The transport and deposition reactions involved in the production of zirconium coatings from mixed iodide vapours

Sale, F. R.

doi:10.1016/0022-5088(69)90084-8

Cited by 8 publications

(4 citation statements)

References 6 publications

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“…The intent was to gain insight on potential rate controlling processes of iodine SCC. Zr-I reactions have been extensively studied experimentally in support of the industrial Van Arkel iodine process to refine zirconium [8,9], and attempts have been made to experimentally show links between reaction kinetics and mechanistic details of iodine SCC [10,11]. This current study used electronic structure calculations combined with algorithms for transition state searches to provide detailed insight into Zr-I interactions and quantitative data of adsorption energies and diffusion rates for this system.…”

Section: Adsorption and Diffusion Of Iodine On Zr Surfacementioning

confidence: 99%

Ab initiocalculations for industrial materials engineering: successes and challenges

Wimmer

Najafabadi²,

Young³

et al. 2010

J. Phys.: Condens. Matter

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Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.

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Section: Adsorption and Diffusion Of Iodine On Zr Surfacementioning

confidence: 99%

Ab initiocalculations for industrial materials engineering: successes and challenges

Wimmer

Najafabadi²,

Young³

et al. 2010

J. Phys.: Condens. Matter

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“…This was originally accomplished with filament temperatures of 2000 • C [72,73], but this high temperature was decreased to 1200-1300 • C with further process development [44]. The zirconium iodide vapor deposits purified metallic Zr on the hot filament and (re)generates I 2 as follows [74,77]:…”

Section: Metallic Zirconiummentioning

confidence: 99%

“…Studies on the deposition of zirconium from its halides have found that describing the reactions generally as decomposition (Equation ( 2)) or reduction (Equation (3)) reactions [1] does not fully represent the chemistry of this system as follows [77]:…”

Section: Deposition From Zirconium Halidesmentioning

confidence: 99%

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Chemical Vapor Deposition of Zirconium Compounds: A Review

Lamm

Mitchell

2023

Coatings

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Coatings of zirconium compounds are used in a wide variety of fields, yet an understanding and descriptions of deposition mechanisms are scant in the public literature. The mechanisms of deposition for metallic zirconium, ZrC, ZrN, ZrO2, ZrB2, and zirconium silicides are discussed based on the direct vapor deposition research of those compounds where possible or compared to complementary titanium systems when direct research is lacking. Both inorganic and organometallic deposition systems are discussed. As a class of compounds, an understanding of the vapor deposition mechanisms can be significantly improved by investigations on metallic zirconium deposition by zirconium halides and hydrogen and by in situ analysis techniques such as Fourier-transform infrared (FTIR) spectroscopy or x-ray photoelectron spectroscopy (XPS).

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The fundamentals of chemical vapour deposition

Bryant

1977

J Mater Sci

200

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The transport and deposition reactions involved in the production of zirconium coatings from mixed iodide vapours

Cited by 8 publications

References 6 publications

Ab initiocalculations for industrial materials engineering: successes and challenges

Ab initiocalculations for industrial materials engineering: successes and challenges

Chemical Vapor Deposition of Zirconium Compounds: A Review

The fundamentals of chemical vapour deposition

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