arXiv subjects

Xiomara Campilongo

Publications and source records attributed to Xiomara Campilongo.

9 recordsLinked to original sources

arXiv2026

The AFLOW Library of Crystallographic Prototypes: Part 5

The AFLOW library of crystallographic prototypes has been updated to incorporate an additional 344 entries, which now reaches 2,127 prototypes. ICSD and CCDC numbers have been added to the website alongside improvements to the user interface. New tutorials covering the basics of crystallography in the context of materials science have also been added. Lastly, we covered the current known applications of AFLOW prototype labels and materials data across research software.

cond-mat.mtrl-sci↗

arXiv2026

Disorder viscosity correction approach to calculate spinodal temperature and wavelength

Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this work, we propose an approach to predict spinodal behavior by introducing a disorder viscosity correction to bulk free energies computed from finite, small, representative cells. We approximate the energy penalty required to transition into a disordered state to enable the stabilization of locally concave bulk free energy regions - essential for interface formation - while suppressing long-range concentration fluctuations. This approximation circumvents the complexity of full ab initio parameterization of interfacial properties and is well-suited for high-throughput and machine-learning frameworks. Our approach captures the necessary physics underpinning spinodal kinetics, offering a scalable route to predict spinodal regions in compositionally complex and high-entropy materials.

cond-mat.mtrl-sci↗

arXiv2025

Variable-Temperature Plasmonic High-Entropy Carbides

Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be capable of tailoring black-body emission, could be effective if materials with high-temperature and tunable plasmonic-resonance were available. Here, we report a synergy between experimental and theoretical results proving that many high-entropy transition-metal carbides, consisting of four or more metals at equal molar ratio, have plasmonic resonance at room, high (>1000C) and variable temperatures. We also found that these high-entropy carbides can be tuned and show considerable plasmonic thermal cycling stability. This paradigm-shift approach could prove quite advantageous as it facilitates the accelerated rational discovery and manufacturability of optically highly-optimized high-entropy carbides with ad-hoc properties.

cond-mat.mtrl-sci↗

arXiv2025

AFLOW4: heading toward disorder

AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between disordered and ordered material states. AFLOW4 can calculate dielectric functions to understand optical and electronic properties of disordered ceramics. The newly introduced human-readable data export feature ensures the uncomplicated incorporation of AFLOW4 in diverse automated workflows. Features relevant to high-entropy research, like prototype identification, partial occupation method, convex hull calculation, and enthalpy corrections based on local atomic environments, have been improved and exhibit substantial speed-up. Together, these enhancements represent a step forward for AFLOW as a valuable tool for research of high-entropy materials.

cond-mat.mtrl-sci↗

arXiv2025

Soliquidy: a descriptor for atomic geometrical confusion

Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials. As a testbed, we apply Soliquidy to the classification of glass-forming metal alloys. By extending and combining an experimental library of metallic thin-films (glass/no-glass) with the aflow.org computational database (geometrical and energetic information of mixtures) we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation. Such classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions.

cond-mat.mtrl-sci↗

arXiv2024

The AFLOW Library of Crystallographic Prototypes: Part 4

The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent definition of the AFLOW-prototype label and a better explanation of our choice of space group when the experimental data is ambiguous. A method is presented for users to submit new prototypes for the Encyclopedia. We also include a complete index linking to all the prototypes currently in the Library.

cond-mat.mtrl-sci↗

arXiv2023

A priori procedure to establish spinodal decomposition in alloys

Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often requires input parameters coming from costly and time-consuming experimental efforts, hindering rational materials optimization. Here, we present a procedure where such parameters are not derived from experiments. First, we calculate the spinodal temperature by modeling nucleation in the solid solution while approaching the spinode boundary. Then, we compute the spinodal wavelength self-consistently using a few reasonable approximations. Our results show remarkable agreement with experiments and, for NiRh, the calculated yield strength due to spinodal microstructures surpasses even those of Ni-based superalloys. We believe that this procedure will accelerate the exploration of the complex materials experiencing spinodal decomposition, critical for their macroscopic properties.

cond-mat.mtrl-sci↗

arXiv2022

QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials

Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these materials into new devices depends on a variety of thermophysical properties. Among them, thermal expansion is critical to device stability, especially in multi-component systems. Its calculation, however, is quite challenging for materials with substitutional disorder, hindering computational screenings. In this work, we introduce QH-POCC to leverage the local tile-expansion of disorder. This method provides an effective partial partition function to calculate thermomechanical properties of substitutionally disordered compounds in the quasi-harmonic approximation. Two systems, AuCu3 and CdMg3, the latter a candidate for long-period superstructures at low temperature, are used to validate the methodology by comparing the calculated values of the coefficient of thermal expansion and isobaric heat capacity with experiment, demonstrating that QH-POCC is a promising approach to study thermomechanical properties of disordered systems.

cond-mat.mtrl-sci↗

arXiv2022

aflow.org: A Web Ecosystem of Databases, Software and Tools

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the diversity of users' experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow_org, a web ecosystem developed to provide FAIR - compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow_org goes beyond data-access by providing applications to important features of the AFLOW software, assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

cond-mat.mtrl-sci↗