First-principles study of structural, electronic and elastic properties of Nb4AlC3

Bouhemadou, A.

doi:10.1590/s0103-97332010000100009

Cited by 75 publications

(37 citation statements)

References 37 publications

(41 reference statements)

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“…A plane-wave basis set was used to solve the KohnSham equations in the pseudopotential implementation of the DFT-LDA. The major advantages of this approach are: the ease of computing forces and stresses; good convergence control with respect to all employed computational parameters; favourable scaling with number of atoms in the system and the ability to make cheaper calculations by neglecting core electrons [29].…”

Section: Methodsmentioning

confidence: 99%

“…Hence, at low temperatures the Debye temperature calculated from elastic constants is the same as that determined from specic heat measurements. One of the standard methods to calculate the Debye temperature (θ D ) is from elastic constants data, since θ D may be estimated from the average sound velocity, v m by the following equation [29]:…”

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

“…where v l and v t are the longitudinal and transverse sound velocity obtained using the shear modulus G, the bulk modulus B and the density g from Navier's equation [29]:…”

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

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First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

et al. 2012

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First principles study of structural, elastic properties and anisotropy eect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.

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Section: Methodsmentioning

confidence: 99%

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

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First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

et al. 2012

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“…Interestingly, under loads above 4.9 N, the hardness is higher for the top surface than the side surface. Bouhemadou [34] confirmed that the compressibility of Nb 4 AlC 3 was greater along the c-axis than along the a-axis. Because the indent is the result of compressive, shearing and tensile stresses, higher hardness is expected for the textured side surface.…”

Section: Resultsmentioning

confidence: 84%

“…Electrical conductivity measurements revealed higher values perpendicular (0.81 × not from Al electrons, owing to a scooping effect resulting from the presence of the Nb d states [34]. Therefore, Al electrons should not significantly contribute to the conduction.…”

Section: Resultsmentioning

confidence: 93%

Physical and mechanical properties of highly textured polycrystalline Nb₄AlC₃ceramic

Sakka

Nishimura

et al. 2011

Science and Technology of Advanced Materials

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Highly textured polycrystalline Nb 4 AlC 3 ceramic was fabricated by slip casting in a strong magnetic field followed by spark plasma sintering. Its Lotgering orientation factor was determined on the textured top and side surfaces as f (00l) ∼ 1.0 and f (hk0) = 0.36, respectively. This ceramic showed layered microstructure at the scales ranging from nanometers to millimeters. The as-prepared ceramic had excellent anisotropic physical properties. Along the c-axis direction, it showed higher hardness, bending strength, and fracture toughness of 7.0 GPa, 881 MPa and 14.1 MPa m 1/2 , respectively, whereas higher values of electrical conductivity (0.81 × 10 6 −1 m −1 ), thermal conductivity (21.20 W m −1 K −1 ) and Young's modulus (365 GPa) were obtained along the a-or b-axis direction.

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Newly Synthesized Ta‐Based MAX Phase (Ta_1−xHf_x)₄AlC₃ and (Ta_1−xHf_x)₄Al_0.5Sn_0.5C₃ (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties

Ali

2020

Physica Status Solidi (b)

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The possession of combined properties of metals and ceramics defines the MAX phase materials as an integrated version of metal-ceramics. [1] The large family of MAX phase nanolaminates contains an early transition metal as M; an element belonging to groups 12-16 as A, and either C or N as X. The electrical conductivity, thermal conductivity, machinability, and mechanical strength of MAX compounds are similar to those of metallic materials, but at the same time they possess excellent corrosion and oxidation resistance and mechanical properties at high temperature similar to those of ceramics. Such outstanding combinations put MAX phases into an extraordinary class of materials [2] and make them potential candidates for use in a long list of applications, such as in sensors, electrical contacts, and especially in high-temperature engineering, superconductivity, fuel cells, the nuclear industry, and spintronics. [3-9] The laminated structure containing A layers (Sn, Al, Ge, etc.) in between the M n þ 1 X n sheets (e.g., TaC) is the key factor for the hybrid properties of metals and ceramics [10,11] in MAX compounds. The aforementioned physical properties and structural features of MAX phase materials have attracted substantial research effort from the scientific community. So far, about 80 distinct compounds of ternary MAX phases have already been synthesized [2] out of a possible 665 viable MAX phases (M n þ 1 AX n , n ¼ 1-4) indicated by extensive phase stability investigations. [12-24] Discovering novel MAX phase solid solutions from the existing list opens a new door for research, and extends the long list of applications of the MAX phase materials. The solid solutions can be produced by mixing of M, A, and/or X elements with each other. Such an approach not only enlarges the number of MAX phase members, but also significantly enhances the decisive properties such as resistance to oxidation, [25] fracture toughness, [26] strength, [25] and self-healing properties, [27] which enhance the scope of their potential applications. Nowotny et al. [28] have reported MAX solid solutions with the compositions (Ti 0.5 Nb 0.5) 2 AlC, (Ti 0.4 Ta 0.6) 2 AlC, (V 0.65 Ta 0.35) 2 AlC, (V 0.5 Nb 0.5) 2 AlC, (Nb 0.6 Zr 0.4) 2 AlC, and (Nb 0.8 Zr 0.2) 2 AlC. A considerable improvement in compressive strength has already been reported for (Ti 1Àx V x) 2 AlC [29] and Ti 2 AlC 1Àx N x. [30] Similar prospects motivate researchers to investigate other MAX phase solid solutions: (Zr,Nb) 2 (Al,Sn)C, [31] (Zr,Ti) 2 (Al,Sn)C, [32] (Zr 1Àx Ti x) 2 AlC, [33,34] (Zr,M) 2 AlC[M ¼ Cr, Ti, or Mo] and Zr 2 (Al,A)C [A ¼ S, As, Sn, Sb, and Pb], [35,36] (Zr,Ti) 3 AlC 2 , [37] and (Ti 1Àx , Mo x) 2 AlC. [38] Moreover, Naguib et al. [39] synthesized the solid solutions (Ti 0.5 V 0.5) 3 AlC 2 , (Nb 0.5 V 0.5) 2 AlC, (Nb 0.5 V 0.5) 4 AlC 3 , and (Nb 0.8 Zr 0.2) 2 AlC and have listed 60 known solid solutions till date.

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First-principles study of structural, electronic and elastic properties of Nb4AlC3

Cited by 75 publications

References 37 publications

First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

Physical and mechanical properties of highly textured polycrystalline Nb₄AlC₃ceramic

Newly Synthesized Ta‐Based MAX Phase (Ta_1−xHf_x)₄AlC₃ and (Ta_1−xHf_x)₄Al_0.5Sn_0.5C₃ (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties

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First-principles study of structural, electronic and elastic properties of Nb4AlC3

Cited by 75 publications

References 37 publications

First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

Physical and mechanical properties of highly textured polycrystalline Nb4AlC3ceramic

Newly Synthesized Ta‐Based MAX Phase (Ta1−xHfx)4AlC3 and (Ta1−xHfx)4Al0.5Sn0.5C3 (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties

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Physical and mechanical properties of highly textured polycrystalline Nb₄AlC₃ceramic

Newly Synthesized Ta‐Based MAX Phase (Ta_1−xHf_x)₄AlC₃ and (Ta_1−xHf_x)₄Al_0.5Sn_0.5C₃ (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties