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125 papers · 1 filter
Nanolamellar Hybrid High-Entropy Alloys with Superior Micromechanical Properties
Shivam Dangwal, Yoji Mine, Shohei Ueki +5
Metallic materials with nanolamellar structures, such as pearlitic steels, exhibit high strength with appropriate ductility. Considering the potential ability of such nanolamellar…
High-entropy perovskites, architectured by s0/d0/d10 cations, as novel electrolytes for solid oxide fuel cells
Ho Truong Nam Hai, Rishad Kunafiev, Kwati Leonard +1
Solid oxide fuel cells enable efficient conversion of hydrogen into electricity. However, the limited availability of materials for their cathode, anode, and electrolyte remains a…
Machine learning via artificial neural networks coupled with density functional theory and experiments for thermodynamic optimization of high-entropy alloys for hydrogen storage at room temperature
Shivam Dangwal, Pranav Kumar, Yuji Ikeda +2
High-entropy alloys (HEAs) have received considerable attention for hydrogen storage because of their compositional flexibility; however, designing HEAs with optimal thermodynamics…
Magnesium-graphene interphase boundaries created by high-pressure torsion enhance hydrogen storage kinetics:Mechanisms and significance of activation energy and frequency factor
Runchen Zhou, Payam Edalati, Anthony Alhayek +6
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT…
High-Pressure Torsion-Induced Transformation of Adenosine Monophosphate: Insights into Prebiotic Chemistry of RNA by Astronomical Impacts
Kaveh Edalati, Jacqueline Hidalgo-Jimenez, Thanh Tam Nguyen
The origin of life is yet a compelling scientific mystery that has sometimes been attributed to high-pressure impacts by small solar system bodies such as comets, meteoroids, aster…
Accurate semiempirical analytical formulas for spontaneous polarization by crystallographic parameters of SrTiO3-BaTiO3 system by ab initio calculations
Yukio Watanabe
Spontaneous polarizations (PSs) of BaTiO3 and SrTiO3 under various conditions are calculated ab initio using different exchange-correlation functionals. The extensive theoretical s…
Functionalities of Au2O, Au2O3, Au2O3-x, and nanosheets, including spontaneous polarization, using DFT and hybrid functional
Yukio Watanabe
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accur…
Switchable Polarization in an A-site Deficient Perovskite through Vacancy and Cation Engineering
Suguru Yoshida, Olivier Hernandez, Jinsuke Miyake +7
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstra…
Hydrogen diffusion in TiCrH Laves phases: A combined ab initio and machine-learning-potential study
Pranav Kumar, Fritz Körmann, Kaveh Edalati +2
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCrH (0 < <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (D…
PyAPX: Python toolkit for atomic configuration pattern exploration
Akira Kusaba, Tetsuji Kuboyama, Karol Kawka +2
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction,…
Active high-entropy photocatalyst designed by incorporating alkali metals to achieve d0+d10+s0 cationic configurations and wide electronegativity mismatch
Jacqueline Hidalgo-Jimenez, Taner Akbay, Tatsumi Ishihara +1
Photocatalytic hydrogen (H2) production and carbon dioxide (CO2) conversion to methane (CH4) are considered promising solutions for reducing CO2 emissions. However, the development…
Ubiquitous Antiparallel Domains in 2D Hexagonal Boron Nitride Uncovered by Interferometric Nonlinear Optical Imaging
Yeri Lee, Juseung Oh, Kyung Yeol Ma +10
Hexagonal boron nitride (hBN) supports a wide range of two-dimensional (2D) technologies, yet assessing its crystalline quality over large areas remains a fundamental challenge. Bo…
Understanding high photocatalytic activity of the TiO2 high-pressure columbite phase by experiments and first-principles calculations
Jacqueline Hidalgo-Jimenez, Taner Akbay, Tatsumi Ishihara +1
The clean production of hydrogen as a zero-emission fuel can be done using photocatalysis, with TiO2 being one of the most promising photocatalysts. However, the activity of TiO2 a…
Metallic glasses heterogeneous and time sensitive small scale plasticity probed through nanoindentation and machine learning clustering
S. Pomes, T. Suzuki, T. Enokizono +3
Small-scale plasticity and creep behavior of a Zr-based BMG were investigated using nanoindentation. Four load functions, differing only in hold times of 0, 10, 30, and 60 seconds…
Bulk Nanostructured Zirconia Ceramics with High Hardness and Toughness via Integration of High-Pressure Torsion and Spark Plasma Sintering
Kaveh Edalati, Koji Morita, Shivam Dangwal +1
Developing nanostructured bulk ceramics is a major challenge when conventional high-temperature sintering is employed for consolidation. In the current investigation, yttria-stabil…
Structure determination of flat honeycomb Bi grown on Ag(111)
Ziyong Zhang, Xiaobin Chen, Takeshi Nakagawa
Honeycomb bismuthene structures on Ag(111) were investigated using low-energy electron diffraction (LEED) and density functional theory. LEED I(V) analysis revealed that 0.5 monola…
Influence of interphase boundary coherency in high-entropy alloys on their hydrogen storage performance
Shivam Dangwal, Kaveh Edalati
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of di…
Severe Plastic Deformation of Ceramics by High-Pressure Torsion: Review of Principles and Applications
Kaveh Edalati, Jacqueline Hidalgo-Jiménez, Thanh Tam Nguyen +8
Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity,…
Spin wave resonance in yttrium iron garnet stripe domains
Daniel Prestwood, Chris E. A. Barker, Kilian D. Stenning +15
We study a thin film yttrium iron garnet sample that exhibits magnetic stripe domains due to a small perpendicular magnetic anisotropy. Using wide-field magneto-optic Kerr effect m…
Superior electrochemical performance of zinc-ion batteries with fine-grained and textured zinc anode produced by high-pressure torsion
Xinxin Hu, Shivam Dangwal, Xucheng Wang +4
Zinc-ion batteries are promising alternatives to lithium-ion batteries, offering advantages in safety, cost, and environmental impact. However, their performance is often limited b…
Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence
Karol Kawka, Pawel Kempisty, Akira Kusaba +4
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a cri…
Photocatalytic Carbon Dioxide Methanation by High-Entropy Oxides: Significance of Work Function
Jacqueline Hidalgo-Jiménez, Taner Akbay, Xavier Sauvage +2
Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other u…
Phase and sulfur vacancy engineering in cadmium sulfide for boosting hydrogen production from catalytic plastic waste photoconversion
Thanh Tam Nguyen, Jacqueline Hidalgo-Jiménez, Xavier Sauvage +3
Cadmium sulfide (CdS) is a well-known low-bandgap photocatalyst, but its efficiency is often hindered by rapid photo-generated carrier recombination and a limited number of active…
Mixed atomic-scale electronic configuration as a strategy to avoid cocatalyst utilization in photocatalysis by high-entropy oxides
Jacqueline Hidalgo-Jiménez, Taner Akbay, Xavier Sauvage +2
To enhance the activity of photocatalysts for hydrogen production and CO2 conversion, noble metal cocatalysts as electron traps and/or acceptors such as platinum or gold are usuall…