Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys

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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.

Details

Original languageEnglish
Title of host publicationMaterials for Future Fusion and Fission Technologies
Place of PublicationWarrendale, PA, United States
Pages121-126
Volume1
StatePublished - Mar 2009
EventMaterials Research Society Fall Meeting - Boston, United States

Publication series

NameMaterials Research Society Symposium Proceedings
Number1125-R07-37

Conference

ConferenceMaterials Research Society Fall Meeting
CountryUnited States
CityBoston
Period2008-12-012008-12-05

Keywords

  • Thermodynamic properties, FeCr alloys

ID: 124752