Interaction of a 1/2 <111 > screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics

Research output: Contribution to journalArticle

Standard

Interaction of a 1/2 <111 > screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics. / Terentyev, Dmitry; Bonny, Giovanni; Domain, C.; Pasianot, R.C.; Chaouadi, Rachid (Peer reviewer).

In: Physical Review B, Vol. 81, No. 21, 09.06.2010, p. 214106-214106.

Research output: Contribution to journalArticle

Author

Bibtex - Download

@article{f3e1df1191c8447888c1e70364fff9b0,
title = "Interaction of a 1/2 <111 > screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics",
abstract = "The appearance of Cr-rich precipitates (alpha' prime) after thermal aging or irradiation is a typical feature of high-Cr ferritic/martensitic steels. alpha' particles, obstructing the motion of dislocations, are long known to be the cause of hardening and embrittlement, observed in steels and Fe-Cr binary alloys. In this work, we consider the interaction of a screw dislocation with Cr precipitates in a bcc Fe matrix using a molecular dynamics technique. We derive an interatomic potential, based on the existing two band formalism, specifically accounting for information about screw dislocation properties in the Fe-Cr system available from the first-principles calculations. The derived potential was accordingly benchmarked and successfully applied to study the interaction of a moving 1/2 <111 > screw dislocation with Cr precipitates. The results obtained suggest that two principally different interaction mechanisms may operate depending on the interatomic potential applied. The improved potential predicts stable glide of a screw dislocation, whereas the potential predicting an incorrect core structure shows the bypass movement of the dislocation around the precipitate without shearing of the latter.",
keywords = "ALPHA-IRON, CORE STRUCTURE, AB-INITIO, INTERATOMIC POTENTIALS, COMPUTER-SIMULATION, TRANSITION-METALS, ALLOYS, CHROMIUM, ATOMS, PSEUDOPOTENTIALS",
author = "Dmitry Terentyev and Giovanni Bonny and C. Domain and R.C. Pasianot and Rachid Chaouadi",
note = "Score = 10",
year = "2010",
month = "6",
day = "9",
doi = "10.1103/PhysRevB.81.214106",
language = "English",
volume = "81",
pages = "214106--214106",
journal = "Physical Review B",
issn = "1098-0121",
publisher = "APS - American Physical Society",
number = "21",

}

RIS - Download

TY - JOUR

T1 - Interaction of a 1/2 <111 > screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Domain, C.

AU - Pasianot, R.C.

A2 - Chaouadi, Rachid

N1 - Score = 10

PY - 2010/6/9

Y1 - 2010/6/9

N2 - The appearance of Cr-rich precipitates (alpha' prime) after thermal aging or irradiation is a typical feature of high-Cr ferritic/martensitic steels. alpha' particles, obstructing the motion of dislocations, are long known to be the cause of hardening and embrittlement, observed in steels and Fe-Cr binary alloys. In this work, we consider the interaction of a screw dislocation with Cr precipitates in a bcc Fe matrix using a molecular dynamics technique. We derive an interatomic potential, based on the existing two band formalism, specifically accounting for information about screw dislocation properties in the Fe-Cr system available from the first-principles calculations. The derived potential was accordingly benchmarked and successfully applied to study the interaction of a moving 1/2 <111 > screw dislocation with Cr precipitates. The results obtained suggest that two principally different interaction mechanisms may operate depending on the interatomic potential applied. The improved potential predicts stable glide of a screw dislocation, whereas the potential predicting an incorrect core structure shows the bypass movement of the dislocation around the precipitate without shearing of the latter.

AB - The appearance of Cr-rich precipitates (alpha' prime) after thermal aging or irradiation is a typical feature of high-Cr ferritic/martensitic steels. alpha' particles, obstructing the motion of dislocations, are long known to be the cause of hardening and embrittlement, observed in steels and Fe-Cr binary alloys. In this work, we consider the interaction of a screw dislocation with Cr precipitates in a bcc Fe matrix using a molecular dynamics technique. We derive an interatomic potential, based on the existing two band formalism, specifically accounting for information about screw dislocation properties in the Fe-Cr system available from the first-principles calculations. The derived potential was accordingly benchmarked and successfully applied to study the interaction of a moving 1/2 <111 > screw dislocation with Cr precipitates. The results obtained suggest that two principally different interaction mechanisms may operate depending on the interatomic potential applied. The improved potential predicts stable glide of a screw dislocation, whereas the potential predicting an incorrect core structure shows the bypass movement of the dislocation around the precipitate without shearing of the latter.

KW - ALPHA-IRON

KW - CORE STRUCTURE

KW - AB-INITIO

KW - INTERATOMIC POTENTIALS

KW - COMPUTER-SIMULATION

KW - TRANSITION-METALS

KW - ALLOYS

KW - CHROMIUM

KW - ATOMS

KW - PSEUDOPOTENTIALS

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_107579

UR - http://knowledgecentre.sckcen.be/so2/bibref/7176

U2 - 10.1103/PhysRevB.81.214106

DO - 10.1103/PhysRevB.81.214106

M3 - Article

VL - 81

SP - 214106

EP - 214106

JO - Physical Review B

JF - Physical Review B

SN - 1098-0121

IS - 21

ER -

ID: 168155