Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases

Qureshi, Muhammad Waqas; Ma, Xinxin; Tang, Guangze; Paudel, Ramesh; Paudyal, Durga

doi:10.1016/j.commatsci.2021.111013

Cited by 6 publications

(1 citation statement)

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“…We considered a 3 × 3 × 1 supercell with displaced atoms (72 atoms) for lattice dynamical and thermodynamic properties. Previous literature confirms that there is no significant contribution of the correlational effects for this Ti-based MAX phase nitrides [40]. Thus, we have not included the U parameter (additional correlation effect) in the current study.…”

Section: Computational Methodologymentioning

confidence: 91%

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)

Srinivasan,

Rana

2023

Phys. Scr.

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We have used the theoretical ab initio approach to scrutinize the electronic and other physical properties of Ti2AN (A = Tl and Pb). Geometrical optimization has been carried out to obtain accurate lattice constants and internal coordinates. The formation energies of Ti2TlN and Ti2PbN are found to be negative, which confirms their stability. The aforementioned compounds are found to be metallic because of their zero-band gaps. The metallicity fm (x 10−3) of Ti2TlN and Ti2PbN phases were determined to be 1.77 and 2.11, respectively. In addition, we evaluate the elastic constant Cij , which obeys the Born-Huang mechanical stability criterion. We used the Voigt-Reuss-Hill approximation for the analysis of Young’s modulus, shear modulus, and bulk modulus successfully. Furthermore, Ti2TlN is found to be brittle, but Ti2PbN is close to the brittle-ductile boundary line according to Pugh’s and Poisson’s ratios. The Debye temperature, melting temperature, and minimum thermal conductivity have all been rigorously studied to examine the potential scenarios of genuine high-temperature applications. Lower Young’s modulus, the minimum thermal conductivity (Ti2TlN and Ti2PbN), and Debye temperature values reveal that Ti2PbN might be used as a thermal barrier coating application. A study of elastic anisotropydemonstrates that Ti2PbN has a higher degree of anisotropy than Ti2TlN, according to the universal anisotropy index. We confirmed the dynamic stability (i.e., no negative frequencies at the gamma point) of predicted compounds by performing phonon DOSand phonon band structures. Finally, the temperature-dependent thermodynamic properties of Ti2TlN and Ti2PbN have been thoroughly analyzed, where the entropy (S), free energy, and internal energy (E) vary with respect to temperature. Moreover, the convergence of specific heat capacity is observed at constant volume to the DulongPetit limit at higher temperatures.

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Section: Computational Methodologymentioning

confidence: 91%

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)

Srinivasan,

Rana

2023

Phys. Scr.

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Trends in mechanical, anisotropic, electronic, and thermal properties of MAX phases: a DFT study on M2SX phases

Tan

Tian

Zhou

et al. 2023

Materials Today Communications

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Trends in structural, electronic and elastic properties of Ti2AC (A = Al, Zn, Cu, Ni) based on late transition metals substitution

Wang

Zhao

et al. 2023

Physica B: Condensed Matter

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Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases

Cited by 6 publications

References 93 publications

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)

Trends in mechanical, anisotropic, electronic, and thermal properties of MAX phases: a DFT study on M2SX phases

Trends in structural, electronic and elastic properties of Ti2AC (A = Al, Zn, Cu, Ni) based on late transition metals substitution

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Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases

Cited by 6 publications

References 93 publications

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A = Tl and Pb)

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A = Tl and Pb)

Trends in mechanical, anisotropic, electronic, and thermal properties of MAX phases: a DFT study on M2SX phases

Trends in structural, electronic and elastic properties of Ti2AC (A = Al, Zn, Cu, Ni) based on late transition metals substitution

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Product

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First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti₂AN (A = Tl and Pb)