Sökning: "alloy cluster expansions"

Hittade 3 avhandlingar innehållade orden alloy cluster expansions.

  1. 1. There Is an Alloy at the End of the Rainbow: Structure and Optical Properties From Bulk to Nano

    Författare :Magnus Rahm; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; ENGINEERING AND TECHNOLOGY; alloy cluster expansions; thermodynamics; alloys; hydrides; dielectric functions; nanoalloys; optical properties;

    Sammanfattning : Mixing different chemical species and decreasing dimensions to the nanoscale are two powerful approaches for improving materials. In both cases new properties emerge, and structure, composition, and chemical ordering can be tuned to tailor materials for specific purposes. LÄS MER

  2. 2. 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

  3. 3. 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