New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC

Hadi, M. A.

doi:10.1016/j.commatsci.2016.02.018

Cited by 77 publications

(44 citation statements)

References 27 publications

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“…The Vickers hardness value of 2.4 GPa is comparable to those obtained in other MAX phase compounds such as Mo 2 GaC with H v = 2.69 GPa, indicating the soft nature of Sc 2 InC.…”

Section: Resultssupporting

confidence: 76%

“…The structure consists of the stacking of n “ceramic” layer(s) inserted by an A “metallic” layer . A good number of MAX phase compounds have then been synthesized and the physical properties investigated . For example, the M 2 AX phases with M = (Ti, V, Cr, Nb, Ta, Zr, Hf); A = (Al, S, Sn, As, In, Ga), and X = (N, C) have been studied both experimentally and theoretically because of their attractive properties as stated earlier .…”

Section: Introductionmentioning

confidence: 99%

“…[2,[6][7][8] A good number of MAX phase compounds have then been synthesized [5,[18][19][20][21][22][23][24][25][26][27] and the physical properties investigated. [28][29][30][31][32][33][34][35][36][37][38][39][40][41] For example, the M 2 AX phases with M ¼ (Ti, V, Cr, Nb, Ta, Zr, Hf); A ¼ (Al, S, Sn, As, In, Ga), and X ¼ (N, C) have been studied both experimentally and theoretically because of their attractive properties as stated earlier. [1][2][3][4][5][42][43][44][45][46][47][48][49][50][51][52] Due to the continuing efforts by the scientific community existence of further MAX phases has been reported or proposed.…”

Section: Introductionmentioning

confidence: 99%

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Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis, theoretical Vickers hardness of predicted MAX phase Sc2InC. We revisited the structural, elastic, and electronic properties of the compound which assessed the reliability of our calculations. The analysis of the elastic constants and the phonon dispersion along with phonon density of states indicates the mechanical stability and dynamical stability of the Sc2InC. The Helmholtz free energy, internal energy, entropy specific heat capacity, and Debye temperature have also been calculated. Mulliken population analysis indicates the existence of prominent covalency in chemical bonding of Sc2InC. The electronic charge density mapping shows a combination of ionic, covalent and metallic bonding in the compound. The Fermi surface is comprised due to the low‐dispersive Sc 3d and C 2p states from the [ScC] blocks. The phase is expected to be a soft material and easily machinable due to its low Vickers hardness value. Furthermore, the analysis of various optical properties suggests that the nanolaminate Sc2InC is a promising candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a coating material to avoid solar heating.

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“…The Vickers hardness value of 2.4 GPa is comparable to those obtained in other MAX phase compounds such as Mo 2 GaC with H v = 2.69 GPa, indicating the soft nature of Sc 2 InC.…”

Section: Resultssupporting

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Chowdhury

Ali

Hossain

et al. 2017

Physica Status Solidi (b)

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“…These constants can be determined by computing the resulting stress generated due to applying a set of given homogeneous deformation of a finite value within the CASTEP code from first principles method . This method has been effectively used to predict the elastic properties of a series of materials together with metallic systems .…”

Section: Resultsmentioning

confidence: 99%

Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

Ali¹,

Hadi²,

Hossain³

et al. 2017

Physica Status Solidi (b)

123

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Using first‐principles calculations, the structural, elastic, and electronic properties of MoAlB have been investigated. The optimized lattice constants exhibit fair agreement with the experimental results. The computed elastic constants satisfy the mechanical stability conditions for MoAlB. The Mo‐based boride MoAlB is elastically anisotropic and classified as brittle material. This boride is expected to be thermally conductive due to its high Debye temperature of 693 K. The metallic conductivity of this compound is predicted by means of electronic structure calculations. The chemical bonding in MoAlB is basically covalent that is assured with the results of DOS, Mulliken population, and charge density distribution. The hardness value of 11.6 GPa for MoAlB suggests that it is relatively soft compared to many others borides. The Fermi surface is formed due to low dispersive Mo 4d‐like bands, which makes the compound a conductive one.

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“…3(b), we only plotted the DOS range from −15 to 5 eV. Research shows that most of the states at the Fermi energy in MAX phases come from the d orbitals of the transition metal M2728. This is also the case for MoAlB.…”

Section: Resultsmentioning

confidence: 99%

First-principles study of the electronic and optical properties of a new metallic MoAlB

Cui

Zhang

2016

Sci Rep

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The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0–23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.

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New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC

Cited by 77 publications

References 27 publications

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

First-principles study of the electronic and optical properties of a new metallic MoAlB

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New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC

Cited by 77 publications

References 27 publications

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties

Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

First-principles study of the electronic and optical properties of a new metallic MoAlB

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Product

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Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties

Predicted MAX Phase Sc₂InC: Dynamical Stability, Vibrational and Optical Properties