Device-size atomistic models of amorphous silicon

Article

关键词: ACTIVATION-RELAXATION-TECHNIQUE;    MOLECULAR-DYNAMICS;    RANDOM NETWORKS;    COMPUTER;    ENERGY;    DIFFRACTION;    GENERATION;    SIMULATION;    DIAMOND;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.64.245214

来源: SCIE

【 摘 要 】

The atomic structure of amorphous materials is believed to be well described by the continuous-random-network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation of the sillium approach introduced by Wooten, Winer, and Weaire [Phys. Rev. Lett. 54, 1392 (1985)]. By employing local relaxation techniques, local atomic rearrangements can be tried that scale almost independently of system size. This scaling property of the algorithm paves the way for the generation of realistic device-size atomic networks.

【 授权许可】

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