Molecular dynamics simulations of 1 0 1 0 /ψ tilt grain boundaries in ice

DI PRINZIO, CARLOS LEONARDO; PEREYRA, RODOLFO GUILLERMO

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

IOP PUBLISHING LTD

Lugar: Londres; Año: 2016 vol. 24 p. 1 - 10

0965-0393

In this paper, molecular dynamics simulations (MDS) of     symmetric tilt ice grain boundaries are presented. The MDS were carried out using the GROMACS v4.5.5 program, and the water molecules were described using the TIP5P-Ew model. The grain boundary energies, γgb, relative to those of the surface free energies, γs, were obtained as a function of the misorientation angle Ψ, and compared with the  values experimentally obtained. The results show a good correspondence between the experimental and simulated values. The planar density of coincidence sites at the grain boundary planes, Γ, was obtained as a function of ψ. The Γ values were compared with the simulated  values and a relation between the minimum of the simulatedvalues and the maximum of the Γ values was observed, suggesting that the CSL theory is a good starting point to detect low energy ice GBs.