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

Dmitry Terentyev; Lorenzo Malerba; Abderrahim Al Mazouzi

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

Dmitry Terentyev, Lorenzo Malerba, Abderrahim Al Mazouzi

Research output › peer-review

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.

Original language	English
Title of host publication	Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Place of Publication	St. Petersburg, Russian Federation
Pages	44-50
State	Published - Jun 2005
Event	Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering - Proceedings of SPIE - The International Society for Optical Engineering, St. Petersburg Duration: 7 Jun 2004 → 13 Jun 2004

Conference

Conference	Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Country/Territory	Russian Federation
City	St. Petersburg
Period	2004-06-07 → 2004-06-13

Cite this

@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; Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering ; Conference date: 07-06-2004 Through 13-06-2004",

year = "2005",

month = jun,

language = "English",

pages = "44--50",

booktitle = "Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering",

}

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.

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

Research output › peer-review

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

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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

T2 - Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

Y2 - 7 June 2004 through 13 June 2004

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