A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2

Hadi, M. A.; Ahmed, Istiak; Ali, M. A.; Hossain, M. M.; Nasir, M. T.; Ali, Md. Lokman; Naqib, S. H.; Islam, A. K. M. A.

doi:10.1016/j.oceram.2022.100308

Cited by 17 publications

(14 citation statements)

References 70 publications

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“…The factors ΔA 2 and ΔA 3 show similar trend of change in shear anisotropy level in the shear planes {010} and {001} of Zr 2 Se(B 1‐ x Se x ) with highest anisotropy level for x = 0.7 (refer to Figure 6B and C). The compressibility anisotropy factor defined by k c / k a = ( C 11 + C 12 – 2 C 13 )/( C 33 – C 13 ) quantifies the anisotropy in linear compression along the c‐axis relative to the a‐axis in hexagonal crystals 50 . The unit value of k c / k a quantifies no anisotropy as the compressions along both axes are identical.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

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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“…Table lists the Mulliken atomic populations, Mulliken charges, and Hirshfeld charges for the Li 5 AuP 2 compound under 20 and 25 GPa values. A positive Mulliken or Hirshfeld charge indicates that the charge is transferred away from the atom, and if it is negative, the charge is received by the atom . According to Table , the Li atoms transfer charge to both Au and P atoms based on the Mulliken population analysis, while the Li and Au atoms transfer charge to the P atoms based on the Hirshfeld population analysis.…”

Section: Resultsmentioning

confidence: 99%

“…A positive Mulliken or Hirshfeld charge indicates that the charge is transferred away from the atom, and if it is negative, the charge is received by the atom. 32 According to Table 5 , the Li atoms transfer charge to both Au and P atoms based on the Mulliken population analysis, while the Li and Au atoms transfer charge to the P atoms based on the Hirshfeld population analysis. The results show that the Mulliken charges are higher than the Hirshfeld charges for all the atoms.…”

Section: Resultsmentioning

confidence: 99%

DFT Insights into Noble Gold-Based Compound Li₅AuP₂: Effect of Pressure on Physical Properties

et al. 2023

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In this study, the Li5AuP2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the compound is optimized with a tetragonal crystal structure, making it mechanically and dynamically stable above 18 GPa and resulting in an increment of bulk, shear, and Young’s moduli of Li5AuP2. Pressure application, furthermore, changes the brittle or ductile nature of the compound. The anisotropic elastic and sound wave velocities are visualized in three dimensions. The thermal properties of the Li5AuP2 compound are obtained, including enthalpy, free energy, entropy × T, heat capacity, and Debye temperature. The electronic properties of the Li5AuP2 compound are studied using the Perdew–Burke–Ernzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE) functionals. The pressure increment is found to result in higher band gap values. The Mulliken and bond overlap populations are also determined to reveal the chemical nature of this compound. The optical properties, such as dielectric functions, refractive index, and energy loss function of the Li5AuP2 compound, are established in detail. To our knowledge, this is the first attempt to study this compound in such detail, thus, making the results obtained here beneficial for future studies related to the chemistry of gold.

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“…The calculated minimum thermal conductivities are tabulated below (Table 8). The minimum thermal conductivity of BaAgAs is very low, comparable to many prospective thermal barrier coating (TBC) materials [73,74].…”

Section: Thermal Conductivitymentioning

confidence: 98%

Ab-Initio Investigation of the Physical Properties of Baagas Dirac Semimetal and its Possible Thermo-Mechanical and Optoelectronic Applications

Reza

Naqib

2023

Preprint

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A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2

Cited by 17 publications

References 70 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

DFT Insights into Noble Gold-Based Compound Li₅AuP₂: Effect of Pressure on Physical Properties

Ab-Initio Investigation of the Physical Properties of Baagas Dirac Semimetal and its Possible Thermo-Mechanical and Optoelectronic Applications

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A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2

Cited by 17 publications

References 70 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

DFT Insights into Noble Gold-Based Compound Li5AuP2: Effect of Pressure on Physical Properties

Ab-Initio Investigation of the Physical Properties of Baagas Dirac Semimetal and its Possible Thermo-Mechanical and Optoelectronic Applications

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Product

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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

DFT Insights into Noble Gold-Based Compound Li₅AuP₂: Effect of Pressure on Physical Properties