The University of Osaka · Materials Science
Professor Jun-Ping Du's research lab specializes in computational materials science, focusing on the atomic-scale design and optimization of advanced structural alloys, particularly Ni-based superalloys and medium/high-entropy alloys. The lab employs advanced simulation techniques—such as first-principles calculations, machine learning potentials, and accelerated molecular dynamics—to investigate defect engineering, chemical ordering, dislocation dynamics, and solute-defect interactions. Key research directions include understanding the role of refractory elements (e.g., Re, Ru, Co) in enhancing creep resistance and mechanical stability, as well as probing the thermodynamics and kinetics of local chemical order and phase stability in complex multicomponent systems.
Figures are computed from collected data and may differ slightly.
Based on experiments and first-principles calculations, a Ni–Al–Re system embedded atom method (EAM) potential is constructed for the γ(Ni)/γ'(Ni3Al) superalloy. The contribution of the inner elastic constants is considered in the fitting of Re with a hexagonal close-packed structure. Using this potential, point defects, planar defects and lattice misfit of γ(Ni) and γ'(Ni3Al) are investigated. The interaction between Re and the misfit dislocation of the γ(Ni)/γ'(Ni3Al) system is also calculated
The formation of local chemical order in medium-entropy alloys and high-entropy alloys (MEAs/HEAs) has been strongly suggested in recent experimental observations. Since chemical order can lead to changes in mechanical and functional properties, tailoring of chemical order is a promising approach for further improving those properties of MEAs and HEAs. However, details remain unclear regarding the atomic structure of the chemical order and the formation kinetics. Here, employing a large-scale Mo
Vacancy diffusion is fundamental to materials science. Hydrogen atoms bind strongly to vacancies and are often believed to retard vacancy diffusion. Here, we use a potential-of-mean-force method to study the diffusion of vacancies in Cu and Pd. We find H atoms, instead of dragging, enhance the diffusivity of vacancies due to a positive hydrogen Gibbs excess at the saddle-point: that is, the migration saddle attracts more H than the vacancy ground state, characterized by an activation excess Γ<su
Accelerated molecular dynamics reveals a mechanism transition and strong temperature dependence of dislocation nucleation from grain boundaries (GBs) in Cu. At stress levels up to $\ensuremath{\sim}90%$ of the ideal dislocation-nucleation stress, atomic shuffling at the $E$ structural unit in a GB acts as a precursor to dislocation nucleation, and eventually a single dislocation is nucleated. At very high stress levels near the ideal dislocation-nucleation stress, a multiple dislocation is colle
An Ni—Al—Co system embedded-atom-method potential is constructed for the γ(Ni)/γ'(Ni3Al) superalloy based on experiments and first-principles calculations. The stacking fault energies (SFEs) of the Ni(Co, Al) random solid solutions are calculated as a function of the concentrations of Co and Al. The calculated SFEs decrease with increasing concentrations of Co and Al, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence
In Ni-based single crystal superalloys, ruthenium is sometimes introduced as one of the creep resistances through retarding the thermally-activated deformation processes, such as dislocation glide and climb. In the present study, an embedded-atom-method potential of Ni–Al–Ru system was constructed. Using the present potential, the effect of Ru on the lattice misfit between γ(Ni) and γ'(Ni3Al) phases was investigated. The results show that Ru doping decreases the lattice misfit, which is consiste
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