Sökning: "Pjotrs A. Žguns"
Hittade 2 avhandlingar innehållade orden Pjotrs A. Žguns.
1. Configurational Thermodynamics of the CeO2-Gd2O3 System : A Combined DFT, Cluster Expansion and Monte Carlo Approach to Bulk and Interfaces
Sammanfattning : In this thesis, we study the configurational thermodynamics of Ce1-xGdxO2-x/2 x ≤ 1 or CGO. We apply a combined Density Functional Theory (DFT), cluster expansion and Monte Carlo (MC) approach in which the configurational energy of CGO is described by means of the Ising-type Hamiltonian. LÄS MER
2. First Principles Modelling of Clean Energy Materials
Sammanfattning : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. LÄS MER