Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide

Chen, Jiaying; Zhang, Xudong; Li, Dong-Zhi; Liu, Cong; Ma, He; Ying, Caihong; Wang, Feng

doi:10.1016/j.ceramint.2019.10.189

Cited by 39 publications

(5 citation statements)

References 42 publications

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“…Here, all results are obtained with first-principles calculations using CASTEP code based on density functional theory [17][18][19]. The (GGA) with PBE functional is set to process the exchange-correlation functional [20][21][22][23].…”

Section: Theoretical Methodsmentioning

confidence: 99%

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

Chen

Zhang

Yang

et al. 2021

Commun. Theor. Phys.

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Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials. By means of first-principles calculations, in this paper, we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo5Si3. Four vacancies (Si–Va1, Si–Va2, Mo–Va1, Mo–Va2) and oxygen occupation models (O–Mo1, O–Mo2, O–Si1, O–Si2) are selected for research. It is found that Mo–Va2 vacancy has the stronger structural stability in the ground state in comparison with other vacancies. Besides, the deformation resistance and hardness of the parent Mo5Si3 are weakened due to the introduction of different vacancy defects and oxygen occupation. The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo5Si3. These vacancies and the oxygen atoms occupation change the localized hybridization between Mo–Si and Mo–Mo atoms. The weaker O–Mo bond is a contributing factor for the excellent ductile behavior in the O-Si2 model for Mo5Si3.

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Section: Theoretical Methodsmentioning

confidence: 99%

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

Chen

Zhang

Yang

et al. 2021

Commun. Theor. Phys.

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“…By comparison, we find that the electron delocalization of V vacancies and Si vacancies is weaker than that of perfect C11 b -VSi 2 . In other words, the localized hybridization between V and Si atoms is improved by the removed atoms, which has been confirmed in TaSi 2 that the removals of Ta and Si can enhance the electron hybridization between Ta and Si [60]. As can be seen in Figure 6, for C11 b -VSi 2 containing vacancies, the inter-atomic charge interactions are stronger than the corresponding charge interactions for perfect C11 b -VSi 2 .…”

Section: Electronic Propertiesmentioning

confidence: 66%

Effects of Vacancies on the Structural, Elastic, Electronic and Thermodynamic Properties of C11b-VSi2 by First-Principles Calculations

Duan

Peng

et al. 2022

Metals

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The effects of V and Si vacancies on structural stability, elastic properties, brittleness-toughness transition, Debye temperature and electronic properties of tetragonal C11b-VSi2 are investigated using the first-principles calculations. The vacancy formation energy and phonon dispersions confirm that perfect C11b-VSi2 and C11b-VSi2 with different atomic vacancies are thermodynamically and dynamically stable. The C11b-VSi2 with V-atom vacancies is more stable than that with Si-atom vacancies. The introduction of different atomic vacancies enhances the elastic modulus and its anisotropy of C11b-VSi2. The electron density difference and densities of state of perfect VSi2 and VSi2 with different vacancies are calculated, and the chemical bonding properties of perfect VSi2 and VSi2 with vacancies are discussed and analyzed. Additionally, the results show that the chemical bond strength of VSi2 is enhanced by the introduction of vacancies. Finally, Debye temperatures of perfect VSi2 and VSi2 with vacancies are also calculated.

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“…can improve the brittle behavior for solid materials. [17][18][19] For the heat activation effect in high temperature environment, the vacancy has a significant effect on the mechanical properties of high temperature materials. It is necessary to explore the effects of vacancies on the physical properties for Cr 5 BSi 3 .…”

Section: Introductionmentioning

confidence: 99%

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

et al. 2022

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In recent years, transition metal silicides have become the potential high temperature materials. The ternary silicide has attracted the attention of scientists and researchers. But their inherent brittle behaviors hinder their wide applications. In this work, we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability, mechanical properties, electronic and thermodynamic properties of hexagonal Cr5BSi3 silicide. The data of lattice vibration and thermodynamic parameters indicate that the Cr5BSi3 with different atomic vacancies can possess the structural stabilities. The different atomic vacancies change the mechanical properties and induce the Cr5BSi3 to implement the brittle-to-ductile transition. The shear deformation resistance and volume deformation resistance of Cr5BSi3 are weakened by different vacancy defects. But the brittleness behavior is remarkably improved. The structural stability and brittle-to-ductile transition of Cr5BSi3 with different vacancies are explored by the electronic structures. Moreover, the thermal parameters indicate that the Cr5BSi3 with vacancies exhibit different thermodynamic properties with temperature rising.

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Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide

Cited by 39 publications

References 42 publications

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

Effects of Vacancies on the Structural, Elastic, Electronic and Thermodynamic Properties of C11b-VSi2 by First-Principles Calculations

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

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Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide

Cited by 39 publications

References 42 publications

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

Effects of Vacancies on the Structural, Elastic, Electronic and Thermodynamic Properties of C11b-VSi2 by First-Principles Calculations

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr5BSi3

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The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo₅Si₃ silicides

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃