Using the molecular dynamics simulation method, the microstructure of the distortion region near the curved amorphous-like grain boundary in nano-NiAl alloy is studied. The results show that due to the internal elasti...Using the molecular dynamics simulation method, the microstructure of the distortion region near the curved amorphous-like grain boundary in nano-NiAl alloy is studied. The results show that due to the internal elastic force of the high-energy grain boundary, a distortion layer exists between the grain and grain boundary. The lattice expansion and the decreasing structure factor are observed in this region. The stacking fault in samples with a grain size of 3.8 nm is clearly observed across the distortion region at the site very close to the grain. The inItuences of different grain sizes on average distortion degree and volume fractions of the distortion region, grain and grain boundary are also discussed.展开更多
The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of ...The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of grain size affects directly the volume fraction of the distorted lattice in the nanograin.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos.59871056 and 59831020the Special Funds for the Major State Basic Research Projects of China(G2000067104).
文摘Using the molecular dynamics simulation method, the microstructure of the distortion region near the curved amorphous-like grain boundary in nano-NiAl alloy is studied. The results show that due to the internal elastic force of the high-energy grain boundary, a distortion layer exists between the grain and grain boundary. The lattice expansion and the decreasing structure factor are observed in this region. The stacking fault in samples with a grain size of 3.8 nm is clearly observed across the distortion region at the site very close to the grain. The inItuences of different grain sizes on average distortion degree and volume fractions of the distortion region, grain and grain boundary are also discussed.
基金The authurs are grateful to the National Natural Science Fourdation of China for financial support(Grants No.59871056,50171071 and 59831020)special funds for the Major State Basic Research Projects of china(Grants No.G2000067104)Dr.J.Y.Wang would tike to thank the Doctoral Foundation of Liaoning Province with the No.2001102009.
文摘The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of grain size affects directly the volume fraction of the distorted lattice in the nanograin.
