Topological controversies in the adaptability concept for glassy germanium selenides
Topological controversies in the adaptability concept for glassy germanium selenides
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DOI：
10.1016/j.jnoncrysol.2010.06.053
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发表时间：
2011-01
影响因子：
3.5
通讯作者：
O. Shpotyuk;R. Golovchak;V. Boyko;M. Hyla
中科院分区：
文献类型：
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作者：
O. Shpotyuk;R. Golovchak;V. Boyko;M. Hyla
基于从头计算的团簇模拟证明，在预期的可逆性窗口(20≤×<；26)内，二元GexSe100-x系统在全球连接性方面不存在中间最优约束相。这些玻璃的网络在20≤×<；26组成范围内可以由过度约束的“支腿筏”结构动力组成，这些结构动力由两个边和四个角共享的GeSe4/2四面体通过优化约束的≡Ge-Se-Se-Ge≡桥相互连接，额外的Se原子形成环状构型而不是Se-Se二聚体。
Cluster modelling based on ab-initio calculations testifies lack of intermediate optimally-constrained phase in binary GexSe100-xsystem within expected reversibility window (20≤×<26) in terms of global connectivity. Network of these glasses within 20≤×<26 compositional range can be composed of over-constrained “outrigger raft” structural motives built of two edge- and four corner-shared GeSe4/2tetrahedra interconnected via optimally-constrained ≡Ge―Se―Se―Ge≡ bridges, extra Se atoms forming ring-like configurations instead of Se―Se dimers.