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A. Redermeier, E. Kozeschnik:
"Interfacial free energies in the Fe_xCu_1-x system from Monte Carlo simulations";
Talk: ViCoM Young Researchers Meeting, Wien; 2014-04-22 - 2014-04-23.

In the present work, we present an efficient method, based on the Monte Carlo technique, to study the curvature and temperature dependence of the interfacial energy of small precipitates in the Fe-Cu system. In our approach, we describe the interaction energies between atoms with pair potentials, which are dependent on the local chemical environment. These energies serve as parameters to perform variance-constrained semi-grand-canonical Monte Carlo simulations. The results of the Monte Carlo simulations are used to calculate the interfacial energies in Fe-Cu alloys. Our MC-results on the curvature and temperature dependence of the interfacial energy are in qualitatively good accordance with results obtained from continuums-mechanical approaches.

Monte Carlo, interfacial free energy