Effect of stretching on the initial oxidation of 3C-SiC nanowire by first-principle simulation

Cheng, Chunyu; Li, Hejun; Fu, Qiangang

doi:10.1016/j.apsusc.2019.03.185

Cited by 5 publications

(4 citation statements)

References 22 publications

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“…Hence, compressive stress changes the oxidation behavior of the NiCrAlY BC. The adsorption energy Ea of an O 2 molecule on the surface was calculated as follows [22]:…”

Section: Resultsmentioning

confidence: 99%

“…To investigate the effect of the different stresses on the adsorption behaviors of the O 2 molecules, the Al(111), Ni(111), and Cr(110) structures were stretched or compressed with 5% elongation or shortening. Detailed stretching and compression processes were described in our previous work [22]. There were three different adsorption sites on the surface of stress-free Al(111), Ni(111), and Cr(110), consisting of top Coatings 2023, 13, 862 3 of 13 (T), bridge (B), and hollow (H), as shown in Figure 1a.…”

Section: Modelmentioning

confidence: 99%

“…The energy barrier for O2 molecule adsorption on the surface was obtained using the nudged elastic band (NEB) method [23,24] by simulating the minimum energy profile along the reaction pathway connecting the reactant and product. The adsorption energy Ea of an O2 molecule on the surface was calculated as follows [22]:…”

Section: Modelmentioning

confidence: 99%

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Oxidation Behaviors of the NiCrAlY Bond Coats in the Thermal Barrier Coatings under External Loads

Cheng

Nie²,

Tang

et al. 2023

Coatings

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To understand the oxidation behaviors of the NiCrAlY bond coats in the thermal barrier coatings (TBCs) under external loads, uniaxial tensile and compressive experiments of the TBCs in air at 900 °C for 100 h were investigated. Then, the experimental results were explained by first-principles simulation. The results showed that the oxidation rate of the NiCrAlY bond coat was accelerated by external stresses. A 0.9 μm thickness, a thermally grown oxide (TGO) layer was found in the NiCrAlY bond coat without stress after oxidation, while a 1.2 μm thickness TGO layer was obtained in the NiCrAlY bond coat under tensile stress after oxidation. The main composition of the TGO layer was Al2O3 because Al was more easily oxidized without stress and under tensile stress. The thickest TGO layer with a thickness of 1.5 μm was formed in the NiCrAlY bond coat under compressive stress after oxidation, consisting of the oxide of Al, Ni, and Cr. The first-principles results showed that the oxidation of Ni and Cr under compressive stress was easier than that under tensile stress due to the role of the 3d orbital.

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“…Hence, compressive stress changes the oxidation behavior of the NiCrAlY BC. The adsorption energy Ea of an O 2 molecule on the surface was calculated as follows [22]:…”

Section: Resultsmentioning

confidence: 99%

Section: Modelmentioning

confidence: 99%

See 1 more Smart Citation

Oxidation Behaviors of the NiCrAlY Bond Coats in the Thermal Barrier Coatings under External Loads

Cheng

Nie²,

Tang

et al. 2023

Coatings

Self Cite

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“…Computational simulation technology can now make up for the shortcomings of experimental research, and predict nanoscale related performance. For example, Cheng Chun yu, et al [19] investigated the effect of stretching on the initial oxidation of 3C-SiC nanowire by GGA PW91. Liu Bo bo, et al [20] studied the effect of Mg addition on Al(111)/3C-SiC(111) interface through GGA PW91.…”

Section: Introductionmentioning

confidence: 99%

First-principle study of electronic structure and optical properties of SiC nano films

Niu

Hu²,

Wen-shu

et al. 2019

Semicond. Sci. Technol.

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The structure, electronic and optical properties of 3C-SiC nano films were calculated according to first principles based on density functional theory. It is manifested that the nano films were structurally stable when the number of layers was increased to 12. Compared with bulk counterparts, nano films displayed narrower band gaps, and their Fermi energy levels were brought into the conduction band. The ε 2 (ω) of dielectric function, extinction coefficient, and absorption coefficient of the nano films were greater than that of the bulk in the ultraviolet range. With the layer numbers decreased, the values increased in the range. The results provide a guideline for 3C-SiC nano films to work for UV detectors.

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Oxidation behavior of different La2O3-content modified SiC ceramic at 1700 °C

Xie

Cheng

et al. 2021

Ceramics International

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Effect of stretching on the initial oxidation of 3C-SiC nanowire by first-principle simulation

Cited by 5 publications

References 22 publications

Oxidation Behaviors of the NiCrAlY Bond Coats in the Thermal Barrier Coatings under External Loads

Oxidation Behaviors of the NiCrAlY Bond Coats in the Thermal Barrier Coatings under External Loads

First-principle study of electronic structure and optical properties of SiC nano films

Oxidation behavior of different La2O3-content modified SiC ceramic at 1700 °C

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