Journal
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
Volume 133, Issue 2, Pages 1207-1217Publisher
SPRINGER
DOI: 10.1007/s10973-018-7245-4
Keywords
Ni-Cu and Au-Ag nanoalloys; Surface segregation; Molecular dynamics; Thermodynamic simulation
Funding
- Ministry of Education and Science of the Russian Federation [3.5506.2017/BP]
- Russian Foundation for Basic Research [16-33-60171, 18-03-00132]
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An approach combining atomistic molecular dynamics (MD) and thermodynamic simulations has been applied to predict the distribution of components in binary Ni-Cu and Au-Ag nanoparticles consisting of 2000 atoms (of about 4 nm in size). The term 'thermodynamic simulation' has referred to solving, in some approximations, the Butler equation for a core-shell particle model. Both atomistic and thermodynamic approaches predict the surface segregation of Cu atoms in Ni-Cu nanoparticles and segregation of Ag to the surface of Au-Ag nanoalloys. Then, contrary to the Ni-Cu systems, some Au-Ag nanoparticles demonstrated an onion-like structure with the outer Ag monolayer. The results of MD and thermodynamic simulations agree with each other and with some available direct and indirect experimental data.
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