Modeling of Some Physical Properties of Zirconium Alloys for Nuclear Applications in Support of UFD Campaign

Glazoff, Michael V.

doi:10.2172/1097164

Cited by 10 publications

(8 citation statements)

References 76 publications

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“…In Table 5, the values of the lattice parameter of each cell vary little from one hydride to another. Our results agree very well with the calculations made by Glazoff [41] and with the available experimental data. The hydride formation enthalpy, E x f , is calculated as Glasoff [41].…”

Section: Zirconium Hydridessupporting

confidence: 92%

“…Our results agree very well with the calculations made by Glazoff [41] and with the available experimental data. The hydride formation enthalpy, E x f , is calculated as Glasoff [41].…”

Section: Zirconium Hydridessupporting

confidence: 92%

“…6. Our results reproduce well the ones obtained by Glasoff [41]. We have followed the same methodology to familiarize ourselves with this type of structures.…”

Section: Zirconium Hydridessupporting

confidence: 84%

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HYDROGEN DIFFUSION IN HCP Zr

García¹,

Ramunni²

2022

AnAFA

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We study the behavior of hydrogen (H) in theαandβphases of Zr and in theβphase of Nb, using the Siesta andVasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixing energy of the Zr-Nb system. Furthermore, we have proposed a simple model for the study of the hydrogen diffusion (DH) mediated by interstitial mechanism in hcp Zr. We find that interstitial hydrogen diffuses isotropically according to DH=1.1×10−7exp(−42 KJ.mol−1/RT)(m2/s). Our results are in good agreement with experimental data and other Kinetic Monte Carlo (KMC) calculations. Finally, the formation energies of the three most stable hydrides in the hcp Zr phase were also calculated.

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Section: Zirconium Hydridessupporting

confidence: 92%

“…Our results agree very well with the calculations made by Glazoff [41] and with the available experimental data. The hydride formation enthalpy, E x f , is calculated as Glasoff [41].…”

Section: Zirconium Hydridessupporting

confidence: 92%

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HYDROGEN DIFFUSION IN HCP Zr

García¹,

Ramunni²

2022

AnAFA

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“…In this system in particular, it has been found that H preferentially occupies tetrahedral sites in the Zr lattice, rather than other sites 15,21,22 . Some works have focused on the octahedral site as the main location for H atom solution, however such works appear to be in the minority 23,24 . It has been theoretically predicted that the FCT structure of ZrH 2 can have another stable phase for c/a ¿ 1 25,36 .…”

Section: Introductionmentioning

confidence: 99%

The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder

et al. 2014

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The thermodynamics of H/α-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in ζ, γ and δ hydrides and solid solutions were modelled using a statistically significant number of randomly generated structures in combination with special quasirandom structures and solid solutions with a range of concentrations. This is used in conjunction with a calculation of thermodynamic parameters of the system, including the temperature dependent sensible enthalpy, configurational entropy and vibrational entropy of the different crystals in the system, developed from phonon density of states. It was found that precipitation of hydrides is not thermodynamically favourable for Zr-H solid solutions containing less than 300 ppm H, suggesting that a mechanism must cause local concentration of H atoms to a greater amount than found globally in experimental samples containing hydrides. Temperature drives the reaction in the direction of solution, primarily due to entropic effects. Generally, γ hydride is the most stable phase, although it is very close in energy to the δ-phase. The sensible enthalpy of precipitation assists in stabilising HCP hydrides, and the configurational entropy change during precipitation favours FCC hydrides. None of the thermodynamic contributions are found to be negligible in driving precipitation.arXiv:1401.5637v1 [cond-mat.mtrl-sci] 22 Jan 2014 2

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“…[1][2][3][4] Since cadmium has a high neutron absorption cross section and also causes stress corrosion cracking in these alloys, the maximum allowed limit of cadmium in these alloys is restricted to 0.5 mg g À1 for nuclear applications. These materials exhibit a very good combination of properties such as low neutron absorption, high creep resistance, stress-corrosion cracking resistance, reduced hydrogen uptake, corrosion and/or oxidation resistance, especially in the case of Zircaloy-4.…”

Section: Introductionmentioning

confidence: 99%

Determination of cadmium in Zircaloys by electrolyte cathode discharge atomic emission spectrometry (ELCAD-AES)

et al. 2014

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An electrolyte cathode discharge atomic emission spectrometric (ELCAD-AES) method has been reported for the determination of cadmium in Zircaloys. Formic and acetic acids are examined to improve the sensitivity of ELCAD-AES for cadmium determination. The sensitivity of ELCAD-AES is improved 2-fold with 20% (v/v) formic acid. With 20% (v/v) formic acid, the improved detection limit of ELCAD-AES for cadmium is found to be 2 ng mL À1 . A previously reported matrix separation procedure using ammonium pyrrolidine dithiocarbamate (APDC) and methylisobutylketone (MIBK) for the extraction of Cd from Zirconium matrices has been optimised for ELCAD-AES analysis of cadmium. This procedure is found to be useful for the quantitative determination of cadmium in Zircaloys by ELCAD-AES. The precision expressed as a percentage relative standard deviation of the signals of multiple analyses (N ¼ 5) of ELCAD-AES method using the above matrix separation procedure has been found to be 10-15% for trace Cd. This ELCAD-AES method is validated with the certified values of Zircaloy CRM and the glow discharge quadrupole mass spectrometry (GD-QMS) values of Zircaloy samples.

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Modeling of Some Physical Properties of Zirconium Alloys for Nuclear Applications in Support of UFD Campaign

Cited by 10 publications

References 76 publications

HYDROGEN DIFFUSION IN HCP Zr

HYDROGEN DIFFUSION IN HCP Zr

The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder

Determination of cadmium in Zircaloys by electrolyte cathode discharge atomic emission spectrometry (ELCAD-AES)

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