Dimmer reference embedded atom method
Kunio Takahashi1 (
),
Tadao Onzawa
2
1,Dept. International Development Eng., Tokyo Institute of
Technology, 2-12-1 O-okayama, Meguro-ku, Tokyo 152-8552, Japan.
2Dept. Mechanical and Control Eng., Tokyo Institute of
Technology, 2-12-1 O-okayama, Meguro-ku, Tokyo 152-8552, Japan.
Embedded atom method (EAM) series (http:/www.eamers.org/) are methods to
calculate the energy of multi-atomic systems. They are expected for the
calculation of large systems because the methods are based on local density
approximation theory and use no eigenvalue calculation. In previous EAM
series, bulk structures are used as reference structure, therefore, they show
high applicability to bulky systems in principle. Recently, poor applicability
of them to cluster or molecular systems has been reported. In the present
study, dimmer is employed as the reference structure. Furthermore, the
embedding function is modified so that the embedding energy does not increase
with increasing electron density at equilibrium reference structure. In dimmer
reference EAM (DREAM), the energy can be calculated as a function of binding
energy, bond length, and other three parameters. Phase diagram at zero
temperature is calculated and the possibility of dimmer reference EAM (DREAM)
is discussed.