Daniel Schopf, Peter Brommer, Benjamin Frigan, Hans-Rainer Trebin
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.
View original:
http://arxiv.org/abs/1110.2038
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