分子动力学模拟纳米晶cuni结构变形机制-molecular dynamics simulation of deformation mechanism of nanocrystalline cuni structure.docxVIP

AbstractCu/Ni materials have attracted considerable attention owing to their outstanding mechanical properties such as corrosion resistance, anti-fouling performance, excellent electrocatalytic activity, good wear resistance and high tensile strength. In fact, in recent years many researchers performed intensive studies on the magnetic properties, hardness, Young’s modulus of nanocrystalline Cu/Ni systems, which can be tailored by varying the percentage of Ni composition. However, owing to the difficult to identify and characterize the process of impact loading, the ductile failure micromechanisms of nanocrystalline metals resulting from grain boundary sliding, dislocation pileups and void nucleation are not clearly understood. In this manuscript, molecular dynamics simulations are carried out to investigate the properties of void evolution, the deformation behaviors and mechanical properties of nanocrystalline Cu and Cu/Ni materials under conditions of tensile strain for the purpose of predicting and designing material features. The following main researches can be drawn:Firstly, the investigation of nanocrystalline Cu samples with and without a pre-existing void under both uniaxial and triaxial tensile straining were performed to study their mechanical properties. The nucleation and aggregation of voids in a simulation system without a pre-existing void was similar to the formation and gathering of clouds; whereas, in the case of a sample with a pre-existing void, few voids emerged beside the pre-existing void, at which dislocations were preferentially nucleated. In the process of deformation by continuous straining, the tip at the pre-existing void became blunt, however, no nucleation and propagation of crack could be observed even though the specimens were highly stressed. It has been found that the presence of a pre-existing void greatly influenced the mechanical properties of nanocrystalline materials.Secondly, the method of molecular dynamics has been carried