Search for dissertations about: "Configurational thermodynamics"

Found 3 swedish dissertations containing the words Configurational thermodynamics.

  1. 1. Configurational and Magnetic Interactions in Multicomponent Systems

    University dissertation from Linköping : Linköpings Universitet

    Author : Björn Alling; Igor A. Abrikosov; Lars Hultman; Stefan Blügel; [2010]
    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; NATURAL SCIENCES Physics Condensed matter physics Magnetism; NATURVETENSKAP Fysik Kondenserade materiens fysik 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

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Pjotrs A. Žguns; Natalia V. Skorodumova; Andrei V. Ruban; María Verónica Ganduglia-Pirovano; [2018]

    Abstract : In this thesis, we study the configurational thermodynamics of Ce1-xGdxO2-x/2x ≤ 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

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

    University dissertation from Linköping : Linköping University Electronic Press

    Author : Annop Ektarawong; Björn Alling; Sergei Simak; Lars Hultman; Biplab Sanyal; [2015]

    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