As the dimensions of a structure shrink down towards nanometers, the structural mechanical response to loading deviates from what is observed at the macroscopic scale. This is due to a change in material properties stemming from the relative increase in number of surface atoms as compared to bulk atoms. Surface atoms lack some of their neighbours leading to energy states differing from bulk atoms due to lack of some atomic bonds. Also at a grain boundary the atomic lattice is disturbed and bonds between different lattice orientations must be formed.
The crucial thing for nano-structure are fatigue loading especially, damaged exerted due to irregularities. This investigation of metal fatigue will be undertaken using LAMMPS, VASP, ABINIT, Wien2k.