Jerzy Szpunar

A density functional theory-based study of UC2 and Cr-doped UO2 using the phono3py and VASP computational simulation packages is presented. Furthermore, the temperature-dependent thermal conductivities are compared to the traditional urania fuel. Doping of urania with Cr allows for improved fission gas retention, reducing the fission gas release and lowering the oxidation rate of UO2. The thermal conductivity calculated using the random alloy method with one U atom replaced by Cr in a supercell (CrU31O64) shows a slight decrease; however, this may be compensated for by larger grain sizes in the presence of Cr. The reduction of thermal conductivity for the 0.61 wt.% Cr substation in urania is presented. Investigated here, the UC2 metallic high-temperature fcc phase looks promising due to additional electronic contribution to conductivity. Furthermore, we found that the temperature-dependent phonon-assisted thermal conductivities for UC2 and UO2 are very similar. The elastic properties of UC2 were also evaluated and compared with UO2. The presented analysis provides information for further improvement of the design of nuclear fuels.

The quest for a smooth transition from fossil fuels to clean and sustainable energy has warranted studies on alternative energy materials. Herein, we report on an experimental and theoretical study focused on hydrogen generation through the hydrolysis of microcrystalline cellulose (MCC) treated in different media (deionized water, sodium hydroxide) and MCC functionalized with magnesium (MCC-Mg), titanium (MCC-Ti), and niobium (MCC-Nb). The XRD results reveal the decreased crystallinity of MCC due to ball milling along with the formation of metal oxide composites between MCC and various metals (magnesium, titanium, and niobium). Theoretical studies using NVT molecular dynamic simulations with the NH chain thermostat implemented in the Dmol3 provides further support to the experimental results reported herein. The results from the experimental and theoretical studies revealed that ball milling and composite formation with metal species enhanced the kinetics of the hydrolysis of MCC and, consequently, hydrogen generation, while the addition of NaOH and urea inhibited the hydrogen yield.

This study uses plane wave density functional theory (DFT) to investigate the effect of certain metal carbides (Niobium carbide, Vanadium carbide, Titanium carbide, and Manganese sulfide) on hydrogen embrittlement in pipeline steels. Our results predict that the interaction of hydrogen molecules with these metal carbides occurs in the long range with binding energy varying in the energy window [0.043 eV to 0.70 eV].In addition, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since atomic state hydrogen interacts with NbC, VC, TiC, and MnS to cause embrittlement, we classified the strength of the hydrogen trapping as TiC + H > VC + H > NbC + H> MnS + H. In addition, our study reveals that the carbon site is a more favorable hydrogen-trapping site than the metal one.

The study reports the effect of some metal carbides (niobium carbide, vanadium carbide, titanium carbide, and manganese sulfide) on hydrogen embrittlement in the pipeline industry using plane wave’s density functional theory (DFT). Our results predicted that the interaction of hydrogen molecules with these metals carbide occurs in the long range with binding energy varying in the energy window [0.70eV to 0.043eV]. Also, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since, hydrogen embrittlement, occurs in the atomic state of hydrogen, therefore our finding in the atomic interaction of hydrogen with NbC, VC, TiC, and MnS showed that the strength of the trapping of the hydrogen atom could be classified as: TiC+H>VC+H>NbC+H> MnS+H. In addition, our study reveals that the carbon site is the most favorable hydrogen trapping site than the metal one. Furthermore, our results demonstrate that increasing the layer can also be an efficient way to enhance the trapping capacity.

In this study, the hydrogen embrittlement and corrosion behavior of X100 pipeline steel (Ref) was investigated after various heat treatments, including one-step austenitizing at 880 °C (HT3), 830 °C (HT2), and 780 °C (HT1) for 90 min, oil quenching to room temperature, tempering at 600 °C for 30 min, and air cooling to room temperature. Potentiodynamic polarisation was performed to assess the electrochemical corrosion behavior, while the Charpy impact test and Vickers microhardness measurement were performed to assess the hydrogen embrittlement susceptibility before and after hydrogen charging. SEM, EBSD, and EDS were used to further characterize the fractured surface and crystallographic texture of specimens, while XRD was used to evaluate the macro-texture and corrosion products. The results of the Charpy impact and hardness tests showed that the high hardness and low impact energy values in the Reference and HT3 specimens were linked to a higher susceptibility to hydrogen embrittlement, indicating that the hardness values and Charpy impact energy, respectively, increased and decreased with a decrease in the hydrogen embrittlement resistance. The micro-texture results from the EBSD analysis showed that the HT3 and Ref. specimens had higher Kernel average misorientation (KAM) values and higher deformed grains fractions than those of the HT2 and HT1 specimens, resulting in lower corrosion resistance. The HT2 specimen had an optimal combination of beneficial ({110}, {111}, {332}) and harmful texture components ({100}), showing that corrosion resistance can be improved.

Nowadays, an increasing number of oil and gas transmission pipes are constructed with high-strength low alloy steels (HSLA); however, many of these pipelines suffer from different types of hydrogen damages, such as hydrogen-induced cracking (HIC). So many research efforts are being carried out to reduce the detrimental effects of hydrogen damage in HSLA steel pipes. The thermomechanical control process (TMCP) is a microstructural control technique that is able to eliminate the conventional heat treatment after hot rolling. Recent research demonstrated that TMCP provides high HIC resistance without adding high amounts of alloying elements or expensive heat treatments. However, once these HSLA steel pipes are put into service, they experience HIC damage, and the prediction of its kinetics is a necessary condition to perform Fitness-For-Service assessments. To develop a reliable predictive model for the kinetics of HIC, the relations among the microstructural features, environmental parameters, and mechanical properties have to be fully understood. This paper presents a review of the key metallurgical and processing factors to develop HSLA steel pipes, as well as a review of the phenomenological and empirical models of HIC kinetics in order to identify specific research directions for further investigations aimed to establish a reliable and sound model of HIC kinetics.  

Improvement of nondestructive inspection techniques has allowed more frequent detection of closely spaced zones of non-metallic inclusions in pressure vessels made of low carbon steel. In the present study, closely spaced inclusions in an in-service cylindrical horizontal pressure vessel were detected by Scan-C ultrasonic inspection and considered as laminations to be assessed by Part 13 of the API 579-1/ASME FFS-1 2016 standard. The outcoming results were considered as a rejection for Level 1 assessment, and a repair or replacement of the component was required, even though it retained a significant remaining strength. Thus, an alternative procedure to assess the mechanical integrity of pressure vessels containing zones of non-metallic inclusions is proposed by adopting some criteria of the API 579-1/ASME FFS-1 Part 13 standard procedure and taking into consideration the dimensions and grouping characteristics of the inclusion zones.