Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems
JS Kim and D Seol and J Ji and HS Jang and Y Kim and BJ Lee, CALPHAD- COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 59, 131-141 (2017).
Interatomic potentials for Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAN) formalism. The parameters of pure Mo have also been newly developed to solve a problem in the previous 2NN MEAM potential in which the sigma and alpha-Mn structures become more stable than the bcc structure. The potentials reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations. The applicability of the developed potentials to atomistic investigations for the shape and atomic configuration of Pt bimetallic nanoparticles is demonstrated.
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