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Elastic deformation behavior and microstructure evolution of single crystal nickel nanowire in tensile test along [0 0 1] orientation

Elastic deformation behavior and microstructure evolution of single crystal nickel nanowire in tensile test have been investigated using molecular dynamics simulations. When the temperature is above 300 K, the deformation of nanowire is inhomogeneous in the elastic stage. It can generate a kind of (body‐centered cubic)‐like structure within the material to guide the elastic deformation, rather than the uniform deformation of all the atoms. The (body‐centered cubic)‐like structure will transform to be a body‐centered cubic structure gradually with the increasing of strain and will revert to be a face‐centered cubic structure when the twin crystal appears. The formation of (body‐centered cubic)‐like structure could reduce the density of the material to resist deformation. Besides, the (body‐centered cubic)‐like structure increase with increasing of strain or temperature, and they will gather together to reduce the interface energy. Our conclusion also can be proved by the radial distribution functions g(r).