Thermally activated processes

All Science Journal Classification (ASJC) codes

General Chemistry
Mechanics of Materials
Computational Mathematics
General Computer Science
General Materials Science
General Physics and Astronomy

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https://doi.org/10.1016/j.commatsci.2017.06.039

Cite this

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title = "Kinetics of dislocation cross-slip: A molecular dynamics study",

abstract = "The kinetics of cross-slip and annihilation of a screw dislocation dipole in face-centered cubic (FCC) copper crystals were studied by multiple molecular-dynamics simulations of long (200b) dislocations at selected stresses and temperatures with the aim to account for the thermally activated nature of the cross-slip process. A novel cross-slip mechanism was identified; this mechanism required the formation of a finite length constriction before cross-slip could be initiated. It was shown that point constrictions are not the transition state of cross-slip. A study of the kinetics confirmed that cross-slip is a first-order process. By fitting the rate constant to an Arrhenius form, the activation energy was found to be 1.05eV±15%. The activation volume for the Escaig stress in the glide plane was in the range of 5–40b3, and the prefactor for the rate constant was evaluated to be 1 THz/b.",

keywords = "Cross-slip, Dislocations, Kinetics, Molecular dynamics simulations, Thermally activated processes",

author = "E. Oren and E. Yahel and G. Makov",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

month = oct,

day = "1",

doi = "https://doi.org/10.1016/j.commatsci.2017.06.039",

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TY - JOUR

T1 - Kinetics of dislocation cross-slip

T2 - A molecular dynamics study

AU - Oren, E.

AU - Yahel, E.

AU - Makov, G.

PY - 2017/10/1

Y1 - 2017/10/1

N2 - The kinetics of cross-slip and annihilation of a screw dislocation dipole in face-centered cubic (FCC) copper crystals were studied by multiple molecular-dynamics simulations of long (200b) dislocations at selected stresses and temperatures with the aim to account for the thermally activated nature of the cross-slip process. A novel cross-slip mechanism was identified; this mechanism required the formation of a finite length constriction before cross-slip could be initiated. It was shown that point constrictions are not the transition state of cross-slip. A study of the kinetics confirmed that cross-slip is a first-order process. By fitting the rate constant to an Arrhenius form, the activation energy was found to be 1.05eV±15%. The activation volume for the Escaig stress in the glide plane was in the range of 5–40b3, and the prefactor for the rate constant was evaluated to be 1 THz/b.

AB - The kinetics of cross-slip and annihilation of a screw dislocation dipole in face-centered cubic (FCC) copper crystals were studied by multiple molecular-dynamics simulations of long (200b) dislocations at selected stresses and temperatures with the aim to account for the thermally activated nature of the cross-slip process. A novel cross-slip mechanism was identified; this mechanism required the formation of a finite length constriction before cross-slip could be initiated. It was shown that point constrictions are not the transition state of cross-slip. A study of the kinetics confirmed that cross-slip is a first-order process. By fitting the rate constant to an Arrhenius form, the activation energy was found to be 1.05eV±15%. The activation volume for the Escaig stress in the glide plane was in the range of 5–40b3, and the prefactor for the rate constant was evaluated to be 1 THz/b.

KW - Cross-slip

KW - Dislocations

KW - Kinetics

KW - Molecular dynamics simulations

KW - Thermally activated processes

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U2 - https://doi.org/10.1016/j.commatsci.2017.06.039

DO - https://doi.org/10.1016/j.commatsci.2017.06.039

M3 - Article

SN - 0927-0256

VL - 138

SP - 246

EP - 254

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Kinetics of dislocation cross-slip: A molecular dynamics study

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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