A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB

Hadi, M. A.; Alam, Zahanggir; Ahmed, Istiak; Karim, A.M.M. Tanveer; Naqib, S. H.; Chroneos, Alexander; Islam, A. K. M. A.

doi:10.1016/j.mtcomm.2021.102910

Cited by 10 publications

(14 citation statements)

References 72 publications

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“…The structure becomes more stable due to the existence of the very strong B–-B covalent bonding within the 2D layer of B atoms, and the overall cohesive energy is enhanced significantly for the 212 phases in comparison with the 211 phases. It is noted that, for 211 MAX phase borides, B–B bonding does not exist. ,,,,, Our statements will be further clarified by the calculation of the Mulliken population analysis given in Table . As seen in Table , the charge is transferred from Zr to B (0.54/0.55) and Pb (0.01).…”

Section: Resultsmentioning

confidence: 78%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2022

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In this article, ab initio calculations of unexplored Ti 2 PB 2 , Zr 2 PbB 2 , and Nb 2 AB 2 [A = P, S] were performed wherein Ti 2 PB 2 along with its 211 boride phase Ti 2 PB was predicted for the first time. The stability was confirmed by calculating the formation energy, phonon dispersion curve, and elastic stiffness constants. The obtained elastic constants, elastic moduli, and Vickers hardness values of Ti 2 PB 2 , Zr 2 PbB 2 , and Nb 2 AB 2 [A = P, S] were found to be significantly larger than those of their counterparts 211 borides and carbides. The studied compounds are brittle, like most MAX and MAB phases. The electronic band structure and density of states revealed the metallic nature of the titled borides. Several thermal parameters were explored, certifying the suitability of Ti 2 PB 2 , Zr 2 PbB 2 , and Nb 2 AB 2 [A = P, S] to be used as efficient thermal barrier coating materials. The response of Ti 2 PB 2 , Zr 2 PbB 2 , and Nb 2 AB 2 [A = P, S] to the incident photon was studied by computing the dielectric constant (real and imaginary parts), refractive index, absorption coefficient, photoconductivity, reflectivity, and energy loss function. In this work, we have explored the physical basis of the improved thermomechanical properties of 212 MAX phase borides compared to their existing carbide and boride counterparts.

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Section: Resultsmentioning

confidence: 78%

Section: Introductionmentioning

confidence: 99%

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

et al. 2022

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“…Boron and its compounds have important technological uses due to their interesting physical and chemical properties 17 , 18 . As such, MAX phase borides are also expected to become promising research and application candidates, particularly in the nuclear industry due to their enhanced stability 19 . Hadi et al investigated the impact of substituting B for C and N in Nb SX(X:B, C and N) on the structural, electronic, mechanical, thermal and optical properties.…”

Section: Introductionmentioning

confidence: 99%

“…Hadi et al investigated the impact of substituting B for C and N in Nb SX(X:B, C and N) on the structural, electronic, mechanical, thermal and optical properties. They discovered that compared to Nb SC and Nb SN, Nb SB was mechanically stronger, more covalent, more resistant to shear deformation and more elastically and optically isotropic 19 . Some M AX phases are superconductors, with the highest known in Nb GeC which has = 10 K 20 .…”

Section: Introductionmentioning

confidence: 99%

Prediction of phonon-mediated superconductivity in new Ti-based M$$_2$$AX phases

Karaca

Byrne

Hasnip

et al. 2022

Sci Rep

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A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M$$_2$$ 2 AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti$$_2$$ 2 AlX (X: B, C and N) materials are predicted to have higher values of $$T_c$$ T c than any currently known hexagonal M$$_2$$ 2 AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti$$_2$$ 2 AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted $$T_c$$ T c of 7.8 K, 10.8 K and 13.0 K, respectively.

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“…It can predict the ductility or brittleness of materials with the critical value of 0.26. If σ is less (greater) than 0.26, the material is brittle (ductile) [58,59]. Based on this criterion, we can conclude that XC (X = Nb, Ta, Ti) compounds are brittle.…”

Section: Elastic Propertiesmentioning

confidence: 98%

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

et al. 2022

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A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB

Cited by 10 publications

References 72 publications

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

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

Prediction of phonon-mediated superconductivity in new Ti-based M$$_2$$AX phases

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

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A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB

Cited by 10 publications

References 72 publications

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

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

Prediction of phonon-mediated superconductivity in new Ti-based M$$_2$$AX phases

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

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

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