Browsing by Author "Loyola, Claudia"

Now showing items 1-7 of 7

    • Alternative search strategy for minimal energy nanocluster structures: The case of rhodium, palladium, and silver 
      Rogan Castillo, José; García, Griselda; Loyola, Claudia; Orellana, W.; Ramírez, Ricardo; Kiwi Tichauer, Miguel (AMER INST PHYSICS, 2006-12-07)
      An alternative strategy to find the minimal energy structure of nanoclusters is presented and implemented. We use it to determine the structure of metallic clusters. It consists in an unbiased search, with a global minimum ...
    • Atomistic study of vibrational properties of gamma-Al(2)O(3) 
      Loyola, Claudia; Menéndez Proupin, Eduardo; Gutiérrez Gallardo, Gonzalo (SPRINGER, 2010-04)
      A study of the vibrational density of states (DOS) of c-Al2O3 is presented. Four structural models from the recent literature are considered: vacant spinel model and three nonspinel models. The vacant spinel and one ...
    • Computer simulation study of amorphous compounds: structural and vibrational properties 
      Gutiérrez Gallardo, Gonzalo; Menéndez Proupin, Eduardo; Loyola, Claudia; Peralta, Joaquín; Davis, Sergio (SPRINGER, 2010-05-15)
      Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, ...
    • A GPU enhanced approach to identify atomic vacancies in solid materials 
      Peralta, Joaquín; Loyola, Claudia; Davis, Sergio (Elsevier, 2015)
      Identification of vacancies in atomic structures plays a crucial role in the characterization of a material, from structural to dynamical properties. In this work we introduce a computationally improved vacancy recognition ...
    • Onset of failure in argon by the effect of a shockwave: A molecular dynamics study 
      Loyola, Claudia; Davis, Sergio; Peralta, Joaquín; Gutiérrez Gallardo, Gonzalo (ELSEVIER SCIENCE BV, 2010-06-26)
      Molecular dynamic simulations of shockwaves in solid argon were performed. The simulation cell contains 51,840 atoms at 5 K interacting by means of a pairwise potential. The shockwave itself was introduced explicitly in ...
    • Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code 
      Davis, Sergio; Loyola, Claudia; González, Felipe; Peralta, Joaquín (ELSEVIER SCIENCE BV, 2010-08-25)
      Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD) code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk crystalline solids, ...
    • Structural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A ... 
      Valencia Balvín, Camilo; Loyola, Claudia; Osorio Guillén, Jorge; Gutiérrez Gallardo, Gonzalo (Elsevier B.V., 2010-09-30)
      Molecular dynamics simulations for the crystal,amorphous and liquid Cu46Zr54 alloy werecarriedout on asystemwithupto2000particles,usingapairwisepotentialoftheRosato–Guillope–Legrandtype. All simulationsweredoneinthemic ...