Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

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

doi:10.1016/j.jmrt.2021.01.068

Cited by 94 publications

(78 citation statements)

References 91 publications

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“…These values are higher than those of B 6 S and B 6 Se. These values are also higher than those of some well-known machinable MAX phases, 45 which predict that B 12 S and B 12 Se might be quite machinable.…”

Section: Resultsmentioning

confidence: 70%

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

et al. 2021

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Boron-rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical, and mechanical properties of recently synthesized boron-rich chalcogenide compounds B 12 X (X = S and Se) using density functional theory for the first time. The effects of exchange and correlation functionals on these properties are also investigated. The consistency of the obtained crystal structure with the reported experimental results has been checked in terms of lattice parameters. The considered materials are mechanically stable, brittle, and elastically anisotropic. Furthermore, the elastic moduli and hardness parameters are calculated, which show that B 12 S can be treated as a prominent member of the hard materials family compared to B 12 Se. The origin of differences in hardness is explained on the basis of density of states near the Fermi level. Reasonably good values of fracture toughness and the machinability index for B 12 X (X = S and Se) are reported. The melting point, T m , for the B 12 S and B 12 Se compounds suggests that both solids are stable, at least up to 4208 and 3577 K, respectively. Indirect band gaps of B 12 S (2.27 eV) and B 12 Se (1.30 eV) are obtained using the HSE06 functional. The energy gaps using local density approximation (LDA) and generalized gradient approximation (GGA) are found to be significantly lower. The electrons of the B 12 Se compound show a lighter average effective mass than that of the B 12 S compound, which signifies a higher mobility of charge carriers in B 12 Se. The optical properties such as the dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using GGA-PBE and HSE06 methods and discussed in detail. These compounds possess bulk optical anisotropy, and excellent absorption coefficients in the visible-light region along with very low static values of reflectivity spectra (range of 7.42–14.0% using both functionals) are noted. Such useful features of the compounds under investigation show promise for applications in optoelectronic and mechanical sectors.

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Section: Resultsmentioning

confidence: 70%

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

et al. 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%

“…For example, the formation energy of the M X -X M antisite pair equals the sum of the formation energies of M FP and X FP and the reaction energy barriers of Eqs. (1) and (2).…”

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 2 more Smart Citations

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

Zhang

Duan

Jia

et al. 2021

Journal of the European Ceramic Society

131

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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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Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

Alibagheri,

Ranjbar,

Khazaei

et al. 2024

Adv Funct Materials

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The research explores new compounds with structures similar to square‐octagonal beryllium oxide, commonly known as Haeckelites. The goal is to identify semiconducting variations compounds that can be synthesized and show promising potential in optoelectronic devices. Start with 1083 binary Haeckelite structures, and to test the synthesis potential of these materials quickly, develop new descriptors and use machine learning techniques. As a result, it identifies a subset of 350 materials with suitable properties in terms of phase stability and electronic perspective. These materials are further investigated to analyze their electronic structure and phase stability, which are determined through density functional theory calculations. The phase stabilities of the predicted semiconducting Haeckelites are also compared to other binary compounds using an evolutionary structure search algorithm. The comprehensive methodology also includes examining the dynamic stabilities through phonon calculations and mechanical properties through elastic constant calculations. Eventually, 13 new Haeckelite compounds are discovered, demonstrating exceptional stability and performance in electronic tests. Among these compounds, eight have shown remarkable absorption coefficients and are considered promising candidates with high reflectivity. Additionally, they have exhibited high electron mobility. These findings strongly suggest the potential of these compounds for synthesis and their application in optoelectronic devices.

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Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Cited by 94 publications

References 91 publications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

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

Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

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Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Cited by 94 publications

References 91 publications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

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

Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

Contact Info

Product

Resources

About

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications