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Embedded atom method potentials for Al-Pd-Mn phases
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DOI：10.1103/PhysRevB.85.054201.png)
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Abstract
En 中文
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.
Keywords:
AB-INITIO DATA
QUASI-CRYSTAL
INTERATOMIC POTENTIALS
FCC METALS
MODELS
OPTIMIZATION
APPROXIMANT
LIQUID
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