Elastic anisotropy, thermal conductivity and tensile properties of MAX phase V2GaC, Nb2GaC and Ta2GaC: First-principles calculations

Fan, Shanming; Peng, Mingjun; Yang, Ancang; Duan, Yonghua; Qi, Huarong; Wang, Xiaoqi; Yao, Jianhua; Li, Mengnie; Zheng, Shanju

doi:10.1016/j.vacuum.2022.111800

Cited by 22 publications

(4 citation statements)

References 40 publications

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“…The Fermi level E F is marked by a vertical broken line, which is set to 0 eV on the energy scale defined by E − E F . For x = 0, that is, for Zr 2 SeB, the Fermi level is located at a peak on the TDOS, with a dip on the right side, known as a pseudogap, indicating the structural stability of the compound 79,80 . The location of E F shifts toward the pseudogap as the Se‐content x increases up to x = 0.30, indicating the increase of structural stability.…”

Section: Resultsmentioning

confidence: 99%

“…For x = 0, that is, for Zr 2 SeB, the Fermi level is located at a peak on the TDOS, with a dip on the right side, known as a pseudogap, indicating the structural stability of the compound. 79,80 The location of E F shifts toward the pseudogap as the Se-content x increases up to x = 0.30, indicating the increase of structural stability. The composition with x = 0.30 is structurally more stable than the other compositions because its E F lies in the pseudogap.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

et al. 2023

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The discovery of a series of MAX phases, Zr2Se(B1‐xSex), with Se at both A‐ and X‐sites, drives a new chemical diversity to the MAX family. Here, we employed the density functional theory (DFT) approach to realize the diversity in physical properties of Zr2Se(B1‐xSex). All compositions of Zr2Se(B1‐xSex) are mechanically stable and the dynamical stability of the end member Zr2SeSe is confirmed. The elastic constant C33 and bulk moduli B show a decrease almost monotonically with Se‐content x while other constants and moduli change irregularly. All elastic constants and moduli except C12 and C13 are highest for the end member Zr2SeB. Additionally, the Vickers hardness, Debye temperature, minimum thermal conductivity, and lattice thermal conductivity are highest for Zr2SeB. The increase of Se‐content x at X‐site reduces most of the properties of Zr2Se(B1‐xSex). The electronic band structures change drastically with increasing Se‐content x. This diversity in electronic band structures is mainly the reason for the diversity in physical properties of Zr2Se(B1‐xSex). All compositions of Zr2Se(B1‐xSex) have the potential to be thermal barrier coating materials, and Zr2SeB has the potential to be etched into 2D MXene, Zr2B.

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Section: Resultsmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

et al. 2023

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“…Anisotropy indices A U (universal anisotropy factor), A B , and A G are commonly used to describe the degree of anisotropy of crystals and are calculated using the following expressions [71]:…”

Section: Elastic Anisotropymentioning

confidence: 99%

“…The A U value of Ti 2 PbN (A U = 0.13) is larger than Ti 2 TlN (A U = 0.04), indicating that it has a higher degree of anisotropy. The extent of crystal anisotropy in various planes can be quantified using shear anisotropy, which can be computed utilizing the following equations [71]:…”

Section: Elastic Anisotropymentioning

confidence: 99%

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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Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

Atalay,

Derin

2024

Computational Materials Science

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Elastic anisotropy, thermal conductivity and tensile properties of MAX phase V2GaC, Nb2GaC and Ta2GaC: First-principles calculations

Cited by 22 publications

References 40 publications

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

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

Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

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Elastic anisotropy, thermal conductivity and tensile properties of MAX phase V2GaC, Nb2GaC and Ta2GaC: First-principles calculations

Cited by 22 publications

References 40 publications

Realization of diversity in physical properties of Zr2Se(B1‐xSex) MAX phases through DFT approach

Realization of diversity in physical properties of Zr2Se(B1‐xSex) MAX phases through DFT approach

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

Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

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Product

Resources

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Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

Realization of diversity in physical properties of Zr₂Se(B_1‐_xSe_x) MAX phases through DFT approach

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