Embedded atom method potentials for Al-Pd-Mn phases

Details Embedded atom method potentials for Al-Pd-Mn phases Embedded atom method potentials for Al-Pd-Mn phases

2011-10-10

arxiv.org/abs/1110.2038v2

Phys. Rev. B 85, 054201 (2012)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.85.054201

A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained, if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Xi-phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab-initio results with respect to stability and dynamics of the system.

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