Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys

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Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys. / Zhurkin, Evgeni E.; Pereira, Romain; Castin, Nicolas; Malerba, Lorenzo; Hou, Marc; Bonny, Giovanni (Peer reviewer).

Materials for Future Fusion and Fission Technologies. Vol. 1 Warrendale, PA, United States, 2009. p. 121-126 (Materials Research Society Symposium Proceedings; No. 1125-R07-37).

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

Harvard

Zhurkin, EE, Pereira, R, Castin, N, Malerba, L, Hou, M & Bonny, G 2009, Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys. in Materials for Future Fusion and Fission Technologies. vol. 1, Materials Research Society Symposium Proceedings, no. 1125-R07-37, Warrendale, PA, United States, pp. 121-126, Materials Research Society Fall Meeting, Boston, United States, 2008-12-01.

APA

Zhurkin, E. E., Pereira, R., Castin, N., Malerba, L., Hou, M., & Bonny, G. (2009). Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys. In Materials for Future Fusion and Fission Technologies (Vol. 1, pp. 121-126). (Materials Research Society Symposium Proceedings; No. 1125-R07-37)..

Vancouver

Zhurkin EE, Pereira R, Castin N, Malerba L, Hou M, Bonny G. Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys. In Materials for Future Fusion and Fission Technologies. Vol. 1. Warrendale, PA, United States. 2009. p. 121-126. (Materials Research Society Symposium Proceedings; 1125-R07-37).

Author

Zhurkin, Evgeni E. ; Pereira, Romain ; Castin, Nicolas ; Malerba, Lorenzo ; Hou, Marc ; Bonny, Giovanni. / Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys. Materials for Future Fusion and Fission Technologies. Vol. 1 Warrendale, PA, United States, 2009. pp. 121-126 (Materials Research Society Symposium Proceedings; 1125-R07-37).

Bibtex - Download

@inproceedings{950659161b424f7695d56c8acfc8d753,
title = "Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys",
abstract = "The Metropolis Monte Carlo (MMC) algorithm is a computational method to study equilibrium thermodynamic properties of a system at the atomic level. The algorithm accounts for all terms that contribute to defining the free energy difference between states: not only chemical, configurational and interfacial, but also due to strain fields and thermal vibrations. In this work, the MMC method with a two bands empirical many-body potential is used to predict the ordering properties of Fe1-xCrx alloys at various compositions and temperatures in the absence of defects. The particular goal of the work was to reveal the effect of atomic relaxations and vibrations on the phase diagram. It is found that vibrations and local relaxation effects contribute to lowering the order-disorder transition temperature by about 25 percent as compared to MMC predictions with a rigid lattice.",
keywords = "Thermodynamic properties, FeCr alloys",
author = "Zhurkin, {Evgeni E.} and Romain Pereira and Nicolas Castin and Lorenzo Malerba and Marc Hou and Giovanni Bonny",
note = "Score=3; Materials Research Society Fall Meeting ; Conference date: 01-12-2008 Through 05-12-2008",
year = "2009",
month = mar,
language = "English",
volume = "1",
series = "Materials Research Society Symposium Proceedings",
number = "1125-R07-37",
pages = "121--126",
booktitle = "Materials for Future Fusion and Fission Technologies",

}

RIS - Download

TY - GEN

T1 - Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys

AU - Zhurkin, Evgeni E.

AU - Pereira, Romain

AU - Castin, Nicolas

AU - Malerba, Lorenzo

AU - Hou, Marc

A2 - Bonny, Giovanni

N1 - Score=3

PY - 2009/3

Y1 - 2009/3

N2 - The Metropolis Monte Carlo (MMC) algorithm is a computational method to study equilibrium thermodynamic properties of a system at the atomic level. The algorithm accounts for all terms that contribute to defining the free energy difference between states: not only chemical, configurational and interfacial, but also due to strain fields and thermal vibrations. In this work, the MMC method with a two bands empirical many-body potential is used to predict the ordering properties of Fe1-xCrx alloys at various compositions and temperatures in the absence of defects. The particular goal of the work was to reveal the effect of atomic relaxations and vibrations on the phase diagram. It is found that vibrations and local relaxation effects contribute to lowering the order-disorder transition temperature by about 25 percent as compared to MMC predictions with a rigid lattice.

AB - The Metropolis Monte Carlo (MMC) algorithm is a computational method to study equilibrium thermodynamic properties of a system at the atomic level. The algorithm accounts for all terms that contribute to defining the free energy difference between states: not only chemical, configurational and interfacial, but also due to strain fields and thermal vibrations. In this work, the MMC method with a two bands empirical many-body potential is used to predict the ordering properties of Fe1-xCrx alloys at various compositions and temperatures in the absence of defects. The particular goal of the work was to reveal the effect of atomic relaxations and vibrations on the phase diagram. It is found that vibrations and local relaxation effects contribute to lowering the order-disorder transition temperature by about 25 percent as compared to MMC predictions with a rigid lattice.

KW - Thermodynamic properties

KW - FeCr alloys

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_101871

M3 - In-proceedings paper

VL - 1

T3 - Materials Research Society Symposium Proceedings

SP - 121

EP - 126

BT - Materials for Future Fusion and Fission Technologies

CY - Warrendale, PA, United States

T2 - Materials Research Society Fall Meeting

Y2 - 1 December 2008 through 5 December 2008

ER -

ID: 124752