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- W4308345586 abstract "In this work, we have systematically studied the structural stability, elastic anisotropy, and thermodynamic properties of TM 5 Si 3 C (TM = Cr, Mo, and W) using first-principles calculations. The optimized lattice constants and elastic constants of Mo 5 Si 3 C are in an excellent agreement with the available experimental data. The elastic anisotropy of TM 5 Si 3 C were illustrated by elastic anisotropy index, three-dimension (3D) surface structure and two-dimension (2D) projection, and the results show that the order of elastic anisotropy is W 5 Si 3 C > Mo 5 Si 3 C > Cr 5 Si 3 C. In addition, the hardness, Debye temperature, sound velocity and Grüneisen constant are determined by the elastic constants. The thermal conductivity of TM 5 Si 3 C (TM = Cr, Mo and W) was calculated in detail using the Clark model. Finally, the thermodynamic properties were discussed. • According to the phonon dispersion, TM 5 Si 3 C (TM = Cr, Mo and W) considered to be dynamically stable. • It is indicated that TM 5 Si 3 C (TM = Cr, Mo and W) has elastic anisotropy. • Debye temperature, sound velocity, Grüneisen constant and thermal conductivity of TM 5 Si 3 C (TM = Cr, Mo, and W) are calculated and analyzed." @default.
- W4308345586 created "2022-11-11" @default.
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- W4308345586 date "2023-02-01" @default.
- W4308345586 modified "2023-09-30" @default.
- W4308345586 title "Predictions of structural stability, elastic anisotropy, and thermodynamic properties of TM5Si3C (TM = Cr, Mo, and W)" @default.
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- W4308345586 doi "https://doi.org/10.1016/j.vacuum.2022.111648" @default.
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