Sökning: "first principles molecular dynamics"

Visar resultat 6 - 10 av 46 avhandlingar innehållade orden first principles molecular dynamics.

  1. 6. Amorphous and crystalline functional materials from first principles

    Författare :Leyla Isaeva; Olle Eriksson; Jörg Neugebauer; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; first-principles theory; lattice dynamics; phase transitions; amorphous materials; tribology; ultrafast magnetism;

    Sammanfattning : This thesis deals with various functional materials from first-principles methods and is divided into two major parts according to the underlying atomic structure of the system under study. The first part of the thesis deals with the temperature-induced structural phase transitions in metallic  β'-AuZn and perovskite oxide LiOsO3. LÄS MER

  3. 7. Theoretical description of Ti and Ti alloys from first principles

    Författare :Natalia Skripnyak; Igor Abrikosov; Iryna Yakimenko; Sergey Simak; Zi-Kui Liu; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; T; Ti alloys; DFT; molecular dynamics; thermodynamic properties; elastic properties;

    Sammanfattning : Modern world is known for many advanced technologies and solutions to complex problems. Technical progress runs at high speed. In order to most effectively use materials, given to us by Nature, it is important to know their properties. To do laboratory experiments is often too expensive and time consuming. LÄS MER

  4. 8. Electronic Structure and Lattice Dynamics of Elements and Compounds

    Författare :Petros Souvatzis; Olle Eriksson; Anna Delin; Dario Alfé; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Atomic and molecular physics; electronic structure; lattice dynamics; first-principles theory; self-consistent lattice dynamical calculation; elasticity; super plasticity; electronic topological transition; equation of state; Atom- och molekylfysik;

    Sammanfattning : The elastic constants of Mg(1-x)AlxB2 have been calculated in the regime 0.... LÄS MER

  5. 9. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles

    Författare :Robert Johansson; Ralph Scheicher; Olle Eriksson; Rajeev Ahuja; Peter Mohn; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hydrogen; vanadium; zintl; laves; strain; diffusion; amorphous; dft; molecular dynamics; md; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx. LÄS MER

  7. 10. Theoretical Description of the Electron-Lattice Interaction in Molecular and Magnetic Crystals

    Författare :Elham Mozafari; Igor A. Abrikosov; Sven Stafström; George Malcolm Stocks; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular crystals; Charge transport; Polaron; Magnetic materials; Paramagnetic state; Molecular dynamics;

    Sammanfattning : Electron-lattice interactions are often considered not to play a major role in material's properties as they are assumed to be small, the second-order effects. However, this study shows the importance of taking these effects into account in the simulations. LÄS MER