arXiv subjects

Daniele Torsello

Publications and source records attributed to Daniele Torsello.

12 recordsLinked to original sources

arXiv2026

Machine-Learned Interatomic Potentials for Structural and Defect Properties of YBa$_2$Cu$_3$O$_{7-δ}$

High-Temperature Superconductors (HTS) such as YBa2Cu3O7-delta (YBCO) are essential for next-generation Tokamak fusion reactors, where Rare-Earth Barium Copper Oxides (REBCO) form the functional layers in HTS magnets. Because YBCO's superconductivity depends strongly on oxygen stoichiometry and defect structure, atomistic simulations can provide crucial insight into radiation-damage mechanisms and pathways to maintain material performance. In this work, we develop and benchmark four Machine-Learned Interatomic Potentials (MLPs) for YBCO: the Atomic Cluster Expansion (ACE), the Message-Passing Atomic Cluster Expansion (MACE), the Gaussian Approximation Potential (GAP), and the Tabulated Gaussian Approximation Potential (tabGAP), trained on an extensive Density Functional Theory (DFT) database explicitly designed to include irradiation-damaged-like configurations. The resulting models achieve DFT-level accuracy across a wide range of atomic environments, faithfully capturing the interatomic forces relevant to radiation damage processes. Among the tested models, MACE delivers the highest accuracy, although at greater computational cost, while ACE and tabGAP provide an excellent balance between efficiency and fidelity. These machine-learned potentials establish a robust foundation for large-scale molecular dynamics simulations of radiation-induced defect evolution in complex superconducting materials

cond-mat.supr-con↗

arXiv2026

Insights Into Radiation Damage in YBa$_2$Cu$_3$O$_{7-δ}$ From Machine-Learned Interatomic Potentials

Accurate prediction of radiation damage in YBa$_2$Cu$3$O${7-δ}$ (YBCO) is essential for assessing the performance of high-temperature superconducting (HTS) tapes in compact fusion reactors. Existing empirical interatomic potentials have been used to model radiation damage in stoichiometric YBCO, but fail to describe oxygen-deficient compositions, which are ubiquitous in industrial Rare-Earth Barium Copper Oxide conductors and strongly influence superconducting properties. In this work, we demonstrate that modern machine-learned interatomic potentials enable predictive modelling of radiation damage in YBCO across a wide range of oxygen stoichiometries, with higher fidelity than previous empirical models. We employ two recently developed approaches: an Atomic Cluster Expansion (ACE) potential and a tabulated Gaussian Approximation Potential (tabGAP). Both models accurately reproduce Density Functional Theory (DFT) energies, forces, and threshold displacement energy distributions, providing a reliable description of atomic-scale collision processes. Molecular dynamics simulations of 5 keV cascades predict enhanced peak defect production and recombination relative to a widely used empirical potential, indicating different cascade evolution. By explicitly varying oxygen deficiency, we show that total defect production depends only weakly on stoichiometry, offering insight into the robustness of radiation damage processes in oxygen-deficient YBCO. Finally, fusion-relevant 300 keV cascade simulations reveal amorphous regions with dimensions comparable to the superconducting coherence length, consistent with electron microscopy observations of neutron-irradiated HTS tapes. These results establish machine-learned interatomic potentials as efficient and predictive tools for investigating radiation damage in YBCO across relevant compositions and irradiation conditions.

cond-mat.supr-con↗

arXiv2025

Beyond dpa: an atomistic framework for a quantitative description of radiation damage in YBa2Cu3O7

Radiation damage in high-temperature cuprate superconductors represents one of the main technological challenges for their deployment in harsh environments, such as fusion reactors and accelerator facilities. Their complex crystal structure makes modeling irradiation effects in this class of materials a particularly demanding task, for which existing damage models remain inadequate. In this work, we develop an atomistic-based approach for describing primary radiation damage in YBa2Cu3O7, by coupling Molecular Dynamics and Binary Collision Approximation simulations in a way that makes them complementary. When integrated with Primary Knock-on Atom spectra obtained from Monte Carlo codes, our results establish a framework for multiscale modeling of radiation damage, enabling quantitative estimates of several damage descriptors, such as defect production, defect clustering, and the effective damaged volume for any specific irradiation conditions where collision cascades dominate. This computational approach is suitable for the prediction of irradiation effects in any complex functional oxide, with applications ranging from aerospace to nuclear fusion and high-energy physics.

cond-mat.supr-con↗

arXiv2025

The diffusion-driven orthorhombic to tetragonal transition in YBa$_2$Cu$_3$O$_7$ derived with a machine learning interatomic potential

Defects in high temperature superconductors such as YBa$_2$Cu$_3$O$_7$ (YBCO) critically influence their superconducting behavior, as they substantially degrade or even suppress superconductivity. With the renewed interest in cuprates for next-generation superconducting magnets operating in radiation-harsh environments such as fusion reactors and particle accelerators, accurate atomistic modeling of defects and their dynamics has become essential. Here, we present a general-purpose machine-learning interatomic potential for YBCO, based on the Atomic Cluster Expansion (ACE) method and trained on Density Functional Theory (DFT) data, with particular emphasis on defects and their diffusion mechanisms. The potential is validated against DFT calculations of ground-state properties, defect formation energies of oxygen Frenkel pairs and diffusion barriers for their formation. Remarkably, the potential captures the diffusion-driven orthorhombic to tetragonal transition at elevated temperatures, a transformation that is difficult to describe with empirical potentials, elucidating how the formation of oxygen Frenkel pairs in the basal plane governs this order-disorder transition. The ACE potential introduced here enables large-scale, predictive atomistic simulations of defect dynamics and transport processes in YBCO, providing a powerful tool to explore its stability, performance, and functionality under realistic operating conditions. Moreover, this work proves that machine learning interatomic potentials are suitable for studies of quaternary oxides with complex chemistry.

cond-mat.mtrl-sci↗

arXiv2024

Superconductivity of Co-Doped CaKFe4As4 Investigated via Point-Contact Spectroscopy and London Penetration Depth Measurements

The iron-based superconductors (IBSs) of the recently discovered 1144 class, unlike many other IBSs, display superconductivity in their stoichiometric form and are intrinsically hole doped. The effects of chemical substitutions with electron donors are thus particularly interesting to investigate. Here, we study the effect of Co substitution in the Fe site of CaKFe$_4$As$_4$ single crystals on the critical temperature, on the energy gaps, and on the superfluid density by using transport, point-contact Andreev-reflection spectroscopy (PCARS), and London penetration depth measurements. The pristine compound (T$_\mathrm{c}\simeq$ 36 K) shows two isotropic gaps whose amplitudes ($Δ_1$ = 1.4$-$3.9 meV and $Δ_2$ = 5.2$-$8.5 meV) are perfectly compatible with those reported in the literature. Upon Co doping (up to $\approx$7% Co), T$_\mathrm{c}$ decreases down to $\simeq$ 20 K, the spin-vortex-crystal order appears, and the low-temperature superfluid density is gradually suppressed. PCARS and London penetration depth measurements perfectly agree in demonstrating that the nodeless multigap structure is robust upon Co doping, while the gap amplitudes decrease as a function of T$_\mathrm{c}$ in a linear way with almost constant values of the gap ratios 2$Δ_i$/k$_\mathrm{B}$T$_\mathrm{c}$.

cond-mat.supr-con↗

arXiv2024

Unusually weak irradiation effects in anisotropic iron-based superconductor RbCa2Fe4As4F2

We report on the effects of 3.5 MeV proton irradiation in RbCa$_2$Fe$_4$As$_4$F$_2$, an iron-based superconductor with unusual properties in between those of the pnictides and of the cuprate high-temperature superconductors. We studied how structural disorder introduced by ion bombardment affects the critical temperature, superfluid density and gap values by combining a coplanar waveguide resonator technique, electric transport measurements and point-contact Andreev-reflection spectroscopy. We find an unusually weak dependence of the superconducting properties on the amount of disorder in this material when compared to other iron-based superconductors under comparable irradiation conditions. The nodal multigap state exhibited by pristine RbCa$_2$Fe$_4$As$_4$F$_2$ is also robust against proton irradiation, with a two-band $d-d$ model being the one that best fits the experimental data.

cond-mat.supr-con↗

arXiv2023

Spectroscopic studies of the superconducting gap in the 12442 family of iron-based compounds

The iron-based compounds of the so-called 12442 family are very peculiar in various respects. They originate from the intergrowth of 122 and 1111 building blocks, display a large in-plane vs. out-of-plane anisotropy, possess double layers of FeAs separated by insulating layers, and are generally very similar to double-layer cuprates. Moreover, they are stoichiometric superconductors because of an intrinsic hole doping. Establishing their superconducting properties, and in particular the symmetry of the order parameter, is thus particularly relevant in order to understand to what extent these compounds can be considered as the iron-based counterpart of cuprates. In this work we review the results of various techniques from the current literature and compare them with ours, obtained in Rb-12442 by combining point-contact Andreev-reflection spectroscopy and coplanar waveguide resonator measurements of the superfluid density. It turns out that the compound possesses at least two gaps, one of which is certainly nodal. The compatibility of this result with the theoretically allowed gap structures, as well as with the other results in literature, is discussed in detail.

cond-mat.supr-con↗

arXiv2022

Anisotropic superconductivity of niobium based on its response to non-magnetic disorder

Niobium is one of the most studied superconductors, both theoretically and experimentally. It is tremendously important for applications, and it has the highest superconducting transition temperature, $T_{c}=9.33$ K, of all pure metals. In addition to power applications in alloys, pure niobium is used for sensitive magneto-sensing, radio-frequency cavities, and, more recently, as circuit metallization layers in superconducting qubits. A detailed understanding of its electronic and superconducting structure, especially its normal and superconducting state anisotropies, is crucial for mitigating the loss of quantum coherence in such devices. Recently, a microscopic theory of the anisotropic properties of niobium with the disorder was put forward. To verify theoretical predictions, we studied the effect of disorder produced by 3.5 MeV proton irradiation of thin Nb films grown by the same team and using the same protocols as those used in transmon qubits. By measuring the superconducting transition temperature and upper critical fields, we show a clear suppression of $T_{c}$ by potential (non-magnetic) scattering, which is directly related to the anisotropic order parameter. We obtain a very close quantitative agreement between the theory and the experiment.

cond-mat.supr-con↗

arXiv2022

Complex vortex-antivortex dynamics in the magnetic superconductor EuFe$_{2}$(As$_{0.7}$P$_{0.3}$)$_{2}$

We report on the investigation of the magnetic superconductor EuFe$_{2}$(As$_{0.7}$P$_{0.3}$)$_{2}$ based on muon-spin spectroscopy and ac magnetic susceptibility ($χ$) measurements. The dependence of the internal field at the muon site on temperature is indicative of a ferromagnetic ordering of Eu$^{2+}$ magnetic moments and only the conventional magnon scattering governs the longitudinal relaxation rate at low temperatures. At the same time, we observe a rich phenomenology for the imaginary component of the susceptibility $χ^{\prime\prime}$ by means of both standard ac susceptibility and a novel technique based on a microwave coplanar waveguide resonator. In particular, we detect activated trends for several features in $χ^{\prime\prime}$ over frequencies spanning ten orders of magnitude. We interpret our results in terms of the complex dynamics of vortices and antivortices influenced by the underlying structure of magnetic domains.

cond-mat.supr-con↗

arXiv2022

Nodal multigap superconductivity in the anisotropic iron-based compound RbCa2Fe4As4F2

The 12442 compounds are a recently discovered family of iron-based superconductors, that share several features with the cuprates due to their strongly anisotropic structure, but are so far poorly understood. Here, we report on the gap structure and anisotropy of RbCa2(Fe1-xNix)4As4F2 single crystals, investigated by a combination of directional point-contact Andreev-reflection spectroscopy and coplanar waveguide resonator measurements. Two gaps were identified, with clear signatures of d-wave-like nodal structures which persist upon Ni doping, well described by a two-band d-d state with symmetry-imposed nodes. A large London penetration depth anisotropy was revealed, weakly dependent on temperature and fully compatible with the d-d model.

cond-mat.supr-con↗

arXiv2021

Effect of controlled artificial disorder on the magnetic properties of EuFe$_2$(As$_{1-x}$P$_{x }$)$_2$ ferromagnetic superconductor

Static (DC) and dynamic (AC, at 14 MHz and 8 GHz) magnetic susceptibilities of single crystals of a ferromagnetic superconductor, $\textrm{EuFe}_{2}(\textrm{As}_{1-x}\textrm{P}_{x})_{2}$ (x = 0.23), were measured in pristine state and after different doses of 2.5 MeV electron or 3.5 MeV proton irradiation. The superconducting transition temperature, $T_{c}(H)$, shows an extraordinarily large decrease. It starts at $T_{c}(H=0)\approx24\:\textrm{K}$ in the pristine sample for both AC and DC measurements, but moves to almost half of that value after moderate irradiation dose. Our results suggest that in $\textrm{EuFe}_{2}(\textrm{As}_{1-x}\textrm{P}_{x})_{2}$ superconductivity is affected by local-moment ferromagnetism mostly via the spontaneous internal magnetic fields induced by the FM subsystem. Another mechanism is revealed upon irradiation where magnetic defects created in ordered $\text{Eu}^{2+}$ lattice act as efficient pairbreakers leading to a significant $T_{c}$ reduction upon irradiation compared to other 122 compounds. On the other hand, the exchange interactions seem to be weakly screened by the superconducting phase leading to a modest increase of $T_{m}$ (less than 1 K) after the irradiation drives $T_{c}$ to below $T_{m}$. The results suggest that FM and SC phases coexist microscopically in the same volume.

cond-mat.supr-con↗

arXiv2017

Effects of high energy proton irradiation on the superconducting properties of Fe(Se,Te) thin films

In this paper we explore the effects of 3.5 MeV proton irradiation on Fe(Se,Te) thin films grown on CaF2. In particular, we carry out a systematic experimental investigation with different irradiation fluences up to 7.30x10^16 cm^-2 and different proton implantation depths, in order to clarify whether and to what extent the critical current is enhanced or suppressed, what are the effects of irradiation on the critical temperature, the resistivity and the critical magnetic fields, and finally what is the role played by the substrate in this context. We find that the effect of irradiation on superconducting properties is generally small as compared to the case of other iron-based superconductors. Such effect is more evident on the critical current density Jc, while it is minor on the transition temperature Tc, on the normal state resistivity and on the upper critical field Hc2 up to the highest fluences explored in this work. In addition, our analysis shows that when protons implant in the substrate far from the superconducting film, the critical current can be enhanced up to 50% of the pristine value at 7 T and 12 K, while there is no appreciable effect on critical temperature and critical fields together with a slight decrease in resistivity. On the contrary, when the implantation layer is closer to the film-substrate interface, both critical current and temperature show a decrease accompanied by an enhancement of the resistivity and the lattice strain. This result evidences that possible modifications induced by irradiation in the substrate may affect the superconducting properties of the film via lattice strain. The robustness of the Fe(Se,Te) system to irradiation induced damage makes it a promising compound for the fabrication of magnets in high-energy accelerators.

cond-mat.supr-con↗