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THE INFLUENCE OF GRAIN SIZE AND TEMPERATURE ON THE MECHANICAL DEFORMATION OF NANOCRYSTALLINE MATERIALS: MOLECULAR DYNAMICS SIMULATION
Authors:Wen Yu-hu  Zhou Fu-xin and Liu Yue-wu
Institution:State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, China
Abstract:Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.
Keywords:nanocrystalline materials  mechanical properties  molecular dynamics
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