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Modeling of Physical-Chemical and Electronic Properties of Lithium-Containing 4H—SiC and Binary Phases of the Si—C–Li System
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Modeling of Physical-Chemical and Electronic Properties of Lithium-Containing 4H—SiC and Binary Phases of the Si—C–Li System
Annotation
PII
S0544126924010031-1
Publication type
Article
Status
Published
Authors
M. M. Asadov 
Affiliation: Institute of Physics of the Ministry of Science and Education of Azerbaijan
V. F. Lukichev
Affiliation: Valiev Physics and Technology Institute of the Russian Academy of Sciences
Edition
Volume 53 Issue number 1
Pages
16-38
Abstract
In the equilibrium model of the solid surface–adatom system, including a three-dimensional interfacial surface, changes in surface properties are considered, taking into account the chemical potential due to the action of surface tension. The relationship between chemical potential and electrochemical potential of the ith component in an electrochemical cell is analyzed. Using the density functional theory (DFT), the adsorption, electronic, and thermodynamic properties of 2 × 2 × 1 and 3 × 3 × 1 supercells of crystalline compounds AmBn, (AmBn = 4H−SiC, α−Li2C2, LimSin, where n and m are stoichiometric coefficients) of the boundary binary systems of the ternary phase diagram of Si–C–Li are studied. The stability of phases AmBn and property calculations are carried out with the exchange-correlation functional within the framework of the generalized gradient approximation (GGA PBE). The parameters of the crystal structures of the compounds AmBn, the adsorption energy of the lithium adatom () on a 4H–SiC substrate, the electronic structure, and the thermodynamic properties of supercells are calculated. The thermodynamically stable configurations of the 4H–SiC–Liads supercells having different locations Liads are determined. The DFT GGA PBE calculations of the enthalpy of formation of compounds AmBn are carried out in the ternary Si–C–Li system. Taking into account the changes in the Gibbs free energy in the solid-phase exchange reactions between binary compounds, equilibrium sections (connodes) in the concentration triangle of the Si–C–Li phase diagram are established. An isothermal section of the Si–C–Li phase diagram at 298 K is constructed. The patterns of diffusion processes that are related to the movement of particles on the surface layer of the 6H–SiC sample are analyzed. The activation energy of lithium diffusion in 6H–SiC is calculated from the Arrhenius type relation in two temperature ranges (769–973 K) and (1873–2673 K).
Keywords
химический потенциал DFT GGA PBE расчет суперъячейки бинарных соединений система Si–C–Li энергия адсорбции электронная структура энергия образования диффузия лития в SiC
Acknowledgment
The present work was partially supported by the Foundation for the Development of Science under the President of the Republic of Azerbaijan (project EİF-BGM-4-RFTFl/2017-21/05/l-M-07) and the Russian Foundation for Basic Research (project 18-57-06001 No. Az a 2018)
Received
16.07.2024
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