The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses

Metals

Georgios S. E. Antipas¹  Eleni Mangiorou²  Evangelos Hristoforou² 

[1] School of Mining Engineering and Metallurgy, National Technical University of Athens, Zografou Campus, Athens 15780, Greece;

关键词: Ge–Se–In glass;    solute-solvent interactions;    electronic structure;    density functional theory;   

DOI  :  10.3390/met5010102

来源: mdpi

【 摘 要 】

The atomic environments of two chalcogenide glasses, with compositions GeSe₄In₁₀ and GeSe₄In₁₅, were studied via Reverse Monte Carlo and Density Functional Theory. Indium content demoted Ge–Se bonding in favor of Se-In while the contribution of Se–Se in the first coordination shell order was faint. Upon transition to the richer In glass, there was formation of rich Ge-centered clusters at radial distances further than 4 Å from the RMC box center, which was taken to signify a reduction of Ge–Se interactions. Cluster coordination by Se promoted stability while, very conclusively, In coordination lowered cluster stability by intervening in the Ge–Se and Se–Se networks.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.