The combined effect of carbon and chromium enrichment on <100>loop absorption in iron

Research output: Contribution to journalArticlepeer-review

Standard

The combined effect of carbon and chromium enrichment on <100>loop absorption in iron. / Bonny, Giovanni; Bakaev, Alexander; Terentyev, Dmitry.

In: Computational Materials Science, Vol. 211, No. August, 111533, 14.05.2022, p. 1-8.

Research output: Contribution to journalArticlepeer-review

Bibtex - Download

@article{551c364304f44e3ab0d5d88182cee8b2,
title = "The combined effect of carbon and chromium enrichment on <100>loop absorption in iron",
abstract = "In this work we study the effects of C and Cr enrichment of <100>dislocation loops (DL) on their absorption and obstacle strength when interacting with an edge dislocation. To do so, we have i) developed a C-Cr cross potential based on density functional theory data as part of a ternary FeCrC interatomic potential; ii) performed exchange Monte Carlo simulations employing the developed interatomic potential to obtain the distribution of the solutes enriching the DL in the energetically optimum configurations; iii) performed large scale molecular dynamics simulations employing the interatomic potential to characterize the interaction between an edge dislocation line and the decorated DL. We found that the obstacle stress scales to the same obstacle strength regardless the DL density. On the other hand, we found that C, the level of Cr enrichment, loop size and interaction temperature have a significant impact on the obstacle strength and level of absorption of the loops. The presented results can be used to help parameterize and validate discrete dislocation dynamics codes and therein integrated constitutive laws to enable accounting for irradiation-induced chemical segregation effects.",
keywords = "Dislocation loops, FeCCr, Molecular dynamics, Iron, Carbon, Chromium, Steels, Dislocation-defect interaction, Obstacle strength, Radiation defects, Radiation damage, Atomic structure",
author = "Giovanni Bonny and Alexander Bakaev and Dmitry Terentyev",
note = "Score=10",
year = "2022",
month = may,
day = "14",
doi = "10.1016/j.commatsci.2022.111533",
language = "English",
volume = "211",
pages = "1--8",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "August",

}

RIS - Download

TY - JOUR

T1 - The combined effect of carbon and chromium enrichment on <100>loop absorption in iron

AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

N1 - Score=10

PY - 2022/5/14

Y1 - 2022/5/14

N2 - In this work we study the effects of C and Cr enrichment of <100>dislocation loops (DL) on their absorption and obstacle strength when interacting with an edge dislocation. To do so, we have i) developed a C-Cr cross potential based on density functional theory data as part of a ternary FeCrC interatomic potential; ii) performed exchange Monte Carlo simulations employing the developed interatomic potential to obtain the distribution of the solutes enriching the DL in the energetically optimum configurations; iii) performed large scale molecular dynamics simulations employing the interatomic potential to characterize the interaction between an edge dislocation line and the decorated DL. We found that the obstacle stress scales to the same obstacle strength regardless the DL density. On the other hand, we found that C, the level of Cr enrichment, loop size and interaction temperature have a significant impact on the obstacle strength and level of absorption of the loops. The presented results can be used to help parameterize and validate discrete dislocation dynamics codes and therein integrated constitutive laws to enable accounting for irradiation-induced chemical segregation effects.

AB - In this work we study the effects of C and Cr enrichment of <100>dislocation loops (DL) on their absorption and obstacle strength when interacting with an edge dislocation. To do so, we have i) developed a C-Cr cross potential based on density functional theory data as part of a ternary FeCrC interatomic potential; ii) performed exchange Monte Carlo simulations employing the developed interatomic potential to obtain the distribution of the solutes enriching the DL in the energetically optimum configurations; iii) performed large scale molecular dynamics simulations employing the interatomic potential to characterize the interaction between an edge dislocation line and the decorated DL. We found that the obstacle stress scales to the same obstacle strength regardless the DL density. On the other hand, we found that C, the level of Cr enrichment, loop size and interaction temperature have a significant impact on the obstacle strength and level of absorption of the loops. The presented results can be used to help parameterize and validate discrete dislocation dynamics codes and therein integrated constitutive laws to enable accounting for irradiation-induced chemical segregation effects.

KW - Dislocation loops

KW - FeCCr

KW - Molecular dynamics

KW - Iron

KW - Carbon

KW - Chromium

KW - Steels

KW - Dislocation-defect interaction

KW - Obstacle strength

KW - Radiation defects

KW - Radiation damage

KW - Atomic structure

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/open/49463288

U2 - 10.1016/j.commatsci.2022.111533

DO - 10.1016/j.commatsci.2022.111533

M3 - Article

VL - 211

SP - 1

EP - 8

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - August

M1 - 111533

ER -

ID: 7705761