arXiv subjects

Yuji Kunisada

Publications and source records attributed to Yuji Kunisada.

5 recordsLinked to original sources

arXiv2026

Hydrogen trapping and interfacial decohesion at the {\alpha}-Al2O3(0001)/Fe(110) interface

Hydrogen embrittlement and tritium leakage pose critical challenges for fusion reactor structural components, rendering {\alpha}-Al2O3/Fe interfaces vital as tritium permeation barriers. Here, the thermodynamic stability, trapping energetics, and hydrogen-induced decohesion at the {\alpha}-Al2O3 (0001)/Fe(110) interface were systematically investigated using density functional theory. Single-hydrogen incorporation reveals that the Fe-hollow site is the most stable trapping region, owing to local free volume and heterogeneous interfacial bonding. Multi-hydrogen analysis demonstrates that trapping behavior is concentration-dependent; increasing hydrogen concentration progressively reduces the available free volume and increases local lattice distortion. As a result, simulated cleavage processes show a monotonic decrease in cleavage energy with accumulation. At high hydrogen concentrations, cleavage energy turns negative, indicating spontaneous interfacial exfoliation. These quantitative insights clarify the atomistic degradation mechanisms of protective oxide scales, offering a theoretical framework for optimizing high-performance permeation barriers in fusion-relevant steels.

cond-mat.mtrl-sci↗

arXiv2025

First-principles study of formic acid decomposition on single Pt atoms supported on heteroatom-doped graphene

Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid decomposition on single Pt atoms supported on pristine and heteroatom-doped graphene using first-principles calculations based on the density functional theory. Reaction energy profiles reveal that single Pt atoms on P- and O-doped graphene show catalytic activity comparable to Pt(111), while all systems maintain strong dehydrogenation selectivity. These findings highlight doped graphene as a promising support for reducing precious metal usage in dehydrogenation catalysts.

cond-mat.mtrl-sci↗

arXiv2024

Unveiling the origin of diffusion suppression of hydrogen isotopes at the {\alpha}-Al2O3(0001)/{\alpha}-Cr2O3(0001) interfaces

It has been reported that the {\alpha}-Al2O3, a promising tritium permeation barrier material for a fusion reactor, can be grown at low temperatures on the {\alpha}-Cr2O3 template, and that {\alpha}-Al2O3/{\alpha}-Cr2O3 composite films have more efficiently suppress the hydrogen isotope permeation than the single {\alpha}-Al2O3 film. In this study, we investigated the diffusion properties of hydrogen isotopes at the {\alpha}-Al2O3(0001)/{\alpha}-Cr2O3(0001) interfaces using first-principles calculations based on density functional theory. In the {\alpha}-Al2O3 region near the interfaces, O-H covalent bonds, which are not observed in the bulk {\alpha}-Al2O3, are formed, and hydrogen isotopes become stable. Such chemical bonds induced by the interfaces are the origin of hydrogen isotope trapping and result in a larger diffusion barrier than in the {\alpha}-Al2O3 and the {\alpha}-Cr2O3. It was also found that the suppression of hydrogen isotope diffusion does not occur at the interface site but at sites adjacent to the interfaces. In addition, the interface enhances the oxygen vacancies, which may also suppress hydrogen isotope permeation.

cond-mat.mtrl-sci↗

arXiv2020

Co-appearance of superconductivity and ferromagnetism in a Ca$_2$RuO$_4$ nanofilm crystal

By tuning the physical and chemical pressures of layered perovskite materials we can realize the quantum states of both superconductors and insulators. By reducing the thickness of a layered crystal to a nanometer level, a nanofilm crystal can provide novel quantum states that have not previously been found in bulk crystals. Here we report the realization of high-temperature superconductivity in Ca$_2$RuO$_4$ nanofilm single crystals. Ca$_2$RuO$_4$ thin film with the highest transition temperature $T_c$ (midpoint) of 64~K exhibits zero resistance in electric transport measurements. The superconducting critical current exhibited a logarithmic dependence on temperature and was enhanced by an external magnetic field. Magnetic measurements revealed a ferromagnetic transition at 180~K and diamagnetic magnetization due to superconductivity. Our results suggest the co-appearance of superconductivity and ferromagnetism in Ca$_2$RuO$_4$ nanofilm crystals. We also found that the induced bias current and the tuned film thickness caused a superconductor-insulator transition. The fabrication of micro-nanocrystals made of layered material enables us to discuss rich superconducting phenomena in ruthenates.

cond-mat.supr-con↗

arXiv2014

Two-Dimensional Quantum Dynamics of O$_2$ Dissociative Adsorption on Ag(111)

We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy. We found that dissociative adsorption occurs with an incident translational energy below the expected activation barrier, while the translational-energy dependence for adsorption probabilities is a smooth sigmoid. Thus, there are non-negligible tunneling effects in the dissociative adsorption that are affected by the activation barrier width. Moreover, the incident translational energies at the inflection points of the adsorption probabilities shift lower with increasing in vibrational quantum numbers of the incident O2. Thus, there is significant energy transfer and coupling from vibration to translational motion. The vibrational energy assists the O2 dissociative adsorption via a vibrationally assisted sticking effect.

cond-mat.mtrl-sci↗