Search for dissertations about: "lattice dynamics"

Showing result 21 - 25 of 128 swedish dissertations containing the words lattice dynamics.

  2. 21. Understanding Physical Reality via Virtual Experiments

    Author : Sergiu Arapan; Rajeev Ahuja; Börje Johansson; Chris Pickard; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functional theory; ab initio calculations; electronic structure; lattice dynamics; high-pressure phase transitions; high-temperature phase transitions; incommensurate structures; Condensed matter physics; Kondenserade materiens fysik;

    Abstract : In this thesis I have studied some problems of condensed matter at high pressures and temperatures by means of numerical simulations based on Density Functional Theory (DFT).The stability of MgCO3 and CaCO3 carbonates at the Earth's mantle conditions may play an important role in the global carbon cycle through the subduction of the oceanic crust. READ MORE

  4. 22. Atomistic simulations of lattice defects

    Author : Mattias Forsblom; Grimvall Göran; Kai Nordlund; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical physics; Teoretisk fysik; Physics; Fysik;

    Abstract : Mechanical properties of solids are governed by crystal imperfections. Computational materials science is largely concerned with the modelling of such defects, e.g. their formation, migration, and interaction energies. READ MORE

  5. 23. Amorphous and crystalline functional materials from first principles

    Author : Leyla Isaeva; Olle Eriksson; Jörg Neugebauer; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; first-principles theory; lattice dynamics; phase transitions; amorphous materials; tribology; ultrafast magnetism;

    Abstract : This thesis deals with various functional materials from first-principles methods and is divided into two major parts according to the underlying atomic structure of the system under study. The first part of the thesis deals with the temperature-induced structural phase transitions in metallic  β'-AuZn and perovskite oxide LiOsO3. READ MORE

  6. 24. Vibrations in solids : From first principles lattice dynamics to high temperature phase stability

    Author : Nina Shulumba; Magnus Odén; Igor Abrikosov; Frank Mücklich; Matteo Calandra; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis I introduce a new method for calculating the temperature dependent vibrational contribution to the free energy of a substitutionally disordered alloy that accounts for anharmonicity at high temperatures. This method exploits the underlying crystal symmetries in an alloy to make the calculations tractable. READ MORE

  7. 25. Complex Systems in Urban Growth

    Author : Claes Andersson; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; lattice models; urban dynamics; urban growth; compex systems;

    Abstract : .... READ MORE