Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.
Keywords:
Tungsten disilicide / Tungsten / XRPD analysis
Source:
Zeitschrift fur Anorganische und Allgemeine Chemie, 2017, 643, 23, 2088-2094
TY - JOUR
AU - Luković, Jelena M.
AU - Zagorac, Dejan
AU - Schoen, J. Christian
AU - Zagorac, Jelena B.
AU - Jordanov, Dragana
AU - Volkov-Husović, Tatjana
AU - Matović, Branko
PY - 2017
UR - https://vinar.vin.bg.ac.rs/handle/123456789/1868
AB - Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.
T2 - Zeitschrift fur Anorganische und Allgemeine Chemie
T1 - Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures
VL - 643
IS - 23
SP - 2088
EP - 2094
DO - 10.1002/zaac.201700329
ER -
@article{
author = "Luković, Jelena M. and Zagorac, Dejan and Schoen, J. Christian and Zagorac, Jelena B. and Jordanov, Dragana and Volkov-Husović, Tatjana and Matović, Branko",
year = "2017",
abstract = "Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.",
journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",
title = "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures",
volume = "643",
number = "23",
pages = "2088-2094",
doi = "10.1002/zaac.201700329"
}
Luković, J. M., Zagorac, D., Schoen, J. C., Zagorac, J. B., Jordanov, D., Volkov-Husović, T.,& Matović, B.. (2017). Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie, 643(23), 2088-2094.
https://doi.org/10.1002/zaac.201700329
Luković JM, Zagorac D, Schoen JC, Zagorac JB, Jordanov D, Volkov-Husović T, Matović B. Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie. 2017;643(23):2088-2094.
doi:10.1002/zaac.201700329 .
Luković, Jelena M., Zagorac, Dejan, Schoen, J. Christian, Zagorac, Jelena B., Jordanov, Dragana, Volkov-Husović, Tatjana, Matović, Branko, "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures" in Zeitschrift fur Anorganische und Allgemeine Chemie, 643, no. 23 (2017):2088-2094,
https://doi.org/10.1002/zaac.201700329 . .
