First‐principles study on the structural, phonon, and thermodynamic properties of the ternary carbides in Ti–Al–C system

Yang, Chen; Chu, Maoyou; Wang, Lijun; Bao, Xinhua; Lin, Yang; Shen, Jianyun

doi:10.1002/pssa.201127020

Cited by 27 publications

(9 citation statements)

References 37 publications

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“…Figure 8A shows the free energy versus temperature plot with similar characteristics wherein the free energy decreases gradually with increasing temperature. This behavior is due to the fact that both the internal energy and entropy increases with temperature, which leads to a decrease in the free energy 44 . Also, the inspection of the free energy plots depicts that flower-like MoS 2 nanostructures are thermodynamically stable in the studied temperature range.…”

Section: Resultsmentioning

confidence: 99%

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations

Pandey

Yadav

Singh

et al. 2016

Sci Rep

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In the present paper, the nature of electronic states and transport properties of nanostructured flower-like molybdenum disulphide grown by hydrothermal route has been studied. The band structure, electronic nature of charge, thermodynamics and the limit of phonon scattering through density functional theory (DFT) has also been studied. The band tail states, dynamics of trap states and transport of carriers was investigated through intensive impedance spectroscopy analysis. The direct fingerprint of density and band tail state is analyzed from the capacitance plot as capacitance reflects the capability of a semiconductor to accept or release the charge carriers with a corresponding change in its Fermi potential levels. A recently introduced infrared photo-carrier radiometry and density functional perturbation theory (DFPT) techniques have been used to determine the temperature dependence of carrier mobility in flower type-MoS2. The present study illustrates that a large amount of trapped charges leads to an underestimation of the measured effective mobility and the potential of the material. Thus, a continuous engineering effort is required to improve the quality of fabricated nanostructures for its potential applications.

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Section: Resultsmentioning

confidence: 99%

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations

Pandey

Yadav

Singh

et al. 2016

Sci Rep

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“…Nevertheless, due to technological advances such calculations are rapidly becoming practically feasible, and in recent years several MAX phase related theoretical studies dealing with temperature dependence have been published. While most of these studies have been dedicated to the characterization of thermodynamic properties such as heat capacity, thermal expansion, and bulk modulus [14][15][16][17][18], some of them have indeed focused on phase stability. However, their scopes have been limited to investigations of the relative stability between α and β MAX phase polymorphs [19][20][21].…”

mentioning

confidence: 99%

Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

Thore

Dahlqvist

Alling

et al. 2014

Computational Materials Science

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Methods based on first-principles calculations have proven effective for predicting the thermodynamic stability of materials that have not previously been considered. However, the vast majority of these predictions are based on 0 K calculations, which means that little is known about the effects of temperature on their accuracy. This causes considerable uncertainty with respect to stability predictions of new hypothetical phases.In this work we combine first-principles calculations with an optimization procedure to calculate the phase stability as a function of temperature for Ti 2 AlC, Ti 3 AlC 2 and Ti 4 AlC 3 MAX phases with respect to their most competing phases in the Ti-Al-C phase diagram, in a temperature interval from 0 to 2000 K. To model nonzero temperatures, we include effects from the electronic and vibrational free energies to the Gibbs free energy for all relevant competing phases. We show that, due to a mutual cancellation of the temperature dependent energy terms, the results of neither the harmonic nor the quasiharmonic calculations differ significantly from the calculated 0 K formation energies. We thus provide a plausible explanation for the success of previous 0 K predictions, an explanation which also serves as evidence for the hypothesis that the phase stability in many materials systems is primarily governed by the 0 K energy terms.

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“…Although 2D titanium carbides seem to exhibit special crystal structures and morphologies, they are also closely related to the synthesis processes of 3D titanium carbide particles, which can be seen in the thermodynamic calculation of Al-Ti-C system [74,75]. For instance, the first step of the reaction with Al, Ti and C with specific ratios and synthetic parameters will form Ti n+1 AlC n ( n = 2 or 3), which are the precursor phases (named MAX) mentioned previously.…”

Section: The Synthesis and Characterization Of Two-dimensional Titmentioning

confidence: 99%

“…It isinexpensive and has good stability, while its average size is relatively large. In previous studies, graphite particles of approximately 5 μm, 15 μm, 38 μm or even 48 μm were reported as used to fabricate TiC [30,75,80,86]. Becasuse graphite has a large size, it always becomes a residual phase in the reactant and has not been completely reacted with Ti, except for via some special measures [81].…”

Section: The Synthesis and Characterization Of Three-dimensional Tmentioning

confidence: 99%

The Synthesis, Structure, Morphology Characterizations and Evolution Mechanisms of Nanosized Titanium Carbides and Their Further Applications

Dong

Qiu

et al. 2019

Nanomaterials

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It is widely known that the special performances and extensive applications of the nanoscale materials are determined by their as-synthesized structures, especially their growth sizes and morphologies. Hereinto, titanium carbides, which show brilliant comprehensive properties, have attracted considerable attention from researchers. How to give full play to their potentials in the light-weight manufacture, microwave absorption, electromagnetic protection, energy conversion and catalyst areas has been widely studied. In this summarized article, the synthesis methods and mechanisms, corresponding growth morphologies of titanium carbides and their further applications were briefly reviewed and analyzed according to their different morphological dimensions, including one-dimensional nanostructures, two-dimensional nanosheets and three-dimensional nanoparticles. It is believed that through the investigation of the crystal structures, synthesis methods, growth mechanisms, and morphology characterizations of those titanium carbides, new lights could be shed on the regulation and control of the ceramic phase specific morphologies to meet with their excellent properties and applications. In addition, the corresponding development prospects and challenges of titanium carbides with various growth morphologies were also summarized.

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First‐principles study on the structural, phonon, and thermodynamic properties of the ternary carbides in Ti–Al–C system

Cited by 27 publications

References 37 publications

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations

Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

The Synthesis, Structure, Morphology Characterizations and Evolution Mechanisms of Nanosized Titanium Carbides and Their Further Applications

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