Search for dissertations about: "Ab initio calculation"

Showing result 1 - 5 of 32 swedish dissertations containing the words Ab initio calculation.

  2. 1. Ab initio modelling of alkali-ion battery electrolyte properties

    Author : Erlendur Jonsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Batteries; sodium salts; lithium salts; ab initio; DFT; electrolytes; anions;

    Abstract : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. READ MORE

  4. 2. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations

    Author : Ramon Cardias Alves de Almeida; Olle Eriksson; Anders Bergman; Attila Szilva; R. B. Muniz; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; exchange interactions; non-collinear magnetism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE

  5. 3. Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys

    Author : Xun Sun; Levente Vitos; Andreas Blomqvist; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; High-entropy alloys; Phase stability; Elastic anisotropy; Brittle ductile transition; Pugh criterion; First-principles calculation; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. READ MORE

  6. 4. ICME guided study of mass transport in production and application of cemented carbides

    Author : Armin Salmasi; Henrik Larsson; Lars Höglund; Andreas Blomqvist; Joakim Odqvist; John Ågren; José Garcia; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; cemented carbides; non-homogeneous structures; liquid phase migration; ICME; CALPHAD; materials design; viscosity; diffusion; mass transport; thermodynamics; kinetics; ab-initio; Materials Science and Engineering; Teknisk materialvetenskap;

    Abstract : Cemented carbides are metallic composites consisting of a WC hard phase and a ductile binder, usually Co-based, produced by powder metallurgy and sintering. Cemented carbides are an essential part of modern material and manufacturing processes. READ MORE

  7. 5. Thermodynamic and Kinetic Investigation of the Fe-Cr-Ni System Driven by Engineering Applications

    Author : Wei Xiong; Malin Selleby; John Ågren; Byeong-Joo Lee; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; phase transformation; magnetism; spinodal decomposition; stainless steel; low temperature CALPHAD; phase field; ab initio; atom probe tomography; calorimetry; SRA - E-vetenskap SeRC ; SRA - E-Science SeRC ; SRA - Energy; SRA - Energi;

    Abstract : This work is a thermodynamic and kinetic study of the Fe-Cr-Ni system as the core of stainless steels. The Fe-Cr, Fe-Ni and Cr-Ni systems were studied intensively using both computational and experimental techniques, including CALPHAD (CALculation of PHAse Diagrams), phase field simulation, ab initio modeling, calorimetry, and atom probe tomography. READ MORE