Sökning: "cluster expansions"

Visar resultat 1 - 5 av 10 avhandlingar innehållade orden cluster expansions.

1. 1. Atomic-scale investigation of interfacial structures in WC-Co at finite temperatures

   Författare :Erik Fransson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; complexions; phase diagrams; interfaces; force constants; cluster expansions; atomic-scale modeling; free energies; cemented carbides; WC--Co;

   Sammanfattning : WC-Co cemented carbides combine superb hardness with high toughness making them ideal for usage in high-speed machining of steels and in wear resistance tools. These excellent mechanical properties are to a large extent dependent on the microstructure and thus the interfacial properties of the material. LÄS MER

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

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

   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

4. 3. Atomic scale modeling of ordering phenomena

   Författare :Mattias Ångqvist; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; tungsten carbide; alloys; ordering phenomena; zeolites; inorganic clathrates; Cluster expansion; Monte Carlo;

   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

5. 4. Atomic scale modeling of ordering phenomena in inorganic clathrates

   Författare :Mattias Ångqvist; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; 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

7. 5. Unlocking the potential of a caged star: Thermoelectric quaternary clathrates

   Författare :Joakim Brorsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Monte Carlo; Boltzmann Transport; Inorganic clathrates; Thermoelectrics; Cluster expansion;

   Sammanfattning : Heat losses are an inevitable consequence of any energy conversion process, dictated by the second law of thermodynamics. This not only leads to an eternal struggle, via the pursuit of maximal efficiency, it also undermines our efforts to solve the two issues that pose the most significant challenges to modern society: climate change and the worlds surging energy need. LÄS MER