Now showing items 1-9 of 9

    • Dislocation structure and mobility in hcp rare-gas solids: quantum versus classical 

      Sempere Llagostera, Santiago; Serra Tort, Ana María; Boronat Medico, Jordi; Cazorla Silva, Claudio (Multidisciplinary Digital Publishing Institute (MDPI), 2018-02-01)
      Article
      Open Access
      We study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp) structure by using classical simulation techniques. Our results are discussed in the light of ...
    • Elastic constants of incommensurate solid 4He from diffusion Monte Carlo simulations 

      Cazorla Silva, Claudio; Lutsyshyn, Yaroslav; Boronat Medico, Jordi (2013-06-28)
      Article
      Open Access
      We study the elastic properties of incommensurate solid 4He in the limit of zero temperature. Specifically, we calculate the pressure dependence of the five elastic constants (C11, C12, C13, C33, and C44), longitudinal and ...
    • First-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure 

      Cazorla Silva, Claudio; Boronat Medico, Jordi (2015-01-07)
      Article
      Open Access
      We present a first-principles computational study of solid He-4 at T = 0 K and pressures up to similar to 160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe ...
    • First-principles modeling of three-body interactions in highly compressed solid helium 

      Cazorla Silva, Claudio; Boronat Medico, Jordi (2015-12-31)
      Article
      Open Access
      We present a set of three-body interaction models based on the Slater-Kirkwood (SK) potential that are suitable for the study of the energy, structural, and elastic properties of solid He4 at high pressure. Our effective ...
    • Giant barocaloric effects over a wide temperature range in the superionic conductor AgI 

      Aznar Luque, Araceli; LLoveras, Pol; Romanini, Michela; Barrio Casado, María del; Tamarit Mur, José Luis; Cazorla Silva, Claudio; Errandonea Ponce, Daniel; Mathur, N.D.; Planes, Antoni; Moya, Xavier; Mañosa Carrera, Lluis (2017-11-29)
      Article
      Open Access
      Current interest in barocaloric effects has been stimulated by the discovery that these pressure-driven thermal changes can be giant near ferroic phase transitions in materials that display magnetic or electrical order. ...
    • H-2 physisorbed on graphane 

      Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (2013-06)
      Article
      Open Access
      We study the zero-temperature phase diagrams of H2 adsorbed on the three structures predicted for graphane (chair, boat and washboard graphane), using a diffusion Monte Carlo technique. Graphane is the hydrogenated version ...
    • Possible superfluidity of molecular hydrogen in a two-dimensional crystal phase of sodium 

      Cazorla Silva, Claudio; Boronat Medico, Jordi (2013-12-03)
      Article
      Open Access
      We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H 2 ) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular ...
    • The limit of mechanical stability in quantum crystals: a diffusion Monte Carlo study of solid He-4 

      Cazorla Silva, Claudio; Boronat Medico, Jordi (2015-07-01)
      Article
      Open Access
      We present a first-principles study of the energy and elastic properties of solid helium at pressures below the range in which it is energetically stable. We find that the limit of mechanical stability in hcp He is bar, ...
    • Zero-temperature phase diagram of D2 physisorbed on graphane 

      Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (Institute Of Physics Publishing Ltd, 2013-10-06)
      Article
      Restricted access - publisher's policy
      We determined the zero-temperature phase diagram of D2 physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally ...