Accurate calculations of the Peierls stress in small periodic cells

D. E. Segall; T. A. Arias; A. Strachan; W. A. Goddard

doi:10.1023/A:1020001527113

Accurate calculations of the Peierls stress in small periodic cells

D. E. Segall
, T. A. Arias
, A. Strachan
, W. A. Goddard

Research output: Contribution to journal › Conference article › peer-review

Abstract

The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic cells. This method can be easily applied to ab initio calculations, where only the smallest unit cells capable of containing a dislocation can be conviently used. The calculation specifically focuses on the case where the maximum resolved shear stress is along a {110}-plane.

Original language	English
Pages (from-to)	161-172
Number of pages	12
Journal	Journal of Computer-Aided Materials Design
Volume	8
Issue number	2-3
DOIs	https://doi.org/10.1023/A:1020001527113
Publication status	Published - 1 Dec 2001
Externally published	Yes
Event	3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop - Urbana, IL, United States Duration: 24 Jan 2001 → 25 Jan 2001

Keywords

Ab initio
Boundary conditions
Dislocation
Peierls stress
Tantalum

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10.1023/A:1020001527113

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@article{e5470673f647420889df74dd15385da7,

title = "Accurate calculations of the Peierls stress in small periodic cells",

abstract = "The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic cells. This method can be easily applied to ab initio calculations, where only the smallest unit cells capable of containing a dislocation can be conviently used. The calculation specifically focuses on the case where the maximum resolved shear stress is along a \{110\}-plane.",

keywords = "Ab initio, Boundary conditions, Dislocation, Peierls stress, Tantalum",

author = "Segall, \{D. E.\} and Arias, \{T. A.\} and A. Strachan and Goddard, \{W. A.\}",

year = "2001",

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doi = "10.1023/A:1020001527113",

language = "English",

volume = "8",

pages = "161--172",

journal = "Journal of Computer-Aided Materials Design",

issn = "0928-1045",

number = "2-3",

note = "3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop ; Conference date: 24-01-2001 Through 25-01-2001",

}

TY - JOUR

T1 - Accurate calculations of the Peierls stress in small periodic cells

AU - Segall, D. E.

AU - Arias, T. A.

AU - Strachan, A.

AU - Goddard, W. A.

PY - 2001/12/1

Y1 - 2001/12/1

N2 - The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic cells. This method can be easily applied to ab initio calculations, where only the smallest unit cells capable of containing a dislocation can be conviently used. The calculation specifically focuses on the case where the maximum resolved shear stress is along a {110}-plane.

AB - The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic cells. This method can be easily applied to ab initio calculations, where only the smallest unit cells capable of containing a dislocation can be conviently used. The calculation specifically focuses on the case where the maximum resolved shear stress is along a {110}-plane.

KW - Ab initio

KW - Boundary conditions

KW - Dislocation

KW - Peierls stress

KW - Tantalum

UR - https://www.scopus.com/pages/publications/0036042177

U2 - 10.1023/A:1020001527113

DO - 10.1023/A:1020001527113

M3 - Conference article

AN - SCOPUS:0036042177

SN - 0928-1045

VL - 8

SP - 161

EP - 172

JO - Journal of Computer-Aided Materials Design

JF - Journal of Computer-Aided Materials Design

IS - 2-3

T2 - 3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop

Y2 - 24 January 2001 through 25 January 2001

ER -

Accurate calculations of the Peierls stress in small periodic cells

Abstract

Keywords

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