Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase

Ali, M. A.; Hossain, M. M.; Islam, A. K. M. A.; Naqib, S. H.

doi:10.1016/j.jallcom.2020.158264

Cited by 81 publications

(37 citation statements)

References 104 publications

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“…It is instructive to note that the machinability indices of TaX (X = P, As) are comparable to widely mentioned MAX phase nanolaminates and other layered ternary and binary compounds including topological systems [5][6][7][125][126][127][128][129][130] . The high hardness of TaP is quite remarkable and exceeds that for many MAX phase compounds and related systems 120,[125][126][127][128][129][130][131][132][133][134] . The high bond hardness of TaP found from bond hardness calculations supports the findings from the analysis of elastic constants and moduli of this WSM.…”

Section: Discussionmentioning

confidence: 99%

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

115

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In recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

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Section: Discussionmentioning

confidence: 99%

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

115

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“…The calculated value of Vickers hardness of Mo 5 PB 2 is 18.42 GPa. This value of Vickers hardness implies that Mo 5 PB 2 is a fairly hard material [67].…”

Section: Mechanical and Elastic Propertiesmentioning

confidence: 87%

A comprehensive DFT based insights into the physical properties of tetragonal superconducting Mo5PB2

2021

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“…Using the Kr ö ger-Vink notation [48], the formation of anti-site defects by i-v recombination in MAX phases can be described as Eqs. (1)(2)(3)(4)(5)(6) [49]:…”

Section: Formation and Migration Of Point Defectsmentioning

confidence: 99%

“…Table 1 gives the calculated defect formation energies of FP and antisite pairs and corresponding reaction energy barriers in Eqs. (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12) for some typical MAX phases. It should be noted that the reaction energy barrier of one i-v recombination is not the formation energy of its corresponding anti-site defect.…”

Section: Formation and Migration Of Point Defectsmentioning

confidence: 99%

“…MAX phases are a family of ternary carbide or nitride ceramics all belonging to the hexagonal crystal system and having a layered structure. Their general formula is M n+1 AX n , where n usually equals 1~3, M is a transition metal element, A is an A group element and X is C or N. In the last two years, also some MAX phase ceramics with B as the X element have been synthesized [1][2][3]. Depending on the value of n, the early generation of MAX phases are classified as 211 phases, 312 phases and 413 phases [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

On the formation mechanisms and properties of MAX phases: A review

Zhang

Duan

Jia

et al. 2021

Journal of the European Ceramic Society

129

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MAX phases are a family of ternary carbide or nitride ceramics possessing a layered crystal structure and, due to their chemical bonds having a mixed covalent-ionic-metallic nature, have unique properties combining those of metals and ceramics. In this review, the formation mechanisms of MAX phases from elemental and compound powders are reviewed in detail, as the formation mechanisms are closely related to the unique properties of wellsynthesized MAX phases. The stability of MAX phases in some harsh external environments is significantly influenced by the defect population, allowing the mechanisms of defect formation and migration to strongly influence their self-healing performance and radiation tolerance. The properties of MAX phases can be tailored by creating solid solutions, which have lattice distortions, and texturing which results in the preferential orientation of plate-like grains.

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Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase

Cited by 81 publications

References 104 publications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

A comprehensive DFT based insights into the physical properties of tetragonal superconducting Mo5PB2

On the formation mechanisms and properties of MAX phases: A review

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