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The present article proposes a detailed study of recrystallization of zircaloy-4 under hot forming conditions by means of experimental and numerical tools. Thermomechanical tests and characterization campaigns that have been necessary for…
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges persist due to…
In classical superconductors an energy gap and phase coherence appear simultaneously with pairing at the transition to the superconducting state. In high-temperature superconductors, the possibility that pairing and phase coherence are…
Formaldehyde is a key precursor in the formation routes of many complex organic molecules (COMs) in space. It is also an intermediate step in CO hydrogenation sequence that leads to methanol formation on the surface of interstellar grains…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
We consider a strongly nonlinear PDE system describing solid-solid phase transitions in shape memory alloys. The system accounts for the evolution of an order parameter (related to different symmetries of the crystal lattice in the phase…
Recent studies on metamorphic petrology as well as microstructural observations suggest the influence of mechanical effects upon chemically active metamorphic minerals. Thus, the understanding of such a coupling is crucial to describe the…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We report a detailed study performed on La2Zr2O7 (LZO) pyrochlore material grown by Metal-Organic Decomposition (MOD) method as buffer layers for YBa2Cu3O7-x (YBCO) coated conductors. High quality epitaxial LZO thin films have been obtained…
Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
THz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structure. In complex oxides, this method has been used to melt electronic orders, drive insulator to metal transitions or…
High temperature superconductors, especially YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO), are considered a key enabling technology towards a clean energy future. Hole doping in YBCO is a prerequisite for the emergence of its unchallenged…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
The fabrication of free-standing ultra-thin films from high-temperature (high-Tc) superconductors is of great interest for the development of superconducting nanowire single-photon detectors with high operating temperatures. We successfully…
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…