One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative diffusivity of solute atoms and on the relative driving forces involved. In Al-Zr-Sc alloys, atomic simulations based on first-principle calculations combined with various complementary experimental approaches working at different scales reveal a strongly inhomogeneous structure of the precipitates: owing to the much faster diffusivity of Sc compared with Zr in the solid solution, and to the absence of Zr and Sc diffusion inside the precipitates, the precipitate core is mostly Sc-rich, whereas the external shell is Zr-rich. This explains previous observations of an enhanced nucleation rate in Al-Zr-Sc alloys compared with binary Al-Sc alloys, along with much higher resistance to Ostwald ripening, two features of the utmost importance in the field of light high-strength materials.
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http://dx.doi.org/10.1038/nmat1652 | DOI Listing |
Sci Rep
January 2025
Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, India.
Refractory High-Entropy Alloys (RHEAs), such as NbMoTaW, MoNbTaVW, HfNbTaZr, ReHfNbTaW, NbTiAlVTaHfW, TiNbMoTaW (x = 0, 0.25, 0.5, 0.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Shanghai Frontiers Science Research Center of Advanced Textiles, Engineering Research Center of Technical Textiles (Ministry of Education), Key Laboratory of Textile Science & Technology (Ministry of Education), College of Textiles, Donghua University, Shanghai 201620, China.
Microwave absorbers with infrared camouflage are highly desirable in military fields. Self-supporting 3D architectures with tailorable shapes, composed of FeCoNi alloy/carbon nanotubes (CNTs) @ carbon nanofibers (CNFs), were fabricated in this study. On the one hand, multiple loss mechanisms were introduced into the high-elastic sponges.
View Article and Find Full Text PDFEntropy (Basel)
December 2024
State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China.
The efficacy of machine learning has increased exponentially over the past decade. The utilization of machine learning to predict and design materials has become a pivotal tool for accelerating materials development. High-entropy alloys are particularly intriguing candidates for exemplifying the potency of machine learning due to their superior mechanical properties, vast compositional space, and intricate chemical interactions.
View Article and Find Full Text PDFNat Commun
January 2025
Institute for Materials Science, University of Stuttgart, D-70569, Stuttgart, Germany.
The knowledge of diffusion mechanisms in materials is crucial for predicting their high-temperature performance and stability, yet accurately capturing the underlying physics like thermal effects remains challenging. In particular, the origin of the experimentally observed non-Arrhenius diffusion behavior has remained elusive, largely due to the lack of effective computational tools. Here we propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at the density-functional-theory level.
View Article and Find Full Text PDFNat Commun
January 2025
Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, USA.
Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple kinetic factors simultaneously. To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage.
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