Energy landscape of relaxed amorphous silicon

Article

关键词: ACTIVATION-RELAXATION-TECHNIQUE;    LENNARD-JONES CLUSTERS;    CRYSTALLINE SILICON;    MOLECULAR-DYNAMICS;    MECHANISMS;    DIFFUSION;    SIMULATIONS;    GERMANIUM;    SYSTEMS;    SI;   

DOI  :  10.1103/PhysRevB.68.125209

来源: SCIE

【 摘 要 】

We analyze the structure of the energy landscape of a well-relaxed 1000-atom model of amorphous silicon using the activation-relaxation technique (ART nouveau). Generating more than 40 000 events starting from a single minimum, we find that activated mechanisms are local in nature, that they are distributed uniformly throughout the model, and that the activation energy is limited by the cost of breaking one bond, independently of the complexity of the mechanism. The overall shape of the activation-energy-barrier distribution is also insensitive to the exact details of the configuration, indicating that well-relaxed configurations see essentially the same environment. These results underscore the localized nature of relaxation in this material.

【 授权许可】

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