• Atomistic simulations of early stage clusters in Al-Mg alloys 

      Kleiven, David; Ødegård, Olve Lyngved; Laasonen, Kari; Akola, Jaakko (Peer reviewed; Journal article, 2019)
      The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy ( meV/atom). The atomistic simulations are used to model the AlMg phase diagram, ...
    • Atomistic simulations of early stage clusters in AlMg alloys 

      Kleiven, David; Akola, Jaakko; Ødegård, Olve Lyngved; Laasonen, Kari (Journal article; Peer reviewed, 2018)
      The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy ( meV/atom). The atomistic simulations are used to model the AlMg phase diagram, ...
    • CLEASE: a versatile and user-friendly implementation of cluster expansion method 

      Chang, Jin Hyun; Kleiven, David; Melander, Marko; Akola, Jaakko; Garcia-Lastra, Juan Maria; Vegge, Tejs (Journal article; Peer reviewed, 2019)
      Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an ...
    • Density functional simulations of pressurized Mg-Zn and Al-Zn alloys 

      Alidoust, Mohammad; Kleiven, David; Akola, Jaakko (Peer reviewed; Journal article, 2020)
      Binary Mg-Zn and Al-Zn alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (hcp) and face-centered-cubic (fcc) lattices ...
    • Precipitate formation in aluminium alloys: Multi-scale modelling approach 

      Kleiven, David; Akola, Jaakko (Peer reviewed; Journal article, 2020)
      Ternary Al–Mg–Si alloys have been modelled based on a multi-scale approach that spans across atomistic and mesoscale models and uses theoretically determined parameters. First, a cluster expansion model for total energy ...
    • Simulations of X-ray Propagation in Guiding Structures and Light Scattering From Coccoliths Using Finite Difference Methods 

      Kleiven, David (Master thesis, 2017)
      This thesis consists of two major parts. First, future applications of waveguides in the X- ray regime has been studied numerically. The second part is devoted to the study of light scattering from calcite shells from ...