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- W4361212003 abstract "MAX-phase materials are important for technical applications in different fields, where pressure can change the microstructure and thus the properties of the material. In this paper, the structural, electronic, mechanical, thermodynamic, and optical properties of the new ternary layered ceramic MAX phase V2SiC are investigated under different pressures based on DFT simulations. A greater stiffness along the c-axis than along the a-axis direction and a negative enthalpy of formation confirm the thermodynamic stability of the pressurized phase. Although the band structure is altered under pressure, the metallic properties are retained. The coexistence of its covalent, metallic, and ionic bonds is observed in the charge density diagram. The elastic constants satisfy the Born stability criterion, ensuring mechanical stability under pressurized and unpressurized conditions. The increase in υ from 0.239 to 0.279 indicates that the compound changes from brittle to ductile, with the maximum ductility observed at 20 GPa. Phonon calculations show its kinetic stability, and Helmholtz free energy, enthalpy, entropic specific heat capacity, and Debye temperature are also calculated. Optical properties show that V2SiC is suitable for optoelectronic devices in the visible and UV regions and also as a coating material to reduce the heat from sunlight at high pressures up to 10 GPa. This is the first comprehensive theoretical study of the properties of V2SiC and may provide a reference for future research, the results of which still require subsequent experimental verification." @default.
- W4361212003 created "2023-03-31" @default.
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- W4361212003 date "2023-06-01" @default.
- W4361212003 modified "2023-09-28" @default.
- W4361212003 title "Structure and physical properties of predicted MAX phase V2SiC under pressure: A first principle calculation" @default.
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- W4361212003 doi "https://doi.org/10.1016/j.mtcomm.2023.105907" @default.
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