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Silicide phase formation by Mg deposition on amorphous Si. Ab initio calculations, growth process and thermal stability. / Dotsenko, S. A.; Luniakov, Yu V.; Gouralnik, A. S. и др.
в: Journal of Alloys and Compounds, Том 778, 25.03.2019, стр. 514-521.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Silicide phase formation by Mg deposition on amorphous Si. Ab initio calculations, growth process and thermal stability
AU - Dotsenko, S. A.
AU - Luniakov, Yu V.
AU - Gouralnik, A. S.
AU - Gutakovskii, A. K.
AU - Galkin, N. G.
N1 - Publisher Copyright: © 2018
PY - 2019/3/25
Y1 - 2019/3/25
N2 - Formation of magnesium silicides on amorphous silicon by deposition of Mg at room temperature is studied by electron energy loss spectroscopy, differential reflectance spectroscopy and high resolution transmission electron microscopy. Optimal crystal structures of Mg silicides under high pressure are found by ab initio DFT calculations. These structures are related to the particular minima of enthalpy. Dielectric functions are calculated for these structures. The transitions from the cubic phase c-Mg2Si to orthorhombic o-Mg2Si at 5.6 GPa and then from o-Mg2Si to hexagonal h-Mg2Si at 22.3 GPa are predicted using the USPEX code. The experimental spectra and the data obtained from the calculated dielectric functions are mutually consistent. Optical reflectance is suitable for monitoring the growth and transformations of the phases during experiments. During Mg deposition onto amorphous Si, the o-Mg2Si phase forms first, then the c-Mg2Si phase grows upon it. The observed sequence of phase formation is related with the compression stress arising in the depth of the Mg-Si mixture.
AB - Formation of magnesium silicides on amorphous silicon by deposition of Mg at room temperature is studied by electron energy loss spectroscopy, differential reflectance spectroscopy and high resolution transmission electron microscopy. Optimal crystal structures of Mg silicides under high pressure are found by ab initio DFT calculations. These structures are related to the particular minima of enthalpy. Dielectric functions are calculated for these structures. The transitions from the cubic phase c-Mg2Si to orthorhombic o-Mg2Si at 5.6 GPa and then from o-Mg2Si to hexagonal h-Mg2Si at 22.3 GPa are predicted using the USPEX code. The experimental spectra and the data obtained from the calculated dielectric functions are mutually consistent. Optical reflectance is suitable for monitoring the growth and transformations of the phases during experiments. During Mg deposition onto amorphous Si, the o-Mg2Si phase forms first, then the c-Mg2Si phase grows upon it. The observed sequence of phase formation is related with the compression stress arising in the depth of the Mg-Si mixture.
KW - Ab initio calculations
KW - Electron energy loss spectroscopy
KW - High resolution transmission electron spectroscopy
KW - Optical reflection spectroscopy
KW - Solid state reactions
KW - Thin films
KW - OPTICAL-PROPERTIES
KW - PRINCIPLES
KW - MG2SI
KW - ELECTRONIC-STRUCTURES
KW - PRESSURE
KW - SPECTROSCOPY
KW - TRANSITIONS
KW - GE
UR - http://www.scopus.com/inward/record.url?scp=85056795836&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2018.11.225
DO - 10.1016/j.jallcom.2018.11.225
M3 - Article
AN - SCOPUS:85056795836
VL - 778
SP - 514
EP - 521
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
ER -
ID: 17472325