Influence of the Oxygen content on the thermal migration of Xenon in ZrCxO1−x

Pipon, Y.; Toulhoat, N.; Moncoffre, N.; Gutierrez, G.; Maı̂tre, Alexandre; Gendre, Mathieu

doi:10.1016/j.jnucmat.2013.03.015

Cited by 6 publications

(3 citation statements)

References 31 publications

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“…In practical applications, carbon vacancy sites are easily occupied by some other elements, and thus the properties of zirconium carbides could be altered. 46,47 Herein, taking into account that interstitial carbides are prone to oxygen and nitrogen contamination, 11 we investigated the effects of oxygen (nitrogen) impurities on the mechanical properties of zirconium carbides. In principle, we need to perform a global search for these ternary systems, which would require calculations for many compositions and, for each composition, many configurations.…”

Section: Mechanical Properties Of Zirconium Carbides With Impuritiesmentioning

confidence: 99%

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Xie

Oganov

Duan

et al. 2016

Phys. Chem. Chem. Phys.

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Interstitial carbides are able to maintain structural stability even with a high concentration of carbon vacancies. This feature provides them with tunable properties through the design of carbon vacancies, and thus making it important to reveal how carbon vacancies affect their properties. In the present study, using first-principles, we have calculated the properties of a number of stable and metastable zirconium carbides ZrC1-x (x = 0 and 1/n, n = 2-8) which were predicted by the evolutionary algorithm USPEX. Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of these zirconium carbides were systematically investigated. The distribution of carbon vacancies has significant influence on mechanical properties, especially Pugh's ratio. Nonadjacent carbon vacancies enhance Pugh's ratio, while grouped carbon vacancies decrease Pugh's ratio. This is explained by the changes in strength of Zr-C and Zr-Zr bonding around differently distributed carbon vacancies. We further explored the mechanical properties of zirconium carbides with impurities (N and O) by inserting N and O atoms into the sites of carbon vacancies. The enhanced mechanical properties of zirconium carbides were found.

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Section: Mechanical Properties Of Zirconium Carbides With Impuritiesmentioning

confidence: 99%

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Xie

Oganov

Duan

et al. 2016

Phys. Chem. Chem. Phys.

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“…ZrCO 2 , 19 ZrC 0.96 O 0.04 , 30 ZrC 0.95 O 0.05 , 30,37 ZrC 0.95 O 0.04 , 30 ZrC 0.94 O 0.05 , 38 ZrC 0.94 O 0.03 , 30 ZrC 0.90 O 0.10 , 30 ZrC 0.90 O 0.05 , 3 ZrC 0.87 O 0.03 , 39 ZrC 0.856 O 0.007 , 12 ZrC 0.85 O 0.15 , 3,30 ZrC 0.850 O 0.041 , 40 ZrC 0.84 O 0.16 , 3 ZrC 0.84 O 0.06 , 41 ZrC 0.831 O 0.039 , 40 ZrC 0.83 O 0.18 , 42 ZrC 0.83 O 0.06 , 39 ZrC 0.82 O 0.12 , 43 ZrC 0.80 O 0.20 , 30,37 ZrC 0.79 O 0.21 , 3 ZrC 0.79 O 0.19 , 3 ZrC 0.79 O 0.13 , 3,38 ZrC 0.775 O 0.085 , 40 ZrC 0.77 O 0.16 , 43 ZrC 0.754 O 0.108 , 40 ZrC 0.75 O 0.25 , 30 ZrC 0.75 O 0.24 , 3 ZrC 0.75 O 0.21 , 44 ZrC 0.750 O 0.099 , 40 ZrC 0.75 O 0.148 , 44 ZrC 0.74 O 0.26 , 3,38 ZrC 0.74 O 0.15 , 33 ZrC 0.73 O 0.24 , 45 ZrC 0.73 O 0.19 , 3 ZrC 0.73 O 0.14 , 39 ZrC 0.72 O 0.24 , 3 ZrC 0.71 O 0.29 , 38 ZrC 0.71 O 0.08 , 46 ZrC 0.707 O 0.134 , 40 ZrC 0.70 O 0.30 , 30 ZrC 0.70 O 0.24 , 3 ZrC 0.70 O 0.11 , 25 ZrC 0.70 O 0.05 , 3 ZrC 0.697 O 0.149 , 40 ZrC 0.696 O 0.144 , 40 ZrC 0.695 O 0.148 , 40 ZrC 0.69 O 0.30 , 3 ZrC 0.69 O 0.25 , 3 ZrC 0.68 O 0.30 , 45 ZrC 0.68 O 0.25 , 3 ZrC 0.67 O 0.04 , 3 ZrC 0.66 O 0.60 , 3 ZrC 0.66 O 0.3 , 38 ZrC 0.65 O 0.35 ,…”

Section: Ternary Compoundsmentioning

confidence: 99%

Zirconium oxycarbides and oxycarbonitrides: A review

Kucheryavaya

Lenčéš

Šajgalı́k

et al. 2022

Int J Applied Ceramic Tech

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Zirconium oxycarbides and zirconium oxycarbonitrides are high-temperature ceramic materials with great potential for applications in advanced technologies due to their good refractoriness, mechanical and thermoelectric properties, and corrosion resistance. The properties of ZrCO(N) materials strongly depend on their composition. However, the stoichiometry of stable ZrCO(N) compounds, synthesis chemistry, and thermodynamics of the proceeding reactions require clarification. This review comprehensively interprets data for ZrCO and ZrCON ceramics, including studies that may not have been addressed in prior reviews. It summarizes the state-of-the-art synthesis procedures involving reactions between commonly used zirconia, zirconium carbide, and carbon black, along with other zirconium sources widely used in the last few decades for the preparation of ZrCO(N) materials. The controversial reaction mechanisms of carbothermal reduction of zirconia and the role of CO gas in this process are discussed. The properties of ZrCO and ZrCON and their possible applications are also summarized.

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“…Kornilov [136] determined oxygen content by both vacuum fusion method and neutron activation analysis and reported that the former substantially underestimate oxygen content, apparently due to irreversible sorption of combustion products. Recently, ion microprobe methods were also applied for oxygen analysis in carbonitrides [137].…”

Section: Rocksalt (Oxy)carbonitridesmentioning

confidence: 99%

Carbides and Nitrides of Zirconium and Hafnium

et al. 2019

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Among transition metal carbides and nitrides, zirconium, and hafnium compounds are the most stable and have the highest melting temperatures. Here we review published data on phases and phase equilibria in Hf-Zr-C-N-O system, from experiment and ab initio computations with focus on rocksalt Zr and Hf carbides and nitrides, their solid solutions and oxygen solubility limits. The systematic experimental studies on phase equilibria and thermodynamics were performed mainly 40–60 years ago, mostly for binary systems of Zr and Hf with C and N. Since then, synthesis of several oxynitrides was reported in the fluorite-derivative type of structures, of orthorhombic and cubic higher nitrides Zr3N4 and Hf3N4. An ever-increasing stream of data is provided by ab initio computations, and one of the testable predictions is that the rocksalt HfC0.75N0.22 phase would have the highest known melting temperature. Experimental data on melting temperatures of hafnium carbonitrides are absent, but minimum in heat capacity and maximum in hardness were reported for Hf(C,N) solid solutions. New methods, such as electrical pulse heating and laser melting, can fill the gaps in experimental data and validate ab initio predictions.

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Influence of the Oxygen content on the thermal migration of Xenon in ZrCxO1−x

Cited by 6 publications

References 31 publications

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Zirconium oxycarbides and oxycarbonitrides: A review

Carbides and Nitrides of Zirconium and Hafnium

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