New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

Sava F.; Popescu M.

首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

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New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

机译：非晶四面体键合网络的新结构特征：一种建模方法

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A large model of amorphous silicon (2052 atoms) with 0.5% dangling bonds has been built and investigated. The refinement of the coordinates evidenced the presence of small domains with advanced ordering. These domains preclude the formation of crystallization nuclei and play an essential role in the redistribution of the defects in the material with homogenization of the free energy and stabilization against aging. An effect of amorphization of the ordered nuclei due to free energy redistribution is assessed. The glass relaxation of a-Si (a-Ge) occurring during heating below T_g receives a natural explanation as a structural change from local quasi-ordering to homogeneous disordering.

机译：建立并研究了具有0.5％悬键的非晶硅（2052个原子）的大型模型。坐标的完善证明了具有高级排序的小域的存在。这些域阻止了结晶核的形成，并且在自由能的均质化和抗老化的稳定化中，在缺陷的重新分布中起着至关重要的作用。评估了由于自由能的重新分布而使有序原子核非晶化的影响。在低于T_g的加热过程中发生的a-Si（a-Ge）的玻璃弛豫作为从局部准有序到均匀无序的结构变化得到了自然的解释。

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2011年第14期|共3页
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Sava F.; Popescu M.;
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正文语种 eng
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关键词
Amorphous Si; Ge; Modelling; Ordering; Paracrystalline domains; Quasiordering; Tetrahedral network;

机译：非晶硅;锗;建模;有序;多晶畴;拟有序;四面体网络;

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1. New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach [J] . Sava F., Popescu M. Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2011,第14期

机译：非晶四面体键合网络的新结构特征：一种建模方法
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New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

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