Recently synthesized (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

Ali, M. A.; Naqib, S. H.

doi:10.1039/d0ra06435a

Cited by 63 publications

(32 citation statements)

References 110 publications

(156 reference statements)

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“…The computed transverse sound velocities are much lower than the longitudinal sound velocity ; [82] more energy is required to vibrate neighboring atoms during the propagation of a transverse wave, which results in the loss of wave energy and therefore reduced wave velocity. [83] The values of Θ D decrease up to x ¼ 0.20, after which there is an increase for x ¼ 0.25, which is in accord with the elastic moduli for (Ta 1Àx Hf www.advancedsciencenews.com www.pss-b.com…”

Section: Thermodynamic Propertiessupporting

confidence: 75%

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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Section: Thermodynamic Propertiessupporting

confidence: 75%

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 calculation of elastic constants C ij via the CASTEP code was performed using an efficient stress–strain method. 48 , 49 The stress–strain relationship is usually expressed by the generalized Hooke’s law: σ ij = C ijkl ε kl . Here, the fourth-order elastic stiffness tensor C ijkl contains 81 components, and σ ij and ε kl are the second-order stress tensor and strain tensor, respectively.…”

Section: Resultsmentioning

confidence: 99%

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

et al. 2021

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Boron-rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical, and mechanical properties of recently synthesized boron-rich chalcogenide compounds B 12 X (X = S and Se) using density functional theory for the first time. The effects of exchange and correlation functionals on these properties are also investigated. The consistency of the obtained crystal structure with the reported experimental results has been checked in terms of lattice parameters. The considered materials are mechanically stable, brittle, and elastically anisotropic. Furthermore, the elastic moduli and hardness parameters are calculated, which show that B 12 S can be treated as a prominent member of the hard materials family compared to B 12 Se. The origin of differences in hardness is explained on the basis of density of states near the Fermi level. Reasonably good values of fracture toughness and the machinability index for B 12 X (X = S and Se) are reported. The melting point, T m , for the B 12 S and B 12 Se compounds suggests that both solids are stable, at least up to 4208 and 3577 K, respectively. Indirect band gaps of B 12 S (2.27 eV) and B 12 Se (1.30 eV) are obtained using the HSE06 functional. The energy gaps using local density approximation (LDA) and generalized gradient approximation (GGA) are found to be significantly lower. The electrons of the B 12 Se compound show a lighter average effective mass than that of the B 12 S compound, which signifies a higher mobility of charge carriers in B 12 Se. The optical properties such as the dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using GGA-PBE and HSE06 methods and discussed in detail. These compounds possess bulk optical anisotropy, and excellent absorption coefficients in the visible-light region along with very low static values of reflectivity spectra (range of 7.42–14.0% using both functionals) are noted. Such useful features of the compounds under investigation show promise for applications in optoelectronic and mechanical sectors.

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“…[1]. Moreover, researchers are also trying to manipulate the composition and structure to achieve better combination of the properties such as different alloys/solid solutions [13][14][15][16][17][18][19][20][21], M 2 A 2 X [22][23][24] and M 3 A 2 X 2 [25], rare-earth i-MAX phases [26,27], 212 MAX phases [28][29][30], 314 MAX phases [28,31], MAX phase borides [6,[32][33][34][35][36][37][38]and two-dimensional (2D) MAX phase derivatives termed MXenes [39,40].…”

Section: Introductionmentioning

confidence: 99%

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

Ali

Qureshi

2021

RSC Adv.

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Recently synthesized (Ti_1−xMo_x)₂AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

Abstract: The structural, electronic, mechanical and thermodynamic properties of (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) were explored using density functional theory.

Cited by 63 publications

References 110 publications

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

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

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

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Recently synthesized (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

Abstract: The structural, electronic, mechanical and thermodynamic properties of (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) were explored using density functional theory.

Cited by 63 publications

References 110 publications

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

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

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications

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Recently synthesized (Ti_1−xMo_x)₂AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

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

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

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications