Dynamical brittle fractures of nanocrystalline silicon using large-scale electro

2020-01-12 07:51:27

fracture electronic silicon large Japan

责任者: Hoshi, T.;Fujiwara, T. 单位: Dept. of Appl. Phys., Tokyo Univ., Japan 来源出处: Journal of the Physical Society of Japan(J. Phys. Soc. Jpn. (Japan)),2003/10/,72(10):2429-32 摘要: A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 105 atoms. Dynamical fracture processes are simulated under external loads in the [001] direction. We show how the fracture propagates anisotropically on the (001) plane and reconstructed surfaces appear with asymmetric dimmers. Step structures are formed in larger systems, which is explained by the beginning of a crossover between nanoscale and macroscale samples 关键词: band theory;brittle fracture;elemental semiconductors;fracture mechanics;molecular dynamics method;nanostructured materials;silicon;surface reconstruction;dynamical brittle fracture;nanocrystalline silicon;large-scale electronic structure calculation;reconstructed surfaces;asymmetric dimmers;step structures;hybrid scheme;Si