Secrets of high thermal emission of transition metal disilicides TMSi2 (TM = Ta, Mo)

Xiang, Huimin; Dai, Fu‐Zhi; Zhou, Yanchun

doi:10.1016/j.jmst.2021.02.026

Cited by 9 publications

(2 citation statements)

References 32 publications

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“…Metal silicides have received much attention because of their unique physical and chemical properties, such as high thermal stability, low electrical resistivity, low work function and low density. 1 Metal silicides have been widely used in the field of thermoelectric materials, 2 solar energy conversion, 3 lithium-ion batteries, 4 thermal emission, 5 wear-resistant materials 6 and catalysts. 7,8 In previous research, transition metal silicide catalysts (such as Ni x Si and Co x Si) have shown excellent catalytic performance in alkyne/unsaturated aldehyde/aromatic hydrogenation, [9][10][11][12][13][14][15][16] tandem synthesis, 17 hydrodesulfurization 18,19 and oxygen evolution reactions.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

Wang

Cheng

Zhang

et al. 2022

Inorg. Chem. Front.

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Section: Introductionmentioning

confidence: 99%

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

Wang

Cheng

Zhang

et al. 2022

Inorg. Chem. Front.

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“…Although the strength of transition metal disilicide can meet the requirements of high-temperature materials, its inherent brittleness seriously affects its application. Currently, Xiang et al [5] investigated the high thermal emission of transition metal disilicides by first-principles calculations. The results showed that the addition of SiO 2 significantly improved their high-temperature properties.…”

Section: Introductionmentioning

confidence: 99%

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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Insights into the Effect of Vacancies on the Stability, Mechanical, Electronic, Thermodynamic, and Optical Properties of C40‐WSi₂ Using First‐Principles Studies

Yang,

Cao,

et al. 2024

Physica Status Solidi (b)

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Herein, the effect of different atomic vacancies on the properties of C40‐type WSi2 are investigated. The formation energy, elastic properties, phonon, electronic structure, thermodynamic, and optical properties of C40‐type WSi2 are calculated. Calculations reveal that W vacancies are more likely to form in WSi2, and no imaginary phonon frequencies are detected in the phonon dispersion curves. Vacancies slightly enhance the ductility of C40 WSi2, with W vacancies performing better than Si vacancies. These vacancies weaken the W—Si and Si—Si bond strengths, affecting the elastic modulus but increasing the ductility of WSi2. The electronic properties indicate that C40‐WSi2 is a semiconductor. From the electronic structure analysis, it is clear that the W atomic vacancy can transform WSi2 from semiconducting‐to‐metallic properties. The effects of vacancies on the thermodynamic and optical properties of WSi2 are explored. This research contributes to the development of excess metal silicides as potential high‐temperature materials for later use.

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Secrets of high thermal emission of transition metal disilicides TMSi2 (TM = Ta, Mo)

Cited by 9 publications

References 32 publications

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

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

Insights into the Effect of Vacancies on the Stability, Mechanical, Electronic, Thermodynamic, and Optical Properties of C40‐WSi₂ Using First‐Principles Studies

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Secrets of high thermal emission of transition metal disilicides TMSi2 (TM = Ta, Mo)

Cited by 9 publications

References 32 publications

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

Synthesis of metal silicides using polyhedral oligomeric silsesquioxane as a silicon source for semi-hydrogenation of phenylacetylene

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

Insights into the Effect of Vacancies on the Stability, Mechanical, Electronic, Thermodynamic, and Optical Properties of C40‐WSi2 Using First‐Principles Studies

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Insights into the Effect of Vacancies on the Stability, Mechanical, Electronic, Thermodynamic, and Optical Properties of C40‐WSi₂ Using First‐Principles Studies