Oh, Jung Soo Nam, Ho-Seok Choi, Jung-Hae Lee, Seung-Cheol 2024-01-20T12:32:02Z 2024-01-20T12:32:02Z 2021-09-04 2013-05 1598-9623 https://pubs.kist.re.kr/handle/201004/128130 The atom-arrangements in Pt-based bimetallic nanoalloys were predicted by the combined use of genetic algorithm (GA) and molecular dynamics (MD) simulations. The nanoparticles of these nanoalloys were assumed to be a 3.5 nm-diameter truncated octahedron with Pt and noble metals of fixed composition ratio of 1:1. For the GA, a Python code, which concurrently linked with the MD method that uses the embedded atom method inter-atomic potentials, was developed for the prediction of the atom arrangements in these bimetallic nanoalloys. Successfully, the GA calculation predicted the core-shell structures for both Pt-Ag and Pt-Au nanoalloy, but an onion-like multilayered core-shell structure for Pt-Cu nanoalloy. The structural characteristics in the bimetallic nanoalloy were mainly due to the differences in the surface energy and cohesive energy between Pt and the other alloying metal elements and their miscibility gap and so on. Briefly, the prediction performance was analyzed to show the superior searching ability of GA. English KOREAN INST METALS MATERIALS MOLECULAR-DYNAMICS SIMULATION GOLD NANOCLUSTERS GEOMETRY OPTIMIZATION SURFACE SEGREGATION AU CLUSTERS NANOPARTICLES STABILITY Prediction of atomic structure of Pt-based bimetallic nanoalloys by using genetic algorithm Article 10.1007/s12540-013-3020-z 1 METALS AND MATERIALS INTERNATIONAL, v.19, no.3, pp.513 - 518 METALS AND MATERIALS INTERNATIONAL 19 3 513 518 scie scopus kci ART001769085 000318413900018 2-s2.0-84878220115 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Article MOLECULAR-DYNAMICS SIMULATION GOLD NANOCLUSTERS GEOMETRY OPTIMIZATION SURFACE SEGREGATION AU CLUSTERS NANOPARTICLES STABILITY composites bonding ordering computer simulation genetic algorithm