Defects of the hypervalent configuration type and their manifestation in properties of chalcogenide glasses
Defects of the hypervalent configuration type and their manifestation in properties of chalcogenide glasses
复制标题
高价构型缺陷及其在硫族化物玻璃性能中的表现
DOI：
10.1007/bf02738289
复制
发表时间：
2000
影响因子：
0.7
通讯作者：
F. V. Grigor’ev
中科院分区：
文献类型：
--
作者：
S. A. Dembovsky;A. Zyubin;F. V. Grigor’ev
首次综述了硫系玻璃中超价构型（HVC）缺陷的量子化学研究结果。分析了价态交替对（VAP）类型的超价构型与常规缺陷之间的相似性和差异。结果表明，超价构型在能量上更加有利，因此在解释宏观（结构衍射特征、熔体高粘度、粘性流动时键转换的无断裂机制、固态机械强度、过剩熵等）和微观（电子光学）玻璃性质（包括传统上在双阱势和软原子构型中解释的性质）方面具有优势。展望了超价构型模型的前景以及硫族化物玻璃研究的新方向。
The results obtained in quantum-chemical investigations of defects of the hypervalent configuration (HVC) type in chalcogenide glasses are reviewed for the first time. The similarity and difference between the hypervalent configurations and conventional defects of the valence alternation pair (VAP) type are analyzed. It is demonstrated that the hypervalent configurations are more energetically favorable and, hence, offer advantages in the interpretation of macroscopic (features of structural diffraction, high viscosity of melts, breaking-free mechanism of bond switching upon viscous flow, mechanical strength in the solid state, excess entropy, etc.) and microscopic (electron-optical) glass properties, including the properties traditionally interpreted within double-well potentials and soft atomic configurations. The prospects of the hypervalent configuration model and the ensuing new directions in studies of chalcogenide glasses are considered.