The melting of B2-AlNi: Computer simulation studies

Jürgen Horbach

Johannes Gutenberg-Universität Mainz, Institut für Physik, Mainz, Germany

Authors: J. Horbach, A. Kerrache, K. Binder

We use extensive molecular dynamics computer simulation to study the melting of the intermetallic phase B2-AlNi at constant pressure (p=0). As a model potential we use an EAM potential that has been recently proposed by Mishin et al. [Phys. Rev. B 65, 224114 (2002)]. In order to determine the melting temperature of B2-AlNi, an AlNi mixture in an elongated simulation box is prepared where the B2 crystal in the central region is separated from the liquid phase by two interfaces (periodic boundary conditions are assumed in all three Cartesian directions). The melting temperature is estimated from the temperature dependence of the interface motion towards the crystal or the liquid phase: at the melting temperature neither the crystal nor the liquid region grows. We find that the resulting melting temperature is about 20% below the experimental value. The anisotropy of the solid-liquid interface is studied by calculating kinetic coefficients and other static and dynamic quantities for different orientations of the crystal. All these properties are discussed in the context of a possible multiscale modeling.

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