Ab initio study of mechanical properties of hexagonal high-entropy ceramic (Mo0.25Nb0.25Ta0.25V0.25)(Al0.5Si0.5)2 with dual mixing of cation and anion sublattice

Chen, Xiaotao; Jiang, Huang-Hui; Xu, Chao-Ren; Fan, Touwen; Tang, Bi‐Yu

doi:10.1016/j.jpcs.2022.110701

Cited by 4 publications

(3 citation statements)

References 33 publications

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“…The optimized equilibrium lattice parameters of (NbMoTaW)Si2 multicomponent ceramic is shown in Table 1, together with corresponding values of component binary metal disilicides. The analyzed materials displayed optimized lattice parameters, a and c, which align well with experimental findings [11,12]. This alignment underscores the appropriateness of our calculation parameters, reinforcing the reliability of the results.…”

Section: Structure Stabilitysupporting

confidence: 80%

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Jiang,

Shao,

et al. 2024

J. Phys.: Conf. Ser.

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The realm of ceramic materials has seen a surge in interest directed towards high entropy disilicides due to their exceptional properties. Using the methodologies of density functional theory (DFT) and the special quasi-random structure (SQS), we have delved into the examination of structural stability and the inherent elastic properties of (NbMoTaW)Si2. The available experimental data and the optimized lattice parameters coincide very well. The thermodynamic stability observed in all high entropy ceramics, specifically (NbMoTaW)Si2 disilicides, can be attributed to their negative formation enthalpies. The present results of elastic parameters show that the strength/hardness of (NbMoTaW)Si2 are larger due to the higher bulk and shear moduli. The Vickers hardness of (NbMoTaW)Si2 is higher than the average value of component binary metal silicide, indicating solid solution strengthening effect. The mechanical anisotropy of the (NbMoTaW)Si2 reveals the significant difference in various directions on different crystalline planes. Conducting theoretical research holds significance in facilitating the synthesis of enhanced high entropy disilicides ceramics. Furthermore, such studies are crucial in advancing the evolution and practical utilization of high entropy materials.

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Section: Structure Stabilitysupporting

confidence: 80%

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Jiang,

Shao,

et al. 2024

J. Phys.: Conf. Ser.

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“…Additionally, Chen et al., using DFT, analyzed a high entropy alumino‐silicide (Mo 0.25 Nb 0.25 Ta 0.25 V 0.25 )(Al 0.5 Si 0.5 ) 2 with multi‐cation and anion mixed sublattice and investigated its mechanical properties in terms of their intrinsic brittleness 59 . The metal silicides MSi 2 (M = Mo, Nb, Ta, and V) doped with aluminum (Al) atom as M(AlSi 2 ) (M = Mo, Nb, Ta, and V) was also investigated for comparison.…”

Section: Theoretical Approachmentioning

confidence: 99%

“…Additionally, Chen et al, using DFT, analyzed a high entropy alumino-silicide (Mo 0.25 Nb 0.25 Ta 0.25 V 0.25 ) (Al 0.5 Si 0.5 ) 2 with multi-cation and anion mixed sublattice and investigated its mechanical properties in terms of their intrinsic brittleness. 59 The metal silicides MSi 2 (M = Mo, Nb, Ta, and V) doped with aluminum (Al) atom as M(AlSi 2 ) (M = Mo, Nb, Ta, and V) was also investigated for comparison. The findings demonstrated that doping Al atom in anion sublattice has a higher influence on the mechanical properties of (Mo 0.25 Nb 0.25 Ta 0.25 V 0.25 )(Al 0.5 Si 0.5 ) 2 than doping metal atoms in cation sublattice.…”

Section: Theoretical Approachmentioning

confidence: 99%

A review on high entropy silicides and silicates: Fundamental aspects, synthesis, properties

Salian

Sengupta

Iteesha

et al. 2023

Int J Applied Ceramic Tech

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Metal silicides and silicates belong to the silicon-based non-oxide and oxide ceramics family with exceptional properties. Silicides face fatal oxidation at low temperatures and intrinsic brittleness, whereas silicates face instability in phase at high temperatures which restricts its usage in vast engineering applications. Hence, the ceramic community introduced the concept of high entropy in metal silicides and silicates. Since 2019, high entropy silicides and silicates, a multicomponent system, have created new avenues for materials discovery and design. High entropy silicides displayed elevated properties than the traditional silicides aiming its applications in microelectronic, hightemperature oxidation resistance coatings, and structural materials. Similarly, high entropy silicates displayed improved properties than the traditional silicates making them the most promising materials for environmental and thermal barrier coating applications for hot section components in gas turbines. The review focuses on specific case studies to emphasize the latest research and developments in high entropy silicides and silicates. Synthesis approaches employed in developing high entropy silicides and silicates and their structural and microstructural outcomes are addressed. The possible application is predicted based on the overview of the properties explored to date. The review concludes with future possibilities offered by the high entropy silicides and silicates.

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Preparation and High-Temperature Stability of (Zr1/5La1/5Sm1/5Dy1/5Gd1/5)O2−x High-Entropy Ceramic Materials

Dai,

Yang,

et al. 2024

J. of Materi Eng and Perform

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Ab initio study of mechanical properties of hexagonal high-entropy ceramic (Mo0.25Nb0.25Ta0.25V0.25)(Al0.5Si0.5)2 with dual mixing of cation and anion sublattice

Cited by 4 publications

References 33 publications

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

A review on high entropy silicides and silicates: Fundamental aspects, synthesis, properties

Preparation and High-Temperature Stability of (Zr1/5La1/5Sm1/5Dy1/5Gd1/5)O2−x High-Entropy Ceramic Materials

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Ab initio study of mechanical properties of hexagonal high-entropy ceramic (Mo0.25Nb0.25Ta0.25V0.25)(Al0.5Si0.5)2 with dual mixing of cation and anion sublattice

Cited by 4 publications

References 33 publications

The mechanical properties of (NbMoTaW)Si2 from a first-principles calculations

The mechanical properties of (NbMoTaW)Si2 from a first-principles calculations

A review on high entropy silicides and silicates: Fundamental aspects, synthesis, properties

Preparation and High-Temperature Stability of (Zr1/5La1/5Sm1/5Dy1/5Gd1/5)O2−x High-Entropy Ceramic Materials

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The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations