Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New 
Crystal Structures

Lukovic, J.; Zagorac, D.; Schön, J. C.; Zagorac, J.; Jordanov, D.; Volkov-Husovic, T.; Matović, B.

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Tungsten Disilicide (WSi₂): Synthesis, Characterization, and Prediction of New Crystal Structures

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Lukovic, J., Zagorac, D., Schön, J. C., Zagorac, J., Jordanov, D., Volkov-Husovic, T., et al. (2017). Tungsten Disilicide (WSi₂): Synthesis, Characterization, and Prediction of New Crystal Structures. Zeitschrift für anorganische und allgemeine Chemie, 643(23), 2088-2094.

Cite as: https://hdl.handle.net/21.11116/0000-000E-D056-6

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.