Sökning: "Theoretical approach"

Visar resultat 1 - 5 av 2570 avhandlingar innehållade orden Theoretical approach.

  1. 1. The Effect of Boron in Metal Borides and BN : A Theoretical Approach

    Författare :Anna Pallas; Karin Larsson; Natalia Skorodumova; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

  3. 2. Theoretical Studies of Raman Scattering

    Författare :Abdelsalam Mohammed; Hans Ågren; Luciano Frediani; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : Different theoretical approaches have been presented in this thesis to study the Raman scattering effect. The first one is response theory applied up to third order of polarization, where the determination of α, β and γ is used to calculate linear Raman scattering (resonance Raman scattering (RRS) and normal Raman scattering (NRS)), hyper Raman scattering (HRS) and coherent anti-Stokes Raman scattering (CARS), respectively. LÄS MER

  4. 3. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  5. 4. Phase equilibria and thermodynamic properties of high-alloy tool steels : theoretical and experimental approach

    Författare :Johan Bratberg; John Ågren; Bengt Hallstedt; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; thermodynamic modelling; thermodynamic calculations; tool steels; high-speed steels; CALPHAD; Other materials science; Övrig teknisk materialvetenskap;

    Sammanfattning : The recent development of tool steels and high-speed steels has led to a significant increase in alloy additions, such as Co, Cr, Mo, N, V, and W. Knowledge about the phase relations in these multicomponent alloys, that is, the relative stability between different carbides or the solubility of different elements in the carbides and in the matrix phase, is essential for understanding the behaviour of these alloys in heat treatments. LÄS MER

  7. 5. Thermodynamic modelling of carbides in multicomponent systems : theoretical and experimental approach

    Författare :Andreas Markström; Bo Sundman; José Garcia; KTH; []
    Nyckelord :;

    Sammanfattning : This thesis concerns thermodynamic modeling of carbides in multicomponent systems. Focus has been made on systems interesting for cemented carbide production but the results are also useful for many other application were the material consist of different carbides, for example tool steels/high speed steels. LÄS MER