Thermodynamic criteria for grain boundary melting; A molecular dynamics study.
01 January 1986
The occurrence of interface melting in various tilt boundaries between crystals of Lennard-Jones particles is predicted by a harmonic analysis of the ground state configurations. Interface excess free energies obtained in this way are extrapolated to the triplet point, and these values are compared with the crystal-melt excess free energy. The validity of the method is confirmed by direct comparisons with high temperature structures obtained by molecular dynamics techniques, and with excess free energies obtained from the same simulations. Systems containing boundaries that exhibit interface melting disorder at the melting point, whereas the others can be superheated.