Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): A DFT insight

Hossain, Md. Shahadat; Ali, M. A.; Hossain, M. M.; Uddin, M. M.

doi:10.1016/j.mtcomm.2021.102411

Cited by 12 publications

(9 citation statements)

References 91 publications

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“…This means that 53% or more photons are reflected in the IR, visible and UV (from 3.1 to 5 eV). The value of reflectivity spectra of these two compounds (Ti 2 BC and W 2 BC) are much higher than that of other metallic boro-carbides of M 2 BC (M = V, Nb, Mo and Ta), 1 TmCu 3 S 4 (Tm = V, Ta, Nb), 23 La 2 Q 2 O 7 (Q = Ge, Sn), 24 some 211 MAX phase compounds 25–28 and others 29 in the energy region of 0–6 eV. According to prior research, a material with a reflectivity of at least about 44% may be able to avoid solar heating.…”

Section: Resultsmentioning

confidence: 92%

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

et al. 2022

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Section: Resultsmentioning

confidence: 92%

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

et al. 2022

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“… 52 − 54 The required expressions for these calculations can be found elsewhere. 6 , 55 , 56 The obtained values are listed in Table 4 from which it is seen that the B , G , and Y are 187, 148, and 351 GPa and 171, 96, and 243 GPa for B 12 S and B 12 Se, respectively, obtained using the GGA functional. As B , G , and Y measure the volume deformation resistance, shear deformation resistance, and stiffness of solids, B 12 S exhibits strong volume and shear deformation resistances as well as strong stiffness compared to B 12 Se.…”

Section: Resultsmentioning

confidence: 99%

“…Moreover, the unequal values of C 11 and C 33 and C 12 , C 13 , and C 14 reveal the anisotropy in the elastic moduli ( Y , B , and G ). Finally, the elastic constants are used to calculate the macroscopic elastic moduli and ratios such as the bulk modulus ( B ), shear modulus ( G ), Young’s modulus ( Y ), and Poisson’s ratio (υ) using the Voigt–Reuss–Hill (VRH) approximation. − The required expressions for these calculations can be found elsewhere. ,, The obtained values are listed in Table from which it is seen that the B , G , and Y are 187, 148, and 351 GPa and 171, 96, and 243 GPa for B 12 S and B 12 Se, respectively, obtained using the GGA functional. As B , G , and Y measure the volume deformation resistance, shear deformation resistance, and stiffness of solids, B 12 S exhibits strong volume and shear deformation resistances as well as strong stiffness compared to B 12 Se.…”

Section: Resultsmentioning

confidence: 99%

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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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“…In these compounds, MB sublattices are separated by two layers of Al in the MAB phases, such as MoAlB [11], or a single layer of Al in phases such as Fe 2 AlB 2 [12], Cr 2 AlB 2 [13], Cr 3 AlB 4 , Cr 4 AlB 6 , Cr 4 AlB 4 [14][15][16], and Mn 2 AlB 2 [17]. Other than the initial MAB phases, new layered borides including Nb 2 SB [18], Y 5 Si 2 B 5 [19], V 2 AlB [20], Zr 3 CdB 4 [21], V 5 Si 3 B [22], and Hf 2 PdB [23] have also been reported, which riches the family of MAB phases.…”

Section: Introduction mentioning

confidence: 99%

Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB—VIB transition metals)

Zhang²,

Zhou³

2022

J Adv Ceram

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MAB phases are layered ternary compounds with alternative stacking of transition metal boride layers and group A element layers. Until now, most of the investigated MAB phases are concentrated on compounds with Al as the A element layers. In this work, the family of M5SiB2 (M = IVB—VIB transition metals) compounds with silicon as interlayers were investigated by density functional theory (DFT) methods as potential MAB phases for high-temperature applications. Starting from the known Mo5SiB2, the electronic structure, bonding characteristics, and mechanical behaviors were systematically investigated and discussed. Although the composition of M5SiB2 does not follow the general formula of experimentally reported (MB)2zAx(MB2)y (z = 1, 2; x = 1, 2; y = 0, 1, 2), their layered structure and anisotropic bonding characteristics are similar to other known MAB phases, which justifies their classification as new members of this material class. As a result of the higher bulk modulus and lower shear modulus, Mo5SiB2 has a Pugh’s ratio of 0.53, which is much lower than the common MAB phases. It was found that the stability and mechanical properties of M5SiB2 compounds depend on their valence electron concentrations (VECs), and an optimum VEC exists as the criteria for stability. The hypothesized Zr and Hf containing compounds, i.e., Zr5SiB2 and Hf5SiB2, which are more interesting in terms of high-temperature oxidation/ablation resistance, were found to be unfortunately unstable. To cope with this problem, a new stable solid solution (Zr0.6Mo0.4)5SiB2 was designed based on VEC tuning to demonstrate a promising approach for developing new MAB phases with desirable compositions.

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Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): A DFT insight

Cited by 12 publications

References 91 publications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

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

Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB—VIB transition metals)

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Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): A DFT insight

Cited by 12 publications

References 91 publications

Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

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

Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB—VIB transition metals)

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Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): A DFT insight

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

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