Search for dissertations about: "set ab-initio"

Showing result 1 - 5 of 25 swedish dissertations containing the words set ab-initio.

  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. 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

  6. 4. Prediction, Design and Determination of Protein Structures

    Author : Sebastian Rämisch; Biokemi och Strukturbiologi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; protein design; Rosetta; Fold-and-Dock; leucine rich repeat proteins; coiled-coils; molecular replacement; ab initio phasing; temperature stability; fluorescent proteins;

    Abstract : The three-dimensional structure of protein is encoded in its amino acid sequence. Modern structure prediction algorithms make it possible to predict the structure of small proteins using sequence information alone. READ MORE

  7. 5. Experimental and theoretical study of carbides in the Co-Cr-C system : Structure, alloying and stability

    Author : Bartek Kaplan; Malin Selleby; Jan Qvick; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : The research presented in this thesis explores the structure, alloying and stability of the carbides in the Co-Cr-C system by using the CALPHAD approach supported by experimental measurements and ab initio calculations.WC-Co based cemented carbide materials consist of hard WC grains and a ductile Co-based binder. READ MORE