α-α' phase separation in Fe-Cr alloys and its impact on mechanical properties: An atomistic study

Giovanni Bonny; Dmitry Terentyev; Lorenzo Malerba; Enrico Lucon

α-α' phase separation in Fe-Cr alloys and its impact on mechanical properties: An atomistic study

Giovanni Bonny, Dmitry Terentyev, Lorenzo Malerba, Enrico Lucon

Research output › peer-review

Abstract

In this work atomistic kinetic Monte Carlo is applied to simulate thermal ageing of binary Fe-Cr alloys, where a description of the atomic interactions is provided by semi-empirical interatomic potentials, fitted to density functional theory data. We performed our studies varying the Cr content in the range of 12-21 at.% Cr in the temperature range 600-900K. The evolution of the phase separation process is characterised in terms of density and mean size of the formed precipitates, allowing for the estimation of the critical size for stable precipitates. The obtained results are compared with experimental works.

Original language	English
Title of host publication	Tackling Materials Complexities via Computational Science
Place of Publication	Tallahassee, Florida, United States
Pages	293-296
Volume	1
State	Published - 27 Oct 2008
Event	Fourth International Conference on Multiscale Materials Modeling - The Department of Scientific Computing, Florida State University, Tallahassee, Florida Duration: 27 Oct 2008 → 31 Oct 2008

Conference

Conference	Fourth International Conference on Multiscale Materials Modeling
Country/Territory	United States
City	Tallahassee, Florida
Period	2008-10-27 → 2008-10-31

Cite this

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title = "α-α' phase separation in Fe-Cr alloys and its impact on mechanical properties: An atomistic study",

abstract = "In this work atomistic kinetic Monte Carlo is applied to simulate thermal ageing of binary Fe-Cr alloys, where a description of the atomic interactions is provided by semi-empirical interatomic potentials, fitted to density functional theory data. We performed our studies varying the Cr content in the range of 12-21 at.% Cr in the temperature range 600-900K. The evolution of the phase separation process is characterised in terms of density and mean size of the formed precipitates, allowing for the estimation of the critical size for stable precipitates. The obtained results are compared with experimental works.",

keywords = "Atomistic simulations, Fe-Cr, Precipitation, Ageing",

author = "Giovanni Bonny and Dmitry Terentyev and Lorenzo Malerba and Enrico Lucon",

note = "Score = 1; Fourth International Conference on Multiscale Materials Modeling ; Conference date: 27-10-2008 Through 31-10-2008",

year = "2008",

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Bonny, G , Terentyev, D, Malerba, L & Lucon, E 2008, α-α' phase separation in Fe-Cr alloys and its impact on mechanical properties: An atomistic study. in Tackling Materials Complexities via Computational Science. vol. 1, Tallahassee, Florida, United States, pp. 293-296, Fourth International Conference on Multiscale Materials Modeling, Tallahassee, Florida, United States, 2008-10-27.

TY - GEN

T1 - α-α' phase separation in Fe-Cr alloys and its impact on mechanical properties: An atomistic study

AU - Bonny, Giovanni

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

A2 - Lucon, Enrico

N1 - Score = 1

PY - 2008/10/27

Y1 - 2008/10/27

N2 - In this work atomistic kinetic Monte Carlo is applied to simulate thermal ageing of binary Fe-Cr alloys, where a description of the atomic interactions is provided by semi-empirical interatomic potentials, fitted to density functional theory data. We performed our studies varying the Cr content in the range of 12-21 at.% Cr in the temperature range 600-900K. The evolution of the phase separation process is characterised in terms of density and mean size of the formed precipitates, allowing for the estimation of the critical size for stable precipitates. The obtained results are compared with experimental works.

AB - In this work atomistic kinetic Monte Carlo is applied to simulate thermal ageing of binary Fe-Cr alloys, where a description of the atomic interactions is provided by semi-empirical interatomic potentials, fitted to density functional theory data. We performed our studies varying the Cr content in the range of 12-21 at.% Cr in the temperature range 600-900K. The evolution of the phase separation process is characterised in terms of density and mean size of the formed precipitates, allowing for the estimation of the critical size for stable precipitates. The obtained results are compared with experimental works.

KW - Atomistic simulations

KW - Fe-Cr

KW - Precipitation

KW - Ageing

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_92009

UR - http://knowledgecentre.sckcen.be/so2/bibref/5228

M3 - In-proceedings paper

SN - 978-0-615-24781-6

VL - 1

SP - 293

EP - 296

BT - Tackling Materials Complexities via Computational Science

CY - Tallahassee, Florida, United States

T2 - Fourth International Conference on Multiscale Materials Modeling

Y2 - 27 October 2008 through 31 October 2008

ER -