• 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, ...
    • Atomistic simulations of thermodynamics and dissolution of iron-silicon phases in iron encasements 

      Tranås, Rasmus André (Master thesis, 2019)
      Målet med denne masteroppgaven er å bruke tetthets-funksjonal-teori sammen med en cluster-ekspansjons-metode, slik at jern-silisium legeringer på et statisk kubisk romsentrert gitter kan bli studert ved bruk av Monte ...
    • 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 ...
    • Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al <sub>2</sub> O <sub>3</sub> 

      Goncalves, Liliana PL; Wang, Jianguang; Vinati, Simone; Barborini, Emanuele; Wei, Xian-Kui; Heggen, Marc; Franco, Miguel; Sousa, Juliana PS; Petrovykh, Dmitri Y; Soares, Olívia Salomé Gonçalves Pinto; Kovnir, Kirill; Akola, Jaakko; Kolen'ko, Yury V (Peer reviewed; Journal article, 2019)
      The semi-hydrogenation of acetylene (C2H2 + H2 = C2H4, ΔH = −172 kJ mol−1) is a well-studied reaction that is important for purification of ethylene, C2H4, feed used in polyethylene production. Pd-based catalysts are most ...
    • Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide 

      Evans, Donald; Holstad, Theodor Secanell; Mosberg, Aleksander Buseth; Småbråten, Didrik Rene; Vullum, Per Erik; Dadlani, Anup; Shapovalov, Konstantin; Yan, Zewu; Bourret, Edith; Gao, David Zhe; Akola, Jaakko; Torgersen, Jan; Van Helvoort, Antonius; Selbach, Sverre Magnus; Meier, Dennis (Peer reviewed; Journal article, 2020)
      Utilizing quantum effects in complex oxides, such as magnetism, multiferroicity and superconductivity, requires atomic-level control of the material’s structure and composition. In contrast, the continuous conductivity ...
    • 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 ...
    • Dielectric Response of Phosphorene Subject to Strain 

      Isachsen, Erlend Elias (Master thesis, 2021)
      I denne avhandlingen presenteres en teoretisk studie av den dielektriske responsen for det to-dimensjonale (2D) materialet fosforén utsatt for deformasjon, med utgangspunkt i en effektiv lav-energi k∙p Hamilton-operator. ...
    • En DFT analyse på kobber basert metallisk-organisk dekomponerings blekk 

      Roven, Henrik (Master thesis, 2020)
      En ny generasjon av kobber basert elektronisk blekk har blitt nylig utviklet som dekomponeres til metallisk kobber under varme. Blekkene er basert på kobber format komplekser i en +2 oksidasjonstall, som reduseres til en ...
    • Generalization of the Recursive Green's Function Approach to Spin-Orbit Coupled Graphene 

      Hallaråker, Magnus Halvor (Master thesis, 2021)
      I denne avhandlingen har vi generalisert den Rekursive Green’s Funksjons-metoden for å studere ladning- og spinnstrømmer samt deres romfordeling i nanoflak av grafen. For å kunne simulere et realistisk system hvor ...
    • Highly ductile amorphous oxide at room temperature and high strain rate 

      Frankberg, Erkka J.; Kalikka, Janne; García Ferré, Francisco; Joly- Pottuz, Lucile; Salminen, Turkka; Hintikka, Jouko; Hokka, Mikko; Koneti, Siddardha; Douillard, Thierry; Le Saint, Bérangère; Kreiml, Patrice; Cordill, Megan J.; Epicier, Thierry; Stauffer, Douglas; Vanazzi, Matteo; Roiban, Lucian; Akola, Jaakko; Di Fonzo, Fabio; Levänen, Erkki (Journal article; Peer reviewed, 2019)
      Oxide glasses are an integral part of the modern world, but their usefulness can be limited by their characteristic brittleness at room temperature. We show that amorphous aluminum oxide can permanently deform without ...
    • Josephson effect in graphene bilayers with adjustable relative displacement 

      Alidoust, Mohammad; Jauho, Anti-pekka; Akola, Jaakko (Peer reviewed; Journal article, 2020)
      The Josephson current is investigated in a superconducting graphene bilayer where pristine graphene sheets can make in-plane or out-of-plane displacements with respect to each other. The superconductivity can be of an ...
    • Kinetic Monte Carlo simulations of the early stages of precipitation in Al-Mg-Si alloys using ab initio based activation energies 

      Nygård, Øystein Tormodsen (Master thesis, 2020)
      Kinetisk Monte Carlo simuleringer har blitt utført med bruk av to ulike uttrykk for aktiveringsenergiene med hensikt til å få bedre innsikt i kinetikken i den tidlige fasen av presipitering i Al-Mg-Si legeringer på atomnivå. ...
    • 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 Aluminum-Magnesium Alloys in a hexagonal close-packed Lattice based on the Cluster Expansion Method. 

      Ødegård, Olve Lyngved (Master thesis, 2018)
      By using the density-functional theory and adopting the approach of Kohn and Sham, together with the cluster expansion method for Monte Carlo simulations, aluminum-magnesium alloys on a hcp lattice have been studied. The ...
    • Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principles 

      Alidoust, Mohammad; Halterman, Klaus; Pan, Douxing; Willatzen, Morten; Akola, Jaakko (Peer reviewed; Journal article, 2020)
      Using the density functional theory of electronic structure, we compute the anisotropic dielectric response of bulk black phosphorus subject to strain. Employing the obtained permittivity tensor, we solve Maxwell’s equations ...
    • Structure and properties of densified silica glass: characterizing the order within disorder 

      Akola, Jaakko; Onodera, Yohei; Kohara, Shinji; Salmon, Philip S.; Hirata, Akihiko; Nishiyama, Norimasa; Kitani, Suguru; Zeidler, Anita; Shiga, Motoki; Masuno, Atsunobu; Inoue, Hiroyuki; Tahara, Shuta; Polidori, Analisa; Fischer, Henry E.; Mori, Tatsuya; Mori, Seiji; Kawaji, Hitoshi; Kolesnikov, Alexander I.; Stone, Matthew B.; Tucker, Matthew G.; McDonnell, Marshall T.; Hannon, Alex C.; Hiraoka, Yasuaki; Obayashi, Ippei; Nakamura, Takenobu; Fujii, Yasuhiro; Ohara, Koji; Taniguchi, Takashi; Sakata, Osami (Peer reviewed; Journal article, 2020)
      The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond ...
    • Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation 

      Ayodele, Olumide Bolarinwa; Cai, Rongsheng; Wang, Jianguang; Ziouani, Yasmine; Liang, Zhifu; Spadaro, Maria Chiara; Kovnir, Kirill; Arbiol, Jordi; Akola, Jaakko; Palmer, Richard E; Kolen'ko, Yury V (Journal article; Peer reviewed, 2019)
      Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ...
    • Synergistic Computational–Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation 

      Akola, Jaakko; Ayodele, Olumide Bolarinwa; Cai, Rongsheng; Wang, Jianguang; Ziouani, Yasmine; Liang, Zhifu; Spadaro, Maria Chiara; Kovnir, Kirill; Arbiol, Jordi; Palmer, Richard E; Kolen'ko, Yury V (Journal article; Peer reviewed, 2019)
      Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ...
    • The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers 

      Lolicato, Fabio; Joly, Loic; Martinez-Seara, Hector; Fragneto, Giovanna; Scoppola, Ernesto; Baldelli Bombelli, Francesca; Vattulainen, Ilpo; Akola, Jaakko; Maccarini, Marco (Journal article; Peer reviewed, 2019)
      Understanding the molecular mechanisms governing nanoparticle–membrane interactions is of prime importance for drug delivery and biomedical applications. Neutron reflectometry (NR) experiments are combined with atomistic ...