First-principles study of electronic structure, mechanical and optical properties of V<sub>4</sub>AlC<sub>3</sub>

Li, Chenliang; Wang, Biao; Li, Yuanshi; Wang, Rui

doi:10.1088/0022-3727/42/6/065407

Cited by 38 publications

(26 citation statements)

References 35 publications

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“…The results show that the total energies of b-M 4 AlN 3 are lower than those of the corresponding a-M 4 AlN 3 , indicating that b-M 4 AlN 3 is more stable. The result is contrary to others M 4 AX 3 compounds that have been synthesized in experiment [2,8,9]. Therefore, future experimental measurements will test our calculated results.…”

Section: Methodscontrasting

confidence: 67%

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

Wang

2011

Physica Status Solidi (b)

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The structural and mechanical properties of some new nanolaminate compounds M 4 AlN 3 (M ¼ V, Nb, and Ta) have been investigated using the first-principles method. The results show that b-Nb 4 AlN 3 is formed more easily than others M 4 AlN 3 compound, and b-M 4 AlN 3 are potential candidates for hard materials. The relationship between the mechanical properties and atomic number of the metal M is also discussed. The calculated Debye temperature u D show that these compounds are hard with a large wave velocity and have high thermal conductivity.1 Introduction The nanolaminate ternary ceramics M n þ 1 AX n , where n ¼ 1, 2, or 3, M is an early transition metal, A is an A-group element and X is carbon or nitrogen, have received tremendous attention due to their unique chemical, physical, electrical, and mechanical properties [1]. These compounds crystallize in a space group of P6 3 /mmc symmetry and their crystal structures can be described as the nanoscale sheets of edge-sharing transition metal carbide or nitride octahedral M 6 X coupled with interleaved planar close-packed A-group element layers [2,3]. Due to the nanolaminate crystal structure, these compounds exhibit some astonishing properties of both ceramics and metals, such as high Young's modulus, high melting point, low density, good thermal and electrical conductivity, resistance to thermal shock and high-temperature oxidation, high damage tolerance, microscale ductility at room temperature, and good high-temperature stability [4]. These extraordinary properties are attractive for a number of technological applications.Up to now, more than 50 M 2 AX compounds have been identified in experiments. Compared with M 2 AX compounds, the synthesized M 4 AX 3 compounds are rather rare, only eight

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Section: Methodscontrasting

confidence: 67%

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

Wang

2011

Physica Status Solidi (b)

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“…"Ti-based" contacts to SiC are in use and typically contain Ti 3 SiC 2 formed by solid state reactions [191,192,326]. A more exotic suggestion is the claim (based on theoretical calculations of the dielectric function and infrared emittance [327,328]) that Ti 4 AlN 3 and V 4 AlC 3 have the potential to be used as a coating on spacecrafts to avoid solar heating and also increase the radiative cooling in future space missions to Mercury. The most widespread application resulting from the research on thin-film MAX phases is, however, not a MAX-phase thin film, but a Ti-Si-C-based nanocomposite coating marketed under the trade name MaxPhase (originally synthesized by sputtering from Ti 3 SiC 2 targets, hence the trade name, see sections 2.1.3.6 and 5.1).…”

Section: Applicationsmentioning

confidence: 99%

The M+1AX phases: Materials science and thin-film processing

et al. 2010

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This article is a critical review of the M n+1 AX n phases ("MAX phases", where n =1, 2, or 3) from a materials science perspective. MAX phases are a class of hexagonal-structure ternary carbides and nitrides ("X") of a transition metal ("M") and an A-group element. The most well known are Ti 2 AlC, Ti 3 SiC 2 , and Ti 4 AlN 3 . There are ~60 MAX phases with at least 9 discovered in the last five years alone. What makes the MAX phases fascinating and potentially useful is their remarkable combination of chemical, physical, electrical, and mechanical properties, which in many ways combine the characteristics of metals and ceramics. For example, MAX phases are typically resistant to oxidation and corrosion, elastically stiff, but at the same time they exhibit high thermal and electrical conductivities and are machinable. These properties stem from an inherently nanolaminated crystal structure, with M n+1 X n slabs intercalated with pure A-element layers. The research on MAX phases has been accelerated by the introduction of thin-film processing methods.Magnetron sputtering and arc deposition have been employed to synthesize single-crystal material by epitaxial growth, which enables studies of fundamental materials properties. However, the surface-initiated decomposition of M n+1 AX n thin films into MX compounds at temperatures of 1000-1100 °C is much lower than the decomposition temperatures typically reported for the corresponding bulk material. We also review the prospects for low-temperature synthesis, which is essential for deposition of MAX phases onto technologically important substrates. While deposition of MAX phases from the archetypical Ti-Si-C and Ti-Al-N systems typically require synthesis temperatures of ~800 °C, recent results have demonstrated that V 2 GeC and Cr 2 AlC can be deposited at ~450 °C. Also, thermal spray of Ti 2 AlC powder has been used to produce thick coatings. We further treat progress in the use of first-principles calculations for predicting hypothetical MAX phases and their properties. Together with advances in processing and materials 3 analysis, this progress has led to recent discoveries of numerous new MAX phases such as Ti 4 SiC 3 , Ta 4 AlC 3 , and Ti 3 SnC 2 . Finally, important future research directions are discussed. These include charting the unknown regions in phase diagrams to discover new equilibrium and metastable phases, as well as research challenges in understanding their physical properties, such as the effects of anisotropy, impurities, and vacancies on the electrical properties, and unexplored properties such as superconductivity, magnetism, and optics. 4

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“…The investigation of optical functions serves as a powerful tool in analyzing the electronic features of solids. Furthermore, studied MAX phases are predicted to be potential coating materials for spacecraft to reduce solar heating significantly . So, we aim to study the mechanical and dynamical stability, the thermodynamic and optical properties of the predicted compound Sc 2 InC including its charge density, Fermi surface, Mulliken population analysis, theoretical Vickers hardness for the first time.…”

Section: Introductionmentioning

confidence: 99%

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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First-principles study of electronic structure, mechanical and optical properties of V₄AlC₃

Cited by 38 publications

References 35 publications

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

The M+1AX phases: Materials science and thin-film processing

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

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First-principles study of electronic structure, mechanical and optical properties of V4AlC3

Cited by 38 publications

References 35 publications

First principles prediction of structural and mechanical properties of the nanolaminate compound M4AlN3 (M = V, Nb, and Ta)

First principles prediction of structural and mechanical properties of the nanolaminate compound M4AlN3 (M = V, Nb, and Ta)

The M+1AX phases: Materials science and thin-film processing

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

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First-principles study of electronic structure, mechanical and optical properties of V₄AlC₃

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

First principles prediction of structural and mechanical properties of the nanolaminate compound M₄AlN₃ (M = V, Nb, and Ta)

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