Department of Physics Clarkson University Physics Graduate Seminar
Ravi Ravi, graduate student (Advisor: Prof. Maria Gracheva)
Will speak on
Atomistic Model of Aluminum Nanoparticles: The Influence of Cooling Rate and Particle Size on Crystal Structure Abstract Nanoparticles are widely used across various industries, including automotive, aerospace, electronics, and construction, for various applications. We develop an atomistic model of a pure aluminium nanoparticle using molecular dynamics simulations to study the nanoparticle crystal structure. We compute the radial distribution function of the nanoparticle, which is a good match with the experimental data. Next, we refine our initial guess of the Lennard-Jones parameters by melting and recrystallizing the nanoparticle to improve accuracy of the model. We study the mechanical and physical properties of the aluminium nanoparticles and find that we can predict the bulk modulus of aluminium consistently with experimental data. We apply varying cooling rates to the nanoparticle to achieve a higher FCC fraction with a minimal HCP content within the nanoparticle. We analyse the energy change of the nanoparticle during crystallization at different temperatures as a function of time. We find that nanoparticle’s energy is at a minimum value after crystallization for the slowest cooling rate. We further study nanoparticles of varying sizes and cooling rates to analyse crystal structure composition at different temperatures and instances of time. We obtain the crystallization temperature of the Al nanoparticles of different size. Our results show that the FCC content is greater with the slowest cooling rate, and the FCC fraction increases with particle size. As a result, we create crystalline Al nanoparticles of various sizes for use in different simulations.
Friday, November 15th 2024 3:30 P.M. SC 344