Search for dissertations about: "ab-initio model potentials"

Showing result 1 - 5 of 10 swedish dissertations containing the words ab-initio model potentials.

  2. 1. Ab initio Interlayer Potentials For Metals and Alloys

    Author : Fuyang Tian; Levente Vitos; Nanxian Chen; Docent Kalevi Kokko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Mobius inversion; Potentials; EMTO; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik;

    Abstract : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. READ MORE

  4. 2. Ab initio atomistic simulation of metals and multicomponent alloys

    Author : Fuyang Tian; Levente Vitos; Kalevi Kokko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

    Abstract : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). READ MORE

  5. 3. Towards a multiconfigurational description of the electronic structure in solids

    Author : Ernst Dennis Larsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Embedding; Solids; Ionic; ab-initio model potentials; multiconfigurational quantum chemistry; SCEPIC;

    Abstract : Materials of ionic crystals are ubiquitous in industrial chemistry.For example, materials such as cerium dioixde (CeO2) are used in both self-cleaning ovens and to clean exhaust fumes from cars.Other materials, such as titanium dioixde (TiO2) has been used in the solar-cell industry.So-called garnets are used in several lasers. READ MORE

  6. 4. Simulation of radiation damage in Fe and Fe-Cr

    Author : Christina Lagerstedt; Jan Wallenius; Cristophe Domain; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Abstract : Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. READ MORE

  7. 5. Modelling of Formation and Evolution of Defects and Precipitates in Fe-Cr Alloys of Reactor Relevance

    Author : Pär Olsson; Jan Källne; Jan Wallenius; Graeme Ackland; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Nuclear physics; Kärnfysik; Nuclear physics; Kärnfysik;

    Abstract : Fe-Cr alloys form the basis of many industrially important steels. Due to their excellent resistance to radiation induced swelling, ferritic steels are expected to be used for critical structural components in advanced nuclear systems, such as fast breeder reactors, accelerator driven systems and fusion reactors. READ MORE