Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential

Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).

Properties of hydrogen permeation barrier on the surface of zirconium hydride

A hydrogen permeation barrier was manufactured by the in situ reaction of zirconium hydride with oxygen. A reduction in the hydrogen permeation of the oxide films was detected by measuring the mass difference of the zirconium hydride samples after the dehydrogenation experiment. The reaction of zirconium hydride with oxygen occurs only under the condition that the temperature is higher than 673 K in the oxygen partial pressure of 0.1 MPa. The oxide film is composed of two layers, a permeable oxide layer and a dense oxide layer, and the main phase of the oxide film is ZrO2 with baddeleyite structure. The XPS analysis shows that O-H bonds exist in the oxide film, which are helpful for resisting hydrogen diffusion through the oxide film.

Preparation and Properties of Zirconium Hydrideon the surface of MCM-41 Mesoporous Molecular Sieves

Zirconium monohydride bonded to the framework oxygen of MCM-41 surface was prepared by the reaction of tetraneopentyl zirconium with MCM-41 surface hydroxyl groups, followed by the hydrogenolysis of the resulted product. The surface hydride was characterized by using infrared spectroscopy, solid-state NMR, elemental analysis, gas-phase chromatography and chemical probing reaction. It was shown that this surface species is stable below 150 ’C and can catalytically crack alkanes into methane and ethane at 100 .

Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

Hydrogen permeation resistance and characterization of Si–Al and Si–Zr composite sol oxide coating on surface of zirconium hydride

The hydrogen permeation resistance of Si–Zr(SZ) and Si–Al(SA) composite sol oxide coating on zirconium hydride blocks(Zr H) was studied. SZ and SA composite sol were prepared by sol–gel method. SZ and SA composite oxide coatings were prepared on the surface of Zr H(in situ oxidized or not) in turns by dip-coating and heat treatment. Hydrogen permeation of Zr Hwith and without composite oxide coating was compared.Hydrogen desorption experiments in thermal vacuum show that hydrogen permeation resistance of SA composite oxide coating is better than that of SZ, to a certain extent,which could decrease hydrogen thermal loss. Experimental results in the working condition show that the SA composite oxide coating can not only prevent hydrogen permeation, but also retard contact and reaction between COand Zr Hmatrix, which could mitigate excessive oxidation of in situ oxide film. Differential scanning calorimetry and thermogravimetry(DSC–TG) analysis was performed to investigate the decomposition behavior of SA and SZ liquid sol in heat treatment process. X-ray diffraction(XRD) and scanning electron microscopy(SEM) analysis were employed to characterize the phase composition,surface and cross-section morphology of the coatings.

Hydrogenation of zirconium film by implantation of hydrogen ions

In order to understand the dnve-in target in a D-D type neutron generator,it is essential to study the mechanism of the interaction between hydrogen ion beams and the hydrogenabsorbing metal film.The present research concerns the nucleation of hydride within zirconium film implanted with hydrogen ions.Doses of 30 keV hydrogen ions ranging from 4.30×10^（17） to1.43×10^（18） ions cm^（-2） were loaded into the zirconium film through the ion beam implantation technique.Features of the surface morphology and transformation of phase structures were investigated with scanning electron microscopy,atomic force microscopy and x-ray diffraction.Confirmation of the formation of 5 phase zirconium hydride in the implanted samples was first made by x-ray diffraction,and the different stages in the gradual nucleation and growth of zirconium hydride were then observed by atomic force microscope and scanning electron microscopy.

Preparation and characterization of aluminum foams with ZrH_2 as foaming agent

Aluminum foams were fabricated by melt-based route using ZrH2 as a foaming agent. The factors which affected the foaming of aluminum foams during casting process were investigated. The powdered zirconium hydride with content of 0.6%-1.4% （mass fraction） was added to the molten pure aluminum and the foaming condition was controlled in a temperature range from 933 to 1 013 K, Ca amount of 1.5%-3.0% （mass fraction）, stirring time of 0.5-2.5 min and holding time of 1.5-4.0 min to obtain homogeneous aluminum foams. The fabricated aluminum foams were characterized by XRD, SEM and Image-pro plus. The mechanical properties of the aluminum foams with different relative density were tested. The result indicates that the foaming agent （ZrH2） is suitable for the preparation of small aperture aluminum foams with average pore diameter of 1 mm. Inter-metallic compounds and Al2O3 have effect on the melt viscosity. The aluminum foams experience linear elastic, platforms and densification process and had a higher efficiency of energy absorption.

Properties of oxide coating on the surface of ZrH_(1.8) prepared by microarc oxidation with different positive voltages

Zirconia coatings as hydrogen permeation barriers were formed on disktype ZrHj.s substrate speci mens in phosphate solution system by microarc oxidation technique. Influence of positive voltage on hydrogen per meation barriers on the surface of zirconium hydride was investigated as the main factor. The thickness of total oxide layer increased from 42.5 to 55.0 ~tm the increase of positive voltage increasing from 325 up to 425 V. The permeation reduction factor （PRF） was observed under different voltages, which increased with the increasing positive voltages. The phase structure of oxide layer was monoclinic Zr02 and tetragonal ZrO1.88. No reduction reaction occured in the process of hydrogen escaping, and it indicates that hydrogen permeation through oxide layer is restricted.

The Cracking Induced by Oxidation-Hydriding in Welding Joints of Zircaloy-4 Plates

The welding joints of Zircaloy 4 plates obtained by diffusion welding at 800°C under pressure in vacuum were cracked during autoclave tests at 400°C superheated steam after exposure longer than 150 days. The section of specimens was examined by optical microscopy and the composition at the tips of cracking was analyzed by electron microprobe. The result shows that the combination of oxidation and hydriding induced cracking is responsible for this failure of the welding joints.

Characterization of ZrO_(2) ceramic coatings on ZrH1.8 prepared in different electrolytes by micro-arc oxidation

ZrO_(2)ceramic coatings were directly prepared on the surface of ZrH_(1.8) in silicate and phosphate elec-trolytes by micro-arc oxidation(MAO)technique,respec-tively.The microstructure,chemical composition and phase composition of ZrO_(2)ceramic coatings were inves-tigated by X-ray diffraction(XRD),energy-dispersive spectrometry(EDS)and scanning electron microscopy(SEM).The anti-permeation effect was measured by means of vacuum dehydrogenation experiment.It is found that the coating fabricated in phosphate electrolyte is more compact than that in silicate electrolyte.The coatings fabricated on the surface of ZrH_(1.8) are composed of M-ZrO_(2),T-ZrO_(2) and C-ZrO_(2).EDS analysis indicates that the coatings are mainly composed of O and Zr.Vacuum dehydrogenation experiment shows that the permeation reduction factor(PRF)of coating prepared in phosphate electrolyte is su-perior to that in the silicate electrolyte,and the PRF value reaches up to 11.2,which can enhance the resistance effect of hydrogen significantly.