Atomistic Computer Simulations of FePt Nanoparticles.
Technische Universität, Darmstadt
[Ph.D. Thesis], (2007)
Available under Creative Commons Attribution Non-commercial No Derivatives, 2.5.
Download (3MB) | Preview
|Item Type:||Ph.D. Thesis|
|Title:||Atomistic Computer Simulations of FePt Nanoparticles|
In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the kinetics of the ordering transition in FePt nanoparticles is finally investigated by assessing the contributions of surface and volume diffusion.
|Place of Publication:||Darmstadt|
|Uncontrolled Keywords:||nanoparticle, simulation, phase transition, size dependence|
|Divisions:||11 Department of Materials and Earth Sciences|
|Date Deposited:||17 Oct 2008 09:22|
|Last Modified:||10 Dec 2012 10:10|
|Referees:||Hahn, Prof. Dr. Horst|
|Advisors:||Albe, Prof. Dr. Karsten|
|Refereed:||7 February 2007|