Now showing items 1-6 of 6

  • Ab initio study of Ni2MnGa under shear deformation 

    Zelený, Martin; Straka, Ladislav; Sozinov, Alexei (EDP Sciences, 2015-12-07)
    The effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total ...
  • Ab initio study of properties of Co- and Cu- doped Ni-Mn-Ga alloys 

    Zelený, Martin; Sozinov, Alexei; Björkman, Torbjörn; Straka, Ladislav; Nieminen, Risto M. (Elsevier Ltd., 2015-11-06)
    The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. The energy difference between the ...
  • Electron Localizations in Alloy Exhibiting Nanotwinning 

    Zelený, Martin; Zemen, Jan; Veis, Martin; Král, Daniel; Straka, Ladislav; Heczko, Oleg (MDPI, 2019-09-05)
    In present work we have used firstprinciples calculations based on density functional theory (DFT) to simulate magneto-optical (MO) Kerr spectra for different phases of Ni2MnGa alloy: austenite, nonmodulated martensite ...
  • Extraordinary Response of H-Charged and H-Free Coherent Grain Boundaries in Nickel to Multiaxial Loading 

    Šesták, Petr; Černý, Miroslav; Zhang, Zhiliang; Pokluda, Jaroslav (Multidisciplinary Digital Publishing Institute, 2020-07-08)
    The cohesive strength of 3, v5, and v11 grain boundaries (GBs) in clean and hydrogen-segregated fcc nickel was systematically studied as a function of the superimposed transverse biaxial stresses using ab initio methods. ...
  • First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys 

    Janovec, Jozef; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg; Zelený, Martin (IOP Publishing, 2020-02-04)
    The effect of Zn doping on Ni-Mn-Ga magnetic shape memory alloy was studied by the first-principles calculations using exact muffin-tin orbital method in combination with the coherent-potential approximation and projector ...
  • Stress coupling effect on ideal shear strength: tungsten as a case study 

    Černý, Miroslav; Šesták, Petr; Pokluda, Jaroslav (Hindawi, 2016-12-05)
    Mechanical response of a perfect bcc tungsten crystal to a multiaxial loading was investigated from first principles. The multiaxial stress state consisted of the shear stress and a superimposed compressive triaxial stress ...