title: Temperature and composition dependent structural evolution of AgPd bimetallic nanoparticle: phase diagram of (AgPd)151 nanoparticle.
abstract: We study the structural evolution of a 151 atom Ag-Pd bimetallic nanoparticle with composition and temperature. The solid-to-liquid transition region was investigated using molecular dynamics simulations with an improved collision method, and the solid-state structure of the nanoparticle was explored with a combination of molecular dynamics and density functional theory. Results show that an fcc-to-icosahedron transformation occurs at high temperature in all composition range and that a composition of nanoparticles concerns the atomic distribution of the (AgPd)151 nanoparticle. As a result, we constructed a phase diagram of the (AgPd)151 nanoparticle. Our phase diagram offers guidance on the application of Ag-Pd nanoparticles.
authors: Department of Materials Science and Engineering, KAIST, Gwahangno 335, Yuseong-gu, Daejeon 305-701 Korea.
authors: Hyun You
authors: HY
authors: Kim
authors: Da Hye
authors: DH
authors: Kim
authors: Hyuck Mo
authors: HM
authors: Lee
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods*; D010165:Palladium / Q000737:chemistry*; D010316:Particle Size; D044367:Phase Transition; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature
chemical_list: D046911:Macromolecular Substances; D012834:Silver; D010165:Palladium