Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation

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Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation. / Terentyev, Dmitry; Malerba, Lorenzo; Olsson, Pär; Hou, Marc.

Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. Vol. 5400 2003. ed. Bellingham, WA : SPIE - Society of Photo-optical Instrumentation Engineers, 2004. p. 85-92.

Research output: Contribution to report/book/conference proceedingsIn-proceedings paper

Harvard

Terentyev, D, Malerba, L, Olsson, P & Hou, M 2004, Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation. in Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. 2003 edn, vol. 5400, SPIE - Society of Photo-optical Instrumentation Engineers, Bellingham, WA, pp. 85-92, 2004 - Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, Bellingham, United States, 2004-06-05. https://doi.org/10.1117/12.555437

APA

Terentyev, D., Malerba, L., Olsson, P., & Hou, M. (2004). Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation. In Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering (2003 ed., Vol. 5400, pp. 85-92). Bellingham, WA: SPIE - Society of Photo-optical Instrumentation Engineers. https://doi.org/10.1117/12.555437

Vancouver

Terentyev D, Malerba L, Olsson P, Hou M. Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation. In Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. 2003 ed. Vol. 5400. Bellingham, WA: SPIE - Society of Photo-optical Instrumentation Engineers. 2004. p. 85-92 https://doi.org/10.1117/12.555437

Author

Terentyev, Dmitry ; Malerba, Lorenzo ; Olsson, Pär ; Hou, Marc. / Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation. Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. Vol. 5400 2003. ed. Bellingham, WA : SPIE - Society of Photo-optical Instrumentation Engineers, 2004. pp. 85-92

Bibtex - Download

@inproceedings{541ae050268c41cc89b8e3a4f9af124c,
title = "Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation",
abstract = "An EAM interatomic potential to be used for radiation effect simulations in Fe-Cr systems has been recently proposed. In the present work, this potential is used to calculate, by means of classical molecular dynamics (MD), the diffusivity of solute Cr atoms in an Fe-12{\%}Cr random alloy. Fe self-diffusivity is calculated as well, both in the alloy and in the pure metal, for comparison. In addition, the melting point for both the pure metal and the alloy, as predicted by the potential, has been determined and a comparison between the efficiency of vacancy and interstitial mechanisms for diffusion has been performed. This study allows the validity of the potential to be checked against experimental data outside its fitting range, while providing some insight into the description that this potential gives of irradiation effects. A correct prediction of the diffusivity of solute atoms at high temperature and the melting point are indeed an important pre-requisite for a correct prediction of ion mixing and point defect clustering within a displacement cascade during the thermal spike phase. The conclusion of the study is that the present potential is capable of reproducing with excellent accuracy both the diffusion coefficient and the melting point in Fe and in the Fe-Cr alloy. Atomic diffusion through interstitials is also seen to be a more efficient mechanism than through vacancies in the materials considered.",
keywords = "computer simulation, molecular dynamics, diffusion, iron-chromium",
author = "Dmitry Terentyev and Lorenzo Malerba and P{\"a}r Olsson and Marc Hou",
note = "Score=3",
year = "2004",
month = "4",
day = "5",
doi = "10.1117/12.555437",
language = "English",
isbn = "9780819453235",
volume = "5400",
pages = "85--92",
booktitle = "Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering",
publisher = "SPIE - Society of Photo-optical Instrumentation Engineers",
edition = "2003",

}

RIS - Download

TY - GEN

T1 - Atomic scale modelling of chromium diffusion and melting in α-iron and iron-chromium alloys using high-temperature molecular dynamics simulation

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

AU - Olsson, Pär

AU - Hou, Marc

N1 - Score=3

PY - 2004/4/5

Y1 - 2004/4/5

N2 - An EAM interatomic potential to be used for radiation effect simulations in Fe-Cr systems has been recently proposed. In the present work, this potential is used to calculate, by means of classical molecular dynamics (MD), the diffusivity of solute Cr atoms in an Fe-12%Cr random alloy. Fe self-diffusivity is calculated as well, both in the alloy and in the pure metal, for comparison. In addition, the melting point for both the pure metal and the alloy, as predicted by the potential, has been determined and a comparison between the efficiency of vacancy and interstitial mechanisms for diffusion has been performed. This study allows the validity of the potential to be checked against experimental data outside its fitting range, while providing some insight into the description that this potential gives of irradiation effects. A correct prediction of the diffusivity of solute atoms at high temperature and the melting point are indeed an important pre-requisite for a correct prediction of ion mixing and point defect clustering within a displacement cascade during the thermal spike phase. The conclusion of the study is that the present potential is capable of reproducing with excellent accuracy both the diffusion coefficient and the melting point in Fe and in the Fe-Cr alloy. Atomic diffusion through interstitials is also seen to be a more efficient mechanism than through vacancies in the materials considered.

AB - An EAM interatomic potential to be used for radiation effect simulations in Fe-Cr systems has been recently proposed. In the present work, this potential is used to calculate, by means of classical molecular dynamics (MD), the diffusivity of solute Cr atoms in an Fe-12%Cr random alloy. Fe self-diffusivity is calculated as well, both in the alloy and in the pure metal, for comparison. In addition, the melting point for both the pure metal and the alloy, as predicted by the potential, has been determined and a comparison between the efficiency of vacancy and interstitial mechanisms for diffusion has been performed. This study allows the validity of the potential to be checked against experimental data outside its fitting range, while providing some insight into the description that this potential gives of irradiation effects. A correct prediction of the diffusivity of solute atoms at high temperature and the melting point are indeed an important pre-requisite for a correct prediction of ion mixing and point defect clustering within a displacement cascade during the thermal spike phase. The conclusion of the study is that the present potential is capable of reproducing with excellent accuracy both the diffusion coefficient and the melting point in Fe and in the Fe-Cr alloy. Atomic diffusion through interstitials is also seen to be a more efficient mechanism than through vacancies in the materials considered.

KW - computer simulation

KW - molecular dynamics

KW - diffusion

KW - iron-chromium

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/axs_1147009

U2 - 10.1117/12.555437

DO - 10.1117/12.555437

M3 - In-proceedings paper

SN - 9780819453235

VL - 5400

SP - 85

EP - 92

BT - Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

PB - SPIE - Society of Photo-optical Instrumentation Engineers

CY - Bellingham, WA

ER -

ID: 3430182