First Principles Investigations of Ta4AlX3 (X= B, C, N) MAX Phase Ceramics

Abstract

Ta 4 AlX 3 (X=B, C, N) MAX phase ceramics have been examined using first principles calculations in this study. Ta 4 AlX 3 MAX phase ceramics have hexagonal crystal structure and the formation energies have been determined for the optimized crystal structures. The elastic constants of Ta 4 AlX 3 MAX phase ceramics have been determined and these constants satisfy the mechanical stability criteria. In addition, the mechanical properties such as bulk modulus, shear modulus, etc. have been obtained to reveal the detailed properties of these compounds. The anisotropic elastic properties have been visualized in both 3D and 2D. Moreover, the thermal properties of Ta 4 AlX 3 MAX phase ceramics such as thermal expansion coefficient, heat capacity etc. have been studied in 0 to 1000 K temperature range and 0 to 40 GPa pressure range. In this study, Ta 4 AlB 3 has been considered for the first time along with Ta 4 AlC 3 and Ta 4 AlN 3 compounds and the effect of X atom to the properties of these compounds have been discussed in detail.

Psychological Stress of Covid-19 on Young Learners of Professional Courses

“…It may be because in society male wards were nurtured as they could move or roam freely at any time, due to lockdowns, and restrictions like social distance. The findings obtained in this study are in line with Dogan & DuZel, 2020 and contrary to other studies (Bakioglu et al, 2021;Gencer, 2020).…”

The Rise of 212 MAX Phase Borides: DFT Insights into the Physical Properties of Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] for Thermomechanical Applications

“…Recently, such systems have been synthesized and are already listed as promising members of the MAX phases. Significant attention has also been paid to these MAX phase borides. − ,− The first report on the hypothetical MAX phase borides [M 2 AlB (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta)] was published by Khazaei et al where the trend in the electronic structures of the phase stability has been investigated. Gencer and Surucu reported the electronic and vibrational properties of Ti 2 SiB.…”

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