Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements

Hadi, M. A.; Christopoulos, Stavros-Richard G.; Naqib, S. H.; Chroneos, Alexander; Fitzpatrick, Michael E.; Islam, A. K. M. A.

doi:10.1016/j.jallcom.2018.03.182

Cited by 54 publications

(51 citation statements)

References 61 publications

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“…From Table 6 it is seen that Nb 3 Os is the hardest among the compounds studied here. The hardness of Nb 3 Os is comparable to many technologically important MAX phase nanolaminates and to some ternary borides and borocarbides [95][96][97][98]. Nb 3 Au has the lowest value of Vickers hardness.…”

Section: Bond Population Analysismentioning

confidence: 99%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb 3 B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also studied. The Fermi surfaces of Nb 3 B contain both holeand electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb 3 Os, Nb 3 Pt and Nb 3 Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb 3 B (B = Os, Pt, Au) have been estimated from the elastic constants and show a systematic behavior as a function of the B atomic species. We have discussed implications of the results obtained in this study in details in this paper.

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Section: Bond Population Analysismentioning

confidence: 99%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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“…The calculated results for the selected 312 MAX phases have been investigated in previous studies [44,45]. In Τable 1, we present the elastic properties of the 312 MAX phases.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…Only the first five of them are independent, taking into account that c 66 = (c 11 − c 12 )/2. In order for the MAX compounds to be dynamically stable, the following conditions must be met [43]: The calculated results for the selected 312 MAX phases have been investigated in previous studies [44,45]. In Table 1, we present the elastic properties of the 312 MAX phases.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…The shear modulus G has the lowest value in Zr 3 SnC 2, and so this MAX phase is more prone to shape change than the others. The Young's modulus Y, which is a measure of the stress required for deformation, has the lowest value in the Zr 3 SnC 2 MAX phase, compared to the other MAX phases in Table 1 (also refer to [44][45][46][47][48][49][50][51][52]). Table 1.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…Calculated elastic constants Cij (GPa), bulk modulus B (GPa), shear modulus G (GPa), Young's modulus Y (GPa), Poisson's ratio v, Pugh's ratio B/G, elastic anisotropy factor A, and shear anisotropy factor (kc/ka) for the 312 MAX phases *. Comparison with previous studies [44][45][46][47][48][49][50][51][52]. In order to gain information about the brittle or ductile failure of the MAX phases, the Pugh's modulus (B/G) is used [53].…”

Section: Elastic Propertiesmentioning

confidence: 99%

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312 MAX Phases: Elastic Properties and Lithiation

et al. 2019

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Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

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Atomic Scale Insight into the Oxidation Mechanism of Nb/Ta‐Doped Ti₃SiC₂/Al₂O₃ Ceramics

Li,

Gao,

2024

Adv Eng Mater

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The low oxidation resistance of Ti3SiC2/Al2O3 composites limits their applications as high‐temperature structural materials. To improve the oxidation resistance, Nb and Ta were introduced into the substrate in this study. The Nb/Ta‐doped Ti3SiC2/Al2O3 composite showed superior oxidation resistance than clean Ti3SiC2/Al2O3 following the oxidation process at 800–1000 °C for 100 h. The oxidation mechanism was determined via first‐principles calculations. The oxidation process of the composite was controlled by the inward diffusion of O and outward diffusion of Ti. When Nb/Ta elements are doped, their larger atomic radii and stronger binding produce a higher diffusion barrier for O and Ti atoms, which prevents element migration and reduces the thickness of the oxidation layers.This article is protected by copyright. All rights reserved.

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Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements

Cited by 54 publications

References 61 publications

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

312 MAX Phases: Elastic Properties and Lithiation

Atomic Scale Insight into the Oxidation Mechanism of Nb/Ta‐Doped Ti₃SiC₂/Al₂O₃ Ceramics

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Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements

Cited by 54 publications

References 61 publications

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

312 MAX Phases: Elastic Properties and Lithiation

Atomic Scale Insight into the Oxidation Mechanism of Nb/Ta‐Doped Ti3SiC2/Al2O3 Ceramics

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Product

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Atomic Scale Insight into the Oxidation Mechanism of Nb/Ta‐Doped Ti₃SiC₂/Al₂O₃ Ceramics