Solubility, permeation, and capturing of impurity oxygen in Au/Ag: A comparative investigation from first-principles

Zhou, Zhenyu; Ma, Y.; Han, Quan-Fu; Liu, Yuelin

doi:10.1016/j.commatsci.2015.11.023

Cited by 13 publications

(6 citation statements)

References 27 publications

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“…The calculated solution energies of La atom in La 2 Si 2 O 7 (2 0 1) with a La vacancy and SiO 2 (0 1 1) are shown in Table . The negative values mean that La atom could exist steadily in both structures . La atom would prefer to diffuse into SiO 2 (0 1 1) due to a larger absolute value of solution energy for La atom in SiO 2 (0 1 1), which agrees well with our experimental results.…”

Section: Resultssupporting

confidence: 89%

“…Since the interfacial area between SiO 2 (0 1 1) and La 2 Si 2 O 7 (2 0 1) (267 Å 2 ) is large, it is difficult to calculate their interfacial reaction. Therefore, the solution energies of La atom in SiO 2 (0 1 1) and La 2 Si 2 O 7 (2 0 1) with a La vacancy were separately calculated by Equations and

{normalE}_{{SiO}_{2} (0 1 1) + La}^{normalS} = {normalE}_{{SiO}_{2} (0 1 1) + La} - {normalE}_{{SiO}_{2} (0 1 1)} - E_{La}

{normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1)}^{normalS} = {normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1)} - {normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1) + V - La} - {normalE}_{La}

where

E_{{SiO}_{2} ()(, 0 1 1) + La}

and

E_{{SiO}_{2} ()(, 0 1 1)}

were the energies of SiO 2 (0 1 1) with an interstitial La atom and perfect SiO 2 (0 1 1), respectively.…”

Section: Methodsmentioning

confidence: 99%

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Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Xie

Cheng

et al. 2019

J Am Ceram Soc

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The effect of La2O3 on the oxidation resistance of SiC ceramic at 1973 K was investigated using isothermal oxidation test and first‐principles calculations. The SiC ceramic with La2O3 shows a better oxidation resistance compared with that without La2O3 due to the in situ formed La2Si2O7 in SiO2 glass layer after oxidation at 1973 K. First‐principles calculations based on density functional theory were applied to analyze the solution behaviors of La atom in the surface of SiO2 and La2Si2O7. The solution energy of La atom in SiO2 (0 1 1) is −19.05 eV, which is far less than −4.19 eV in La2Si2O7 (2 0 1) with a La vacancy, thus resulting in that La atom in La2Si2O7 (2 0 1) diffuses into SiO2 (0 1 1). The SiO2 lattice with an interstitial La atom is more stable than that with a substitutional La atom and the interstitial La breaks the nearest Si–O bond to form La–O and La–Si bonds, which is beneficial to improving the high‐temperature stability of SiO2. Experimental and theoretical results indicate that the formation of refractory La2Si2O7 phase enhances the stability of SiO2 glass layer, so as to protect SiC ceramic from further oxidation at 1973 K.

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Section: Resultssupporting

confidence: 89%

{normalE}_{{SiO}_{2} (0 1 1) + La}^{normalS} = {normalE}_{{SiO}_{2} (0 1 1) + La} - {normalE}_{{SiO}_{2} (0 1 1)} - E_{La}

{normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1)}^{normalS} = {normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1)} - {normalE}_{{La}_{2} {Si}_{2} {normalO}_{7} (2 0 1) + V - La} - {normalE}_{La}

where

E_{{SiO}_{2} ()(, 0 1 1) + La}

and

E_{{SiO}_{2} ()(, 0 1 1)}

were the energies of SiO 2 (0 1 1) with an interstitial La atom and perfect SiO 2 (0 1 1), respectively.…”

Section: Methodsmentioning

confidence: 99%

Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Xie

Cheng

et al. 2019

J Am Ceram Soc

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“…Initially, O 2 atoms could have adsorbed in the Ag catalyst to form the surface atomic oxygen and then desorb as O 2 , or they could diffuse by volume diffusion. Third, defects such as vacancies in Ag [ 29 ], which were in high concentration due to the sputtering process, could trap oxygen that had been adsorbed on the surface. Oxygen atoms can agglomerate in these defects.…”

Section: Resultsmentioning

confidence: 99%

Comparative Study of Growth Morphologies of Ga2O3 Nanowires on Different Substrates

et al. 2020

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Gallium oxide (Ga2O3) is a new wide bandgap semiconductor with remarkable properties that offers strong potential for applications in power electronics, optoelectronics, and devices for extreme conditions. In this work, we explore the morphology of Ga2O3 nanostructures on different substrates and temperatures. We used silver catalysts to enhance the growth of Ga2O3 nanowires on substrates such as p-Si substrate doped with boron, 250 nm SiO2 on n-Si, 250 nm Si3N4 on p-Si, quartz, and n-Si substrates by using a thermal oxidation technique at high temperatures (~1000 °C) in the presence of liquid silver paste that served as a catalyst layer. We present the results of the morphological, structural, and elemental characterization of the Ga2O3 nanostructures. This work offers in-depth explanation of the dense, thin, and long Ga2O3 nanowire growth directly on the surfaces of various types of substrates using silver catalysts.

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“…In this case, diffusion appears to be due to the high capability of Ag to absorb oxygen, and it is greatly influenced by the variation of temperature. Different studies were focused on the oxygen diffusivity (D) in gallium [43] and silver [44]. Table 1 summarizes the major diffusivity coefficient of oxygen into solid Ag, liquid silver, and liquid gallium.…”

Section: Resultsmentioning

confidence: 99%

The Growth of Ga2O3 Nanowires on Silicon for Ultraviolet Photodetector

Alhalaili

Vidu

Islam

2019

Sensors

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We investigated the effect of silver catalysts to enhance the growth of Ga2O3 nanowires. The growth of Ga2O3 nanowires on a P+-Si (100) substrate was demonstrated by using a thermal oxidation technique at high temperatures (~1000 °C) in the presence of a thin silver film that serves as a catalyst layer. We present the results of morphological, compositional, and electrical characterization of the Ga2O3 nanowires, including the measurements on photoconductance and transient time. Our results show that highly oriented, dense and long Ga2O3 nanowires can be grown directly on the surface of silicon. The Ga2O3 nanowires, with their inherent n-type characteristics formed a pn heterojunction when grown on silicon. The heterojunction showed rectifying characteristics and excellent UV photoresponse.

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Solubility, permeation, and capturing of impurity oxygen in Au/Ag: A comparative investigation from first-principles

Cited by 13 publications

References 27 publications

Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Comparative Study of Growth Morphologies of Ga2O3 Nanowires on Different Substrates

The Growth of Ga2O3 Nanowires on Silicon for Ultraviolet Photodetector

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Solubility, permeation, and capturing of impurity oxygen in Au/Ag: A comparative investigation from first-principles

Cited by 13 publications

References 27 publications

Effect of La2O3 on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Effect of La2O3 on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Comparative Study of Growth Morphologies of Ga2O3 Nanowires on Different Substrates

The Growth of Ga2O3 Nanowires on Silicon for Ultraviolet Photodetector

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Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study

Effect of La₂O₃ on the oxidation resistance of SiC ceramic at 1973 K: Experimental and theoretical study