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 -