Temperature and Doping Effect on Thermal Conductivity of Copper–Gold Icosahedral Bimetallic Nanoclusters and Bulk Structures
作者： Farid Taherkhani , Zohreh Parviz , Hamed Akbarzadeh , Alessandro Fortunelli
DOI: 10.1021/JP512832B
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摘要: Molecular dynamics simulations based on analytic potentials are performed to investigate the coefficient of thermal conductivity (CTC) gold–copper (Au–Cu) nanoclusters with 55 atoms and icosahedral (Ih) structure at different compositions via a Green–Kubo formalism, results compared corresponding quantities for bulk systems. The temperature dependence CTC is considered both AuCu systems in 40 K < T 273 range. For systems, our excellent agreement experiment show that decreases range K, whereas it increases same Au–Cu alloys. Cu mole fraction investigated, plateau found as function copper doping. Heat transfer pure gold occur mostly phonon mechanism, copper–gold alloys diffusion mechanism ...
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