147 citations · 602 across the 13 of their papers we have counts for
13 papers
High-Entropy Hydrides for Fast and Reversible Hydrogen Storage at Room Temperature: Binding-Energy Engineering via First-Principles Calculations and Experiments
Abbas Mohammadi, Yuji Ikeda, Parisa Edalati +4
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperatu…
Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO and vacancy-ordered monoclinic BaFeO
Yongliang Ou, Yuji Ikeda, Oliver Clemens +1
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the framework with a focus on cubic BaFeO () an…
Comprehensive understanding of H adsorption on MoO3 from systematic ab initio simulations
Yuji Ikeda, Deven Estes, Blazej Grabowski
During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and elec…
Dissecting functional degradation in NiTi shape-memory-alloys containing amorphous regions via atomistic simulations
Won-Seok Ko, Won Seok Choi, Guanglong Xu +3
Molecular dynamics simulations are performed to provide a detailed understanding of the functional degradation of shape memory alloys at small scale. The origin of the experimental…
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…
First-principles high-throughput screening of shape-memory alloys based on energetic, dynamical, and structural properties
Joohwi Lee, Yuji Ikeda, Isao Tanaka
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, an…
Temperature-dependent phonon spectra of magnetic random solid solutions
Yuji Ikeda, Fritz Körmann, Biswanath Dutta +4
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of forc…
Mode-decomposition based on crystallographic symmetry in the band-unfolding method
Yuji Ikeda, Abel Carreras, Atsuto Seko +2
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallo…
ω structure in steel: a first-principles study
Yuji Ikeda, Isao Tanaka
Recent experimental works reported observation of the ω structure in steel. Here, stability of the ω structure in steel is investigated based on first-principles with special inter…
Stability of the structure of transition elements
Yuji Ikeda, Isao Tanaka
Properties of the structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations.…
Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy
Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa +1
We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special…
Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
Yuji Ikeda, Atsuto Seko, Atsushi Togo +1
Structural stability of paramagnetic (PM) body-centered cubic (bcc) Fe under pressure is investigated based on first-principles phonon calculations. Spin configurations of the PM p…
Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters
Kazuhide Ichikawa, Yuji Ikeda, Ayumu Wagatsuma +3
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies o…