Sökning: "ordering phenomena"

Visar resultat 1 - 5 av 15 avhandlingar innehållade orden ordering phenomena.

  1. 1. Atomic scale modeling of ordering phenomena

    Författare :Mattias Ångqvist; Chalmers University of Technology; []
    Nyckelord :Monte Carlo; ordering phenomena; tungsten carbide; inorganic clathrates; alloys; Cluster expansion; zeolites;

    Sammanfattning : Ordering phenomena in materials often have a crucial impact on materials properties. They are governed by the competition between entropy and energy. Accordingly simulating these aspects requires the construction of models that enable a computationally efficient exploration of the relevant configuration space. LÄS MER

  2. 2. Atomic scale modeling of ordering phenomena in inorganic clathrates

    Författare :Mattias Ångqvist; Chalmers University of Technology; []
    Nyckelord :ordering phenomena; Cluster expansion; Monte Carlo; Inorganic clathrates;

    Sammanfattning : Ordering phenomena in materials often have a crucial impact on materials properties. They are governed by the competition between entropy and energy. Accordingly simulating these aspects requires the construction of models that enable an computationally efficient exploration of the relevant configuration space. LÄS MER

  3. 3. First-principles investigations of ordering in binary alloys

    Författare :Moshiour Rahaman; Andrei Ruban; Staunton Julie; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; ordering; random; alloys;

    Sammanfattning : The aim of the thesis is to study ordering in binary alloys on the basis of first-principles or {\it ab-initio} techniques employing density functional theory (DFT). The ordering phenomena of materials are of crucial importance for technological applications. LÄS MER

  4. 4. Ordering in Crystalline Short-Chain Polymer Electrolytes

    Författare :Anti Liivat; Joseph Nordgren; Josh Thomas; Daniel Brandell; David Brown; Uppsala universitet; []
    Nyckelord :Atomic and molecular physics; polymer electrolytes; molecular dynamics; ionic conductivity; crystalline ordering; polymer chain length; smectic; nematic; Atom- och molekylfysik;

    Sammanfattning : Polymer electrolytes are the most obvious candidates for safe "all-solid" Li-ion batteries and other electrochemical devices. However, they still have relatively poor ionic conductivities, which limits their wider adoption in commercial applications. LÄS MER

  5. 5. Cooperative Lithium-Ion Insertion Mechanisms in Cathode Materials for Battery Applications

    Författare :Helen Björk; Tsutomo Ohzuku; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; Chemistry; Li-ion battery; cathode materials; single-crystal; X-ray diffraction; delithiation; superlattice; phase transformation; charge-ordering; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Sammanfattning : Understanding lithium-ion insertion/extraction mechanisms in battery electrode materials is of crucial importance in developing new materials with better cycling performance. In this thesis, these mechanisms are probed for two different potential cathode materials by a combination of electrochemical and single-crystal X-ray diffraction studies. LÄS MER