Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6

Zhou, Yanchun; Xiang, Huimin; Dai, Fu‐Zhi; Feng, Zhihai

doi:10.1080/21663831.2017.1317047

Cited by 86 publications

(29 citation statements)

References 23 publications

(27 reference statements)

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“…Figure A shows the band structure of Y 5 Si 2 B 8 . Similar to other transition metal borides, other MAB phases and MAX phases, valence and conduction bands overlap across the Fermi level, implying the presence of metallic bonding and metallic conductivity in Y 5 Si 2 B 8 . The finite states at Fermi level in the total density of states curve (Figure B) also indicate the presence of metallic bond in Y 5 Si 2 B 8 .…”

Section: Discussionmentioning

confidence: 71%

“…The second order elastic constants c ij of Y 5 Si 2 B 8 are given in Table . For comparison, the second order elastic constants c ij of YB 4 and other MAB phases including Cr 2 AlB 2 , Cr 3 AlB 4 and Cr 4 AlB 6 are also listed in the table. Using the second order elastic constants in Table , we can study the mechanical stability of Y 5 Si 2 B 8 first.…”

Section: Resultsmentioning

confidence: 99%

“…Polycrystalline bulk MoAlB was also prepared by Kota et al and relatively low hardness (10.6 GPa), good electrical and thermal conductivities, and excellent oxidation resistance were reported, which are very similar to those of MAX phases . Theoretically, metallic conductivity was predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and MoAlB . In addition, relatively low Yong's modulus was predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and MoAlB .…”

Section: Introductionmentioning

confidence: 90%

“…Theoretically, metallic conductivity was predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and MoAlB . In addition, relatively low Yong's modulus was predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and MoAlB . Notably, anisotropic electrical and elastic properties, low shear deformation resistance were predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and the predicted possible slip systems are (100)[010], (010)[100], (010)[001], and (001)[010] for Cr 2 AlB 2 , (010)[001] and (001)[010] for Cr 3 AlB 4 and Cr 4 AlB 6.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, relatively low Yong's modulus was predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and MoAlB . Notably, anisotropic electrical and elastic properties, low shear deformation resistance were predicted for Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 and the predicted possible slip systems are (100)[010], (010)[100], (010)[001], and (001)[010] for Cr 2 AlB 2 , (010)[001] and (001)[010] for Cr 3 AlB 4 and Cr 4 AlB 6. The above theoretical and experimental results clearly indicate that MAB phases are electrically conductive, stiff, but tolerant to damage with low shear deformation resistance, and resistant to high‐temperature oxidation similar to MAX phases, which opens a door to design and tailor the properties of transition metal borides for high and ultrahigh‐temperature applications.…”

Section: Introductionmentioning

confidence: 99%

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Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

et al. 2018

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Layer structured MAB phases (M=transition metal, A=IIIA or IVA group element, B is boron) are promising ternary borides for high and ultrahigh‐temperature applications. Herein, a new MAB phase Y5Si2B8 consisting of alternative stacking of YB4 and Y3Si2 slabs along the [001] direction is investigated. Density functional theory (DFT) calculations on the electronic structure and chemical bonding reveal that this new MAB phase has diverse chemical bonding and properties similar to MAX phases. The strong covalent bonds in the two‐dimensional B network on (001) plane in the YB4 slab and between Si atoms on (002) plane in the Y3Si2‐slab warrant the high stiffness (Ex=288 GPa) of Y5Si2B8 in the ab plane and the weak Y2‐Si and Y1‐B2 bonds that connecting the YB4 and Y3Si2 slabs underpin the low Young's modulus in [001] direction (Ez=200 GPa). The low shear deformation resistance is due to the presence of the metallic bond and the weak bond within the B6 octahedral. The possible slip systems are {001}< 100> and {110}< 111> . Based on the low shear modulus (G = 104 GPa) and Pugh's ratio G/B, Y5Si2B8 is predicted as a damage tolerant MAB phase. Y5Si2B8 is also predicted electrically conductive and the conductivity is higher in directions parallel to ab plane. In addition, temperature‐dependent phonon and electron heat capacity are predicted based on the electron and phonon density of states analysis.

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Section: Discussionmentioning

confidence: 71%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

et al. 2018

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Highly Active and Abundant MAB Phases Ni_n+1ZnB_n (n = 1, 2) toward Hydrogen Evolution

Rezaie

Lee

Yapo

et al. 2021

Adv Energy and Sustain Res

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Whilst MXenes (2D carbides and nitrides) have become highly popular in several research fields including the hydrogen evolution reaction (HER), unfortunately they are not competitive HER electrocatalysts in their bulk form (MAX phases). The related MAB (2D-like bulk borides) phases and the derived 2D MBenes, however, are less studied but show better HER properties. Herein, two highly HER-active and abundant MAB phases, Ni nþ1 ZnB n (n ¼ 1, 2), are studied experimentally and computationally. The pressed pellet electrodes from bulk polycrystalline powders of these phases drive a current density of 10 mA cm À2 at impressive overpotentials of η 10 ¼ À0.171 V (n ¼ 1) and η 10 ¼ À0.145 V (n ¼ 2) to efficiently produce hydrogen. Density functional theory (DFT) calculations prove that the most active site is the hollow site on the nickel basal plane, showing a free energy value comparable to that of the hollow site of Pt (111). This study paves the way for further development of bulk and nanoscale MAB phases for clean energy applications.

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Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆

Rastogi

Rajpoot

Rastogi

et al. 2019

Int J of Quantum Chemistry

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Theoretical investigation of different physical parameters of Cr4AlB6 have been done within the framework of density functional theory. Cr4AlB6 is a no band gap material. Its Cr‐3d states contributes the most at the Fermi level. Thermal properties are investigated using quasi‐harmonic Debye model as implemented in Gibbs code for different values of pressure and temperature. Study of transport property suggests that its electrical conductivity increases nonlinearly with increase in temperature but the relative change in its value is very low whereas its thermal conductivity increases linearly with the increase in temperature and relative increase in thermal conductivity is very high. The behavior of Cr4AlB6 is anisotropic and property is ceramic. It has potential applications in making ceramic capacitors. Its reflectivity is high in low energy region. It suggests that material can be used as coating material for far‐infrared radiation. Study of the transport property suggests that because of very high value of thermal conductivity, it can be used for heat sink applications.

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Electrical conductive and damage-tolerant nanolaminated MAB phases Cr₂AlB₂, Cr₃AlB₄ and Cr₄AlB₆

Cited by 86 publications

References 23 publications

Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Highly Active and Abundant MAB Phases Ni_n+1ZnB_n (n = 1, 2) toward Hydrogen Evolution

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆

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Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6

Cited by 86 publications

References 23 publications

Y5Si2B8: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Y5Si2B8: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Highly Active and Abundant MAB Phases Nin+1ZnBn (n = 1, 2) toward Hydrogen Evolution

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr4AlB6

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Electrical conductive and damage-tolerant nanolaminated MAB phases Cr₂AlB₂, Cr₃AlB₄ and Cr₄AlB₆

Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Y₅Si₂B₈: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure

Highly Active and Abundant MAB Phases Ni_n+1ZnB_n (n = 1, 2) toward Hydrogen Evolution

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆