Search for dissertations about: "face-centered cubic structure"

Showing result 1 - 5 of 22 swedish dissertations containing the words face-centered cubic structure.

  2. 1. Ab initio Investigation of Face-centered cubic High-Entropy Alloys

    Author : Xun Sun; Levente Vitos; Torbjörn Björkman; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ab initio; high-entropy alloys; twinning; martensitic transformation; elastic properties; phase stability; 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

  4. 2. Simulation of lattice defacts im metals

    Author : Mattias Forsblom; KTH; []
    Keywords : lattice defect; dislocation; stacking fault; face-centered cubic structure; molecular dynamics; vibrational entropy;

    Abstract : .... READ MORE

  5. 3. Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations

    Author : Jailton Souza de Almeida; Rajeev Ahuja; Patrizia Monachesi; Uppsala universitet; []
    Keywords : Physics; Density Functional Theory; Electronic Structure; Phase Transitions; High Pressure; Optical Properties; Dielectric Functions; Semiconductors; Metals; Fysik;

    Abstract : In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. READ MORE

  6. 4. Spectroscopic and elastic properties in metallic systems from first-principles methods

    Author : Christian Asker; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : In this thesis, ab initio calculations on metallic systems are presented. The overall aim is to probe properties that are often considered to be difficult to obtain within the framework of density-functional theory. The aim has also been to chose problems and systems that are of a wider interest and not only a testbed for calculations. READ MORE

  7. 5. Effects of disorder in metallic systems from First-Principles calculations

    Author : Christian Asker; Igor Abrikosov; Jörg Neugebauer; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Iron; Nickel; Magnesium; Manganese; Molybdenum; Zirconium; Elastic Constants; High pressure; Earth s core; Density-functional theory; Ab-initio; First-Principles; Core-level shifts; Molecular Dynamics; Phonons; Dynamical Instability; Condensed matter physics; Kondenserade materiens fysik; Computational physics; Beräkningsfysik;

    Abstract : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. READ MORE