New MAX Phase Superconductor Ti&lt;sub&gt;2&lt;/sub&gt;GeC: A First-principles Study

Hadi, M. A.; Roknuzzaman, M.; Parvin, F.; Naqib, S. H.; Aftabuzzaman, M.

doi:10.3329/jsr.v6i1.16604

Cited by 39 publications

(18 citation statements)

References 47 publications

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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)

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129

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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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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)

Self Cite

129

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“…The expression for the ε 2 (ω) can be found elsewhere. 47,48 The Kramers-Kronig relations are used to derive the real part ε 1 (ω) of dielectric function. The other optical constants described in this section are derived from ε 1( ω) and ε 2 (ω) using the equations given in ref.…”

Section: Optical Properties At 0 Gpa and 5 Gpamentioning

confidence: 99%

First-principles study of SnO under high pressure

Ali

Islam

Jahan

et al. 2016

Int. J. Mod. Phys. B

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This article reports the first-principles study of SnO under high pressure within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of SnO. The elastic properties such as the elastic constants Cij, bulk modulus, shear modulus, Young modulus, anisotropic factor, Pugh ratio, Poisson's ratio are calculated and analyzed. Mechanical stability of SnO at all pressure is confirmed using Born stability conditions in terms of Cij. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at 0 (zero) and high pressure, respectively. Furthermore, the optical properties are also calculated. All the results are compared with those of the SnO where available but most of the results at high pressure are not compared due to unavailability of the results.

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“…The recent discovery of a magnetic MAX phase has extended the list of interesting properties of MAX family [7]. To date, a large number of MAX phase compounds have been synthesized [8][9][10][11][12][13][14][15][16][17] and their physical properties have also been studied [18][19][20][21][22][23][24][25][26][27]. Very recently, Lapauw et al has synthesized Hf 3 AlC 2 [28], which is the first member of 312 MAX phases in the Hf-Al-C system.…”

Section: Introductionmentioning

confidence: 99%

First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study

Roknuzzaman

Hadi

Ali

et al. 2017

Journal of Alloys and Compounds

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114

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The ground state physical properties of the newly synthesized 312 MAX compound, Hf 3 AlC 2 have been investigated using the first-principles density functional theory (DFT). The optimized unit cell parameters show good agreement with the experimental values. The calculated elastic constants and phonon dispersion confirm the mechanical and dynamical stabilities of this new compound. High bulk modulus, combined with low shear resistance and low Vickers hardness, indicates good machinability of Hf 3 AlC 2 , as expected for a metallic compound. On the other hand, significant stiffness due to large Young's modulus as well as the brittle nature according to the calculated Pugh's and Poison's ratios and Cauchy pressure are comparable to that of a ceramic. The present calculations show that Hf 3 AlC 2 is elastically and optically anisotropic. The chemical bonding in Hf 3 AlC 2 consists of a mixture of metallic, covalent and ionic contributions. The calculated Fermi surface contains quasi-twodimensional topology, which indicates possible superconductivity of Hf 3 AlC 2 . The new phase Hf 3 AlC 2 may also be a promising thermal barrier coating (TBC) material. The calculated enthalpy and entropy are found to increase with temperature above 100 K though a decrease is observed for the free energy.

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New MAX Phase Superconductor Ti<sub>2</sub>GeC: A First-principles Study

Cited by 39 publications

References 47 publications

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

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

First-principles study of SnO under high pressure

First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study

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