Abstract

DI PRINZIO, C.L; PEREYRA, R; DRUETTA, E  and  NASELLO, O.B. Aplication of molecular dinamics simulation on relative grain boundary energy in ice. An. AFA [online]. 2015, vol.26, n.4, pp.181-185. ISSN 0327-358X.

In this work the energies of the ice grain boundary and of the ice surface were calculated by molecular dynamics simulations for symmetric grain boundaries with different crystalline disorientations.. The relative grain boundary energy is obtained as the ratio of the energies of the ice grain boundary and of the ice surface. The ice samples used in the simulations had disorientation around the axis and the disorientation angle 0 in the range [0°, 180°]. The results were compared successfully with experimental relative energies measured in pure ice symmetrical grain boundaries by confocal microscopy, using plastic replicas.

Keywords : Ice; Molecular Dynamics; Gromacs; Grain boundary; Surface energy.

        · abstract in Spanish     · text in Spanish     · Spanish ( pdf )