Search for dissertations about: "Configurational thermodynamics"

Found 5 swedish dissertations containing the words Configurational thermodynamics.

  2. 1. Configurational and Magnetic Interactions in Multicomponent Systems

    Author : Björn Alling; Igor A. Abrikosov; Lars Hultman; Stefan Blügel; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetic interactions; Configurational thermodynamics; Curie temperature; theoretical physics; magnetism; TiAlN; TiN; AlN; CrN; TiCrN; nitrides; NiMnSb; NiCuMnSb; Heusler alloys; spintronics; half-metallic; spinodal decomposition; first-principles; ab-initio; Magnetism; Magnetism;

    Abstract : 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. READ MORE

  4. 2. Configurational Thermodynamics of the CeO2-Gd2O3 System : A Combined DFT, Cluster Expansion and Monte Carlo Approach to Bulk and Interfaces

    Author : Pjotrs A. Žguns; Natalia V. Skorodumova; Andrei V. Ruban; María Verónica Ganduglia-Pirovano; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : 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. READ MORE

  5. 3. Designing metallic glasses : Alloying, properties, and degrees of freedom

    Author : Maciej Kaplan; Björgvin Hjörvarsson; Gunnar Pálsson; Jochen Schneider; Susanne Norgren; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; amorphous alloys; enthalpy of mixing; glass formation; thermal stability; thermodynamics; mechanical properties; corrosion resistance; hydrogen;

    Abstract : 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. READ MORE

  6. 4. First-principles study of configurational disorder in icosahedral boron-rich solids

    Author : Annop Ektarawong; Björn Alling; Sergei Simak; Lars Hultman; Biplab Sanyal; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : 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. READ MORE

  7. 5. Theoretical studies of the coupling between electronic, vibrational, configurational and structural effects in metal borides

    Author : Erik Johansson; Björn Alling; Johanna Rosén; Paul Erhart; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : 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. READ MORE