First-principles prediction of thermodynamic properties and mechanical properties of Ti2AX (A=Al, Ga; X=C, N) M2AX phase at different pressures and temperatures

Li, Bo; Bao, Longke; Yang, Ancang; Duan, Yonghua; Peng, Mingjun; Wang, Xiaoqi; Cao, Yong; Li, Mengnie

doi:10.1016/j.vacuum.2022.111380

Cited by 11 publications

(3 citation statements)

References 42 publications

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“…The internal energy values increase with the increase in temperature. These plots are comparable to the titanium-based MAX phase compounds[56].…”

supporting

confidence: 69%

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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“…The internal energy values increase with the increase in temperature. These plots are comparable to the titanium-based MAX phase compounds[56].…”

supporting

confidence: 69%

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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“…The negative Cauchy pressure implies directional covalent bonding, whereas positive Cauchy pressure indicates predominant metallic bonding. Besides, the negative Cauchy pressure implies the brittle nature, whereas positive Cauchy pressure indicates the ductile nature of the compounds 46 . Both Cauchy pressures are shown in Supporting Information Figure S1A, indicating that the Zr 2 Se(B 1‐ x Se x ) systems with low Se‐content behave in brittle manner and with high Se‐content the system show ductile nature.…”

Section: Resultsmentioning

confidence: 98%

“…Besides, the negative Cauchy pressure implies the brittle nature, whereas positive Cauchy pressure indicates the ductile nature of the compounds. 46 Both Cauchy pressures are shown in Supporting Information Figure S1A, indicating that the Zr 2 Se(B 1-x Se x ) systems with low Se-content behave in brittle manner and with high Se-content the system show ductile nature. But both Cauchy pressures do not show consistency in the whole range of Se-content x.…”

Section: Mechanical Stability and Behaviorsmentioning

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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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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The elastic anisotropy, thermodynamic and tensile properties of Ti2AX (A = Al and Ga, X = C and N) MAX phases: first-principles calculations

Peng,

Guo,

Yang

et al. 2024

Indian J Phys

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First-principles prediction of thermodynamic properties and mechanical properties of Ti2AX (A=Al, Ga; X=C, N) M2AX phase at different pressures and temperatures

Cited by 11 publications

References 42 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)

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

The elastic anisotropy, thermodynamic and tensile properties of Ti2AX (A = Al and Ga, X = C and N) MAX phases: first-principles calculations

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First-principles prediction of thermodynamic properties and mechanical properties of Ti2AX (A=Al, Ga; X=C, N) M2AX phase at different pressures and temperatures

Cited by 11 publications

References 42 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)

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

The elastic anisotropy, thermodynamic and tensile properties of Ti2AX (A = Al and Ga, X = C and N) MAX phases: first-principles calculations

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Product

Resources

About

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)

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