The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with Finnis-Sinclair potential,analysed by means of radial distribution functions,coordination number,atomic en...The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with Finnis-Sinclair potential,analysed by means of radial distribution functions,coordination number,atomic energy and local crystalline order.The influence of the grain size on the nanocrystalline structure is studied.The results reveal that as the grain size is reduced,the grain boundary shows no significant structural difference,but the grain interior becomes more disordered,and their structural difference diminishes gradually;however,the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.展开更多
Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of ...Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of grain size on structure and diffusion properties of the nanograins. The results reveal that as the grain size is reduced, the fraction of grain surface increases significantly, and the surface width is approximately constant; the mean atomic energy of the surface increases distinctly, but that of the grain interior varies insignificantly; the diffusion coefficient is increased sharply, and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10 nm.展开更多
文摘The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with Finnis-Sinclair potential,analysed by means of radial distribution functions,coordination number,atomic energy and local crystalline order.The influence of the grain size on the nanocrystalline structure is studied.The results reveal that as the grain size is reduced,the grain boundary shows no significant structural difference,but the grain interior becomes more disordered,and their structural difference diminishes gradually;however,the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.
基金supported by the National Naturl Science Foundation of China(No.10172088)the Potdoctoral Saience Foundation of China
文摘Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of grain size on structure and diffusion properties of the nanograins. The results reveal that as the grain size is reduced, the fraction of grain surface increases significantly, and the surface width is approximately constant; the mean atomic energy of the surface increases distinctly, but that of the grain interior varies insignificantly; the diffusion coefficient is increased sharply, and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10 nm.
