Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation

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Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. / Terentyev, Dmitry; Malerba, Lorenzo; Al Mazouzi, Abderrahim (Peer reviewer).

Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. St. Petersburg, Russian Federation, 2005. p. 44-50.

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

Harvard

Terentyev, D, Malerba, L & Al Mazouzi, A 2005, Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. in Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. St. Petersburg, Russian Federation, pp. 44-50, Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, St. Petersburg, Russian Federation, 2004-06-07.

APA

Terentyev, D., Malerba, L., & Al Mazouzi, A. (2005). Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. In Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering (pp. 44-50). St. Petersburg, Russian Federation.

Vancouver

Terentyev D, Malerba L, Al Mazouzi A. Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. In Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. St. Petersburg, Russian Federation. 2005. p. 44-50

Author

Terentyev, Dmitry ; Malerba, Lorenzo ; Al Mazouzi, Abderrahim. / Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. St. Petersburg, Russian Federation, 2005. pp. 44-50

Bibtex - Download

@inproceedings{37f3b5fcc4cc48f3b3828cc868a1c7f6,
title = "Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation",
abstract = "Two many-body interatomic potentials for the atomistic simulation of radiation effects in the Fe-Cr system have been recently proposed. In the present work, these potentials are used to calculate the diffusivity of single self-interstitial atoms (SIA) in an -Fe matrix with randomly distributed chromium atoms, by means of classical molecular dynamics (MD). The main difference between the two potentials used consists in a different prediction of the most stable interstitial configuration in Fe and Fe-Cr. The mechanisms of diffusion in pure bcc iron and in Fe-Cr alloys of different concentrations are analysed and a slowing down of SIA motion caused by crowdion defocussing and binding energy of SIA with solute atoms is found in the alloy. The actual diffusion coefficient of SIA in concentrated alloys is expected to be concentration dependent.",
keywords = "single-self-interstitial, diffusion, Fe-Cr alloys, molecular dynamics",
author = "Dmitry Terentyev and Lorenzo Malerba and {Al Mazouzi}, Abderrahim",
note = "Score = 3",
year = "2005",
month = "6",
language = "English",
pages = "44--50",
booktitle = "Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering",

}

RIS - Download

TY - GEN

T1 - Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

A2 - Al Mazouzi, Abderrahim

N1 - Score = 3

PY - 2005/6

Y1 - 2005/6

N2 - Two many-body interatomic potentials for the atomistic simulation of radiation effects in the Fe-Cr system have been recently proposed. In the present work, these potentials are used to calculate the diffusivity of single self-interstitial atoms (SIA) in an -Fe matrix with randomly distributed chromium atoms, by means of classical molecular dynamics (MD). The main difference between the two potentials used consists in a different prediction of the most stable interstitial configuration in Fe and Fe-Cr. The mechanisms of diffusion in pure bcc iron and in Fe-Cr alloys of different concentrations are analysed and a slowing down of SIA motion caused by crowdion defocussing and binding energy of SIA with solute atoms is found in the alloy. The actual diffusion coefficient of SIA in concentrated alloys is expected to be concentration dependent.

AB - Two many-body interatomic potentials for the atomistic simulation of radiation effects in the Fe-Cr system have been recently proposed. In the present work, these potentials are used to calculate the diffusivity of single self-interstitial atoms (SIA) in an -Fe matrix with randomly distributed chromium atoms, by means of classical molecular dynamics (MD). The main difference between the two potentials used consists in a different prediction of the most stable interstitial configuration in Fe and Fe-Cr. The mechanisms of diffusion in pure bcc iron and in Fe-Cr alloys of different concentrations are analysed and a slowing down of SIA motion caused by crowdion defocussing and binding energy of SIA with solute atoms is found in the alloy. The actual diffusion coefficient of SIA in concentrated alloys is expected to be concentration dependent.

KW - single-self-interstitial

KW - diffusion

KW - Fe-Cr alloys

KW - molecular dynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_26805

UR - http://knowledgecentre.sckcen.be/so2/bibref/2551

M3 - In-proceedings paper

SP - 44

EP - 50

BT - Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

CY - St. Petersburg, Russian Federation

ER -

ID: 197560