The Structure And Properties Of Cu-Ni Bimetallic Nanoparticles Use In Multi-Scale Simulation

Bimetallic nanoparticles attract more attention in the last few decades, which have excellent properties than pure metal nanoparticles. Bimetallic nanoparticles have special physical and chemical properties, for which it can be applied in chemical engineering and energy source and many other filed. Bimetallic nanoparticles have a various of changes owe to the different properties of the two metal atom which make up bimetallic nanoparticles. This various may enhance one or two special properties of bimetallic nanoparticles which attract more attention. This thesis involves in multi-scale simulation of Cu-Ni bimetallic nanoparticles by Monte Carlo (MC) simulation, VASP software and CP2K software. We can draw several conclusions via analysis results:1. Cu atom prefers to occupy the outer sphere of structure and Ni atoms prefer to occupy internal surface by analysis big and small Cu-Ni bimetallic nanoparticles. Cu atoms first occupy the peak site, then occupy edge site, then surface site, then inner site. In larger Cu-Ni bimetallic nanoparticles, Cu atom occupy center site is earlier than edge site. For small Cu-Ni bimetallic nanoparticles, Cu atom occupy center site is earlier than surface site.2. The pair distribution function of Cu-Ni bimetallic nanoparticles were obtained by use atomic pair distribution function for Cu-Ni bimetallic nanoparticles, which is written by our research group and analysis of PDFs.3. BOP code is used to calculate local bond order of Cu-Ni bimetallic nanoparticles. The results show that Cu-Ni bimetallic nanoparticle is liquid at 800K and 1200K, solid at 100K and 300K, solid-liquid at 500K.4. We calculate magnetic and density of state by using VASP software. The magnetic of Cu-Ni bimetallic nanoparticles mainly contribute by Ni atoms. Cu atom is obtained small magnetic by the effect of Ni atoms in Cu-Ni bimetallic nanoparticles system.