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

Dimitry A. Terentyev; Lorenzo Malerba

doi:10.1117/12.619509

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

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 α-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 analyzed 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	Proceedings of SPIE
Subtitle 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
Number of pages	7
Volume	5831
DOIs	https://doi.org/10.1117/12.619509
State	Published - 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

Publication series

Name	Proceedings of SPIE - The International Society for Optical Engineering
Publisher	SPIE - Society of Photo-optical Instrumentation Engineers
ISSN (Print)	0277-786X

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

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Computer Science Applications
Applied Mathematics
Electrical and Electronic Engineering

Access to Document

10.1117/12.619509License: Unspecified

Cite this

Terentyev, D. A., & Malerba, L. (2005). Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. In Proceedings of SPIE: Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering (Vol. 5831, pp. 44-50). Article 09 (Proceedings of SPIE - The International Society for Optical Engineering).. https://doi.org/10.1117/12.619509

Terentyev, Dimitry A. ; Malerba, Lorenzo. / Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. Proceedings of SPIE: Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. Vol. 5831 St. Petersburg, Russian Federation, 2005. pp. 44-50 (Proceedings of SPIE - The International Society for Optical Engineering).

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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 α-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 analyzed 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 = "Diffusion, FeCr alloys, Molecular dynamics, Single self-interstitial",

author = "Terentyev, {Dimitry A.} and Lorenzo Malerba",

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",

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Terentyev, DA & Malerba, L 2005, Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. in Proceedings of SPIE: Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. vol. 5831, 09, Proceedings of SPIE - The International Society for Optical 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. https://doi.org/10.1117/12.619509

Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. / Terentyev, Dimitry A.; Malerba, Lorenzo.
Proceedings of SPIE: Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. Vol. 5831 St. Petersburg, Russian Federation, 2005. p. 44-50 09 (Proceedings of SPIE - The International Society for Optical Engineering).

Research output › peer-review

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

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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 α-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 analyzed 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 α-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 analyzed 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 - Diffusion

KW - FeCr alloys

KW - Molecular dynamics

KW - Single self-interstitial

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Terentyev DA, Malerba L. Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation. In Proceedings of SPIE: Eight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering. Vol. 5831. St. Petersburg, Russian Federation. 2005. p. 44-50. 09. (Proceedings of SPIE - The International Society for Optical Engineering). doi: 10.1117/12.619509