Sökning: "Configurational thermodynamics"
Hittade 5 avhandlingar innehållade orden Configurational thermodynamics.
1. Configurational and Magnetic Interactions in Multicomponent Systems
Sammanfattning : This thesis is a theoretical study of configurational and magnetic interactions in multicomponent solids. These interactions are the projections onto the configurational and magnetic degrees of freedom of the underlying electronic quantum mechanical system, and can be used to model, explain and predict the properties of materials. LÄS MER
2. 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
3. Designing metallic glasses : Alloying, properties, and degrees of freedom
Sammanfattning : The present design rules for metallic glasses with respect to glass formation, thermal stability (resistance to crystallisation), and material properties can still be improved. A main design rule is to use thermodynamic calculations to determine the composition of eutectic points in the phase space. LÄS MER
4. First-principles study of configurational disorder in icosahedral boron-rich solids
Sammanfattning : This thesis is a theoretical study of configurationally disordered icosahedral boronrich solids, in particular boron carbides, using density functional theory and alloy theory. The goal is to resolve discrepancies, regarding the properties of boron carbides, between experiments and previous theoretical calculations which have been a controversial issue in the field of icosahedral boron-rich solids. LÄS MER
5. Theoretical studies of the coupling between electronic, vibrational, configurational and structural effects in metal borides
Sammanfattning : This thesis addresses theoretical studies of the coupling between electronic, vibrational, configurational and structural degrees of freedom in metal borides. The effect of external conditions of temperature, pressure and composition on the interplay between internal degrees of freedom is investigated. LÄS MER