Thermal explosion synthesis of first Te-containing layered ternary Hf2TeB MAX phase

Zhang, Qiqiang; Zhou, Yanchun; San, Xingyuan; Wan, Detian; Bao, Yiwang; Feng, Qingguo; Grasso, Salvatore; Hu, Chunfeng

doi:10.1016/j.jeurceramsoc.2022.09.051

Cited by 23 publications

(15 citation statements)

References 21 publications

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“…X‐site boron atoms tune the superconducting critical temperature by lowering the interaction energy, which was influenced by the low density of states (DOS) at the Fermi level of boride 25 . This success indicates that the X‐site element of MAX phases may have more substituents than C and N. Then several MAX phases have been synthesized with B at the X‐site element such as Hf 2 SB, 26 Zr 2 SB, 26 Zr 2 SeB, 27 Hf 2 SeB, 27 and Hf 2 TeB 28 . In a recent experiment, a surprising phenomenon was observed during the synthesis of the boride MAX phase with Se at the A‐site that the Se atom partially replaced B at the X‐site after completely occupying the A‐site 29 .…”

Section: Introductionmentioning

confidence: 99%

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

et al. 2023

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The discovery of a series of MAX phases, Zr2Se(B1‐xSex), with Se at both A‐ and X‐sites, drives a new chemical diversity to the MAX family. Here, we employed the density functional theory (DFT) approach to realize the diversity in physical properties of Zr2Se(B1‐xSex). All compositions of Zr2Se(B1‐xSex) are mechanically stable and the dynamical stability of the end member Zr2SeSe is confirmed. The elastic constant C33 and bulk moduli B show a decrease almost monotonically with Se‐content x while other constants and moduli change irregularly. All elastic constants and moduli except C12 and C13 are highest for the end member Zr2SeB. Additionally, the Vickers hardness, Debye temperature, minimum thermal conductivity, and lattice thermal conductivity are highest for Zr2SeB. The increase of Se‐content x at X‐site reduces most of the properties of Zr2Se(B1‐xSex). The electronic band structures change drastically with increasing Se‐content x. This diversity in electronic band structures is mainly the reason for the diversity in physical properties of Zr2Se(B1‐xSex). All compositions of Zr2Se(B1‐xSex) have the potential to be thermal barrier coating materials, and Zr2SeB has the potential to be etched into 2D MXene, Zr2B.

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Section: Introductionmentioning

confidence: 99%

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

et al. 2023

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“…MAX phase is a class of ternary layered compounds with the chemical formula of M n +1 AX n ( n = 1–3), in which M element is an early transition metal, A element is the main group element, and X element is C, N, or B 1–7 . With different n values, MAX phases can be divided into 211 phases, 312 phases, and 413 phases.…”

Section: Introductionmentioning

confidence: 99%

“…MAX phase is a class of ternary layered compounds with the chemical formula of M n+1 AX n (n = 1-3), in which M element is an early transition metal, A element is the main group element, and X element is C, N, or B. [1][2][3][4][5][6][7] With different n values, MAX phases can be divided into 211 phases, 312 phases, and 413 phases. Currently, the vast majority of MAX phases are 211 phases, with only 11 types of 312 Qiqiang Zhang and Bo Wen contributed equally to the work.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of new lead‐containing MAX phases of Zr₃PbC₂ and Hf₃PbC₂

et al. 2023

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In this work, two new 312 MAX phases of Zr3PbC2 and Hf3PbC2 were successfully synthesized by spark plasma sintering. It is the first discovery of lead‐containing 312 MAX phases, which together with M2PbC (M = Ti, Zr, Hf) form the lead‐containing MAX phase family. Considering the extremely low electrical conductivity of Hf2PbC, these two new compounds are of great research value. Based on the Rietveld refinement results, their lattice parameters and atomic positions were well determined, as a = 3.3771(5) Å, c = 20.0070(9) Å for Zr3PbC2 and a = 3.3357(1) Å, c = 19.7659(8) Å for Hf3PbC2, where M atoms are located at (0, 0, 0) and (1/3, 2/3, 0.1258(6)[Zr]; 0.1255(2)[Hf]), Pb atoms are located at (0, 0, 1/4), and C atoms are located at (1/3, 2/3, 0.0663(2)[Zr]; 0.0641(3)[Hf]), respectively. Additionally, the typical laminar microstructure of Zr3PbC2 and Hf3PbC2 grains was observed.

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“…Since sulfur, selenium, and tellurium are in the same periodic table group with similar electronic structures, tellurium is also expected to be a potential A-site element of the ternary carbides and/or borides belonging to the MAX phase family. Zhang et al brought the B-Te chemistry to light by synthesizing the first tellurium (Te)-containing layered ternary compound Hf 2 TeB using the thermal explosion method . The dynamical stability and mechanical properties of Hf 2 TeB have also been investigated by Zhou et al Since the Hf 2 TeB MAX phase has yet to be completely investigated, more theoretical data, such as elastic anisotropy indices, thermodynamical properties, and optical properties, should be scrutinized.…”

Section: Introductionmentioning

confidence: 99%

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te]

Islam,

Ali

et al. 2023

ACS Omega

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In this work, density functional theory (DFT)-based calculations were performed to compute the physical properties (structural stability, mechanical behavior, and electronic, thermodynamic, and optical properties) of synthesized MAX phases Hf 2 SB, Hf 2 SC, Hf 2 SeB, Hf 2 SeC, and Hf 2 TeB and the as-yet-undiscovered MAX carbide phase Hf 2 TeC. Calculations of formation energy, phonon dispersion curves, and elastic constants confirmed the stability of the aforementioned compounds, including the predicted Hf 2 TeC. The obtained values of lattice parameters, elastic constants, and elastic moduli of Hf 2 SB, Hf 2 SC, Hf 2 SeB, Hf 2 SeC, and Hf 2 TeB showed fair agreement with earlier studies, whereas the values of the aforementioned parameters for the predicted Hf 2 TeC exhibit a good consequence of B replacement by C. The anisotropic mechanical properties are exhibited by the considered MAX phases. The metallic nature and its anisotropic behavior were revealed by the electronic band structure and density of states. The analysis of the thermal properties—Debye temperature, melting temperature, minimum thermal conductivity, and Grüneisen parameter—confirmed that the carbide phases were more suited than the boride phases considered herein. The MAX phase’s response to incoming photons further demonstrated that they were metallic. Their suitability for use as coating materials to prevent solar heating was demonstrated by the reflectivity spectra. Additionally, this study demonstrated the impact of B replacing C in the MAX phases.

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Thermal explosion synthesis of first Te-containing layered ternary Hf2TeB MAX phase

Cited by 23 publications

References 21 publications

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Synthesis of new lead‐containing MAX phases of Zr₃PbC₂ and Hf₃PbC₂

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te]

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Thermal explosion synthesis of first Te-containing layered ternary Hf2TeB MAX phase

Cited by 23 publications

References 21 publications

Realization of diversity in physical properties of Zr2Se(B1‐xSex) MAX phases through DFT approach

Realization of diversity in physical properties of Zr2Se(B1‐xSex) MAX phases through DFT approach

Synthesis of new lead‐containing MAX phases of Zr3PbC2 and Hf3PbC2

DFT Insights into MAX Phase Borides Hf2AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf2AC [A = S, Se, Te]

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Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Synthesis of new lead‐containing MAX phases of Zr₃PbC₂ and Hf₃PbC₂

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te]