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DOE OSTI · 2573420

Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes

Moitzi, Franco [Materials Center Leoben Forschung GmbH (Austria)] (ORCID:0000000305587966)·Romaner, Lorenz [Montanuniversität Leoben (Austria)] (ORCID:000000034764130X)·Ruban, Andrei V. [Materials Center Leoben Forschung GmbH (Austria); KTH Royal Inst. of Technology, Stockholm (Sweden)] (ORCID:0000000238800965)·Ghosh, Swarnava [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000338005264)·Eisenbach, Markus [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000188058327)·Peil, Oleg E. [Materials Center Leoben Forschung GmbH (Austria)] (ORCID:0000000198284483)
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Abstract

Here, in this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2 $\langle111\rangle$ screw dislocations in α -Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.

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36 MATERIALS SCIENCEDislocation theoryFerritic steelsIron alloysMagnetic properties

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Moitzi, Franco [Materials Center Leoben Forschung GmbH (Austria)] (ORCID:0000000305587966), Romaner, Lorenz [Montanuniversität Leoben (Austria)] (ORCID:000000034764130X), Ruban, Andrei V. [Materials Center Leoben Forschung GmbH (Austria); KTH Royal Inst. of Technology, Stockholm (Sweden)] (ORCID:0000000238800965), Ghosh, Swarnava [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000338005264), Eisenbach, Markus [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000188058327), Peil, Oleg E. [Materials Center Leoben Forschung GmbH (Austria)] (ORCID:0000000198284483). 2025-05-26. Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes. https://doi.org/10.1016/j.scriptamat.2025.116766

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DOE OSTI2026

Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗