The variety of emerging simulation methods and improved computational power advance the understanding in nanometals as a good compensation of the experiments. In this paper, the first principle methods are discussed, especially as a useful combination of the classical molecular dynamics, to overcome the disadvantages of the latter method. Two examples are given as: the nucleation of the {10-12} deformation twinning in magnesium, and the screw dislocation core structure with/without hydrogen in tungsten.
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