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RESEARCH PRODUCT

Monte Carlo Simulations of Body Centered Cubic Alloys

Kurt BinderFriederike Schmid

subject

Materials scienceCondensed matter physicsMagnetismMonte Carlo methodchemistry.chemical_elementCubic crystal systemMetallic alloysymbols.namesakechemistrySurface fieldAluminiumsymbolsHamiltonian (quantum mechanics)Phase diagram

description

We illustrate the use of Monte Carlo simulations in the study of order-disorder phenomena in metallic alloys by presenting detailed work on a fairly realistic lattice model for iron aluminum. The model has been constructed based on recent measurements of effective interaction parameters and includes a description of the magnetism of iron within a Heisenberg Hamiltonian. We show that it reproduces the bulk phase diagram in a qualitatively correct way. Then internal antiphase boundaries and free surfaces in the (100)-direction are studied. An interfacial roughening transition is predicted as well as critical broadening of the profiles as the bulk approaches a second order transition. Nonstoechiometry with respect to perfect bulk ordering is shown to induce interfacial enrichment and under certain circumstances an ordering surface field.

yearjournalcountryeditionlanguage
1994-01-01
https://doi.org/10.1007/978-94-011-1092-1_29