Methods are discussed for the explicit calculation of the excess thermodynamic properties of grain boundaries using molecular dynamics simulations in the NPT ensemble. Specific attention is focussed on techniques for the calculation of excess free energies. Results on the variation of interfacial free energy with misorientation are reported. In addition, observations of phase transitions among ...

Knowledge of the thermodynamic and kinetic properties of grain boundaries over the full range of crystallographic type will be of great interest and utility. This paper presents results for relative grain boundary energies and mobilities in Al foil which have been extracted from the geometry and crystallography of triple junctions. This approach is based on the assumption of local equilibrium o...

It is well known that grain boundary processes intercrystdline sliding and grain boundary migration make an important contribution to high temperature deformation of polycrystalline materials, particularly for metals. More recently, these processes have been correlated with the atomic structure of the boundaries. Our goal is to study sliding and migration of ice boundaries, with respect to temp...

In this study, a comprehensive investigation on nano-scale machining of polycrystalline copper structures is carried out by molecular dynamics (MD) simulation. Simulation cases are constructed to study the impacts of grain size, as well as various machining parameters. Six polycrystalline copper structures are produced, which have the corresponding equivalent grain sizes of 5.32, 6.70, 8.44, 13...

Symmetrical tilt and twist grain boundary structures have been simulated in bcc iron using a many-body potential of the Finnis-Sinclair form. Initial structures were relaxed to the local minimum energy configuration using molecular dynamics. The width and relative energies of the resulting grain boundaries have been calculated. Collision cascades have been initiated in the structure by impartin...

The electromigration behaviour of copper interconnects realized in damascene architecture indicates macroscopic and microscopic electromigration divergence sites. Macroscopic divergence sites exist at the cathode end of via bottoms where the barrier layer can be a blocking boundary for the electromigration flux. As microscopic divergence can be considered triple point sites of the grain boundar...