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Article
Open AccessCleavages along {110} in bcc iron emit dislocations from the curved crack fronts
Body-centered-cubic (bcc) transition metals, such as \(\alpha \) α -Fe and W...
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Article
Open AccessNumerical Interpretation of Hydrogen Thermal Desorption Spectra for Iron with Hydrogen-Enhanced Strain-Induced Vacancies
We obtained thermal desorption spectra of hydrogen for a small-size iron specimen to which strain was applied during charging with hydrogen atoms. In the spectra, a shoulder-shaped peak in the high-temperature...
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Chapter and Conference Paper
Molecular Dynamics Simulations of Phosphorus Migration in a Grain Boundary of α-Iron
Phosphorus causes steels embrittlement, which is considered to influence the ductile-brittle in reactor vessel steels. In order to develop a rate theory model for calculating based on atomistic proce...
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Article
First-Principles Study on the Grain Boundary Embrittlement of Metals by Solute Segregation: Part II. Metal (Fe, Al, Cu)-Hydrogen (H) Systems
The microscopic mechanism of grain boundary (GB) embrittlement in metals by hydrogen segregation (trap**) has been not well understood for many years. From first-principles calculations, we show here that th...
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Article
Multiscale Modeling of Helium-Vacancy Cluster Nucleation under Irradiation: A Kinetic Monte-Carlo Approach
We applied ab initio calculation and an object kinetic Monte Carlo modeling to the study of He-vacancy cluster nucleation under irradiation in bcc and fcc Fe, which are surrogate materials for ferritic/martens...
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Article
Rate Theory Modeling of Irradiation-induced Phosphorus Segregation in FCC nickel Using First Principles Calculations
We have evaluated phosphorus (P) segregation in ion-irradiated nickel (Ni) by the rate theory model incorporating the results of first principles calculations. We find from our first principles calculation tha...
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Chapter and Conference Paper
Multi-scale Modeling of Crack Propagation
Structural materials inside a nuclear reactor are subjected to contact with high-temperature coolant water, and after several decades of operation, cracks begin to grow in these materials which are otherwise ...