The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses
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....
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2015-01-01
|
| Series: | Metals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2075-4701/5/1/102 |
| _version_ | 1818194130202787840 |
|---|---|
| author | Georgios S. E. Antipas Eleni Mangiorou Evangelos Hristoforou |
| author_facet | Georgios S. E. Antipas Eleni Mangiorou Evangelos Hristoforou |
| author_sort | Georgios S. E. Antipas |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-12T00:57:24Z |
| format | Article |
| id | doaj.art-77ac57db53104f039c5463e175c33e0c |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-12-12T00:57:24Z |
| publishDate | 2015-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-77ac57db53104f039c5463e175c33e0c2022-12-22T00:43:50ZengMDPI AGMetals2075-47012015-01-015110211810.3390/met5010102met5010102The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 GlassesGeorgios S. E. Antipas0Eleni Mangiorou1Evangelos Hristoforou2School of Mining Engineering and Metallurgy, National Technical University of Athens, Zografou Campus, Athens 15780, GreeceSchool of Mining Engineering and Metallurgy, National Technical University of Athens, Zografou Campus, Athens 15780, GreeceSchool of Mining Engineering and Metallurgy, National Technical University of Athens, Zografou Campus, Athens 15780, GreeceThe 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.http://www.mdpi.com/2075-4701/5/1/102Ge–Se–In glasssolute-solvent interactionselectronic structuredensity functional theory |
| spellingShingle | Georgios S. E. Antipas Eleni Mangiorou Evangelos Hristoforou The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses Metals Ge–Se–In glass solute-solvent interactions electronic structure density functional theory |
| title | The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses |
| title_full | The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses |
| title_fullStr | The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses |
| title_full_unstemmed | The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses |
| title_short | The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses |
| title_sort | effect of indium content on the atomic environment and cluster stability of gese4inx 10 15 glasses |
| topic | Ge–Se–In glass solute-solvent interactions electronic structure density functional theory |
| url | http://www.mdpi.com/2075-4701/5/1/102 |
| work_keys_str_mv | AT georgiosseantipas theeffectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses AT elenimangiorou theeffectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses AT evangeloshristoforou theeffectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses AT georgiosseantipas effectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses AT elenimangiorou effectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses AT evangeloshristoforou effectofindiumcontentontheatomicenvironmentandclusterstabilityofgese4inx1015glasses |