2026-05-13T22:07:04Z https://materialscloud-archive-failover.cineca.it/oai2d

oai:materialscloud.org:286v9-64865 2025-08-07T11:30:41Z community-mcarchive openaire_data

Türk, Hanna Ceriotti, Michele Türk, Hanna Tisi, Davide Ceriotti, Michele 2025-08-07 Lithium thiophosphate (LPS) has demonstrated promising properties for use as a solid electrolyte for the next-generation of lithium ion batteries. However, the high reactivity of LPS with common contaminants such as atmospheric water hinders commercialization of the cells. We employ a machine learning interatomic potential to gain fundamental, atomistic understanding on the mechanical, chemical and electronic properties of an LPS surface. Our focus lies first on the identification of relevant surface complexions formed by surface reconstructions, which differ greatly in properties from the bulk and define the form of the reactive sites. Then, we reveal the complex reactivity of the LPS surface with water and identify the surface moieties that play a relevant role in the material’s degradation. Thus, we uncover the impact of dynamical changes of the surfaces and their electronic structure on the material’s reactivity. This dataset includes all files necessary to reproduce the data reported in <a href="https://doi.org/10.1103/5hf9-hlj6">Reconstructions and dynamics of 𝛽 -lithium thiophosphate surfaces</a>. This includes the MLIP model and dataset, generated surface structures with certain Miller indices, Wulff constructions, as well the input and result files of LAMMPS and DFT calculations. application/zip text/plain https://doi.org/10.24435/materialscloud:9m-4v oai:materialscloud.org:286v9-64865 mcid:2025.125 eng Materials Cloud https://doi.org/10.1103/5hf9-hlj6 https://doi.org/10.48550/arXiv.2504.11553 https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:qt-bs info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode molecular dynamics machine learning machine learning interatomic potentials surface complexion SmoothSOAP solid electrolyte LPS MARVEL/P2 MARVEL Deutsche Forschungsgemeinschaft Reconstructions and dynamics of 𝛽 -lithium thiophosphate surfaces info:eu-repo/semantics/other

oai:materialscloud.org:47c9s-pef15 2025-07-29T08:45:18Z community-mcarchive

Escobedo Morales, Alejandro Escobedo Morales, Alejandro Pedraza Chan, María Sebastiana Ruiz López, Irving Israel 2025-07-29 GapExtractor v2.0© is a free software designed to determine the band gap energy of non-translucent samples by analyzing their diffuse reflectance spectra. The analysis is based on the Tauc-method and the Kubelka and Munk formalism. The algorithm is coded in the Python 3.11.5 programming language. By coping, running or distributing this software, you indicate your acceptance of the license terms. Steps to reproduce: Unzip GapExtractor v2.0 file; run gapextractor_v2.0.py; check the required phyton libraries; install if necessary. application/zip https://doi.org/10.24435/materialscloud:ns-hn oai:materialscloud.org:47c9s-pef15 mcid:2025.114 eng Materials Cloud https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:mc-35 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode band gap energy diffuse reflectance spectroscopy Tauc method polyphasic samples GapExtractor v2.0 info:eu-repo/semantics/other

oai:materialscloud.org:1064 2021-10-28T10:34:30Z community-mcarchive openaire_data

Zhou, Xiao Zhou, Xiao Curtin, W.A. 2021-10-28 Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy Alloy (HEA) CoCrFeMnNi absorbs more H than 304 Stainless Steel but is less prone to embrittlement while the HEA CoCrFeNi is not embrittled under comparable conditions. As a first step toward understanding H embrittlement, here a comprehensive first-principles study of H absorption, surface, and fracture energies in the presence of H is presented for 304 Stainless Steel, 316 Stainless Steel, CoCrFeNi, and CoCrFeMnNi. A collinear paramagnetic model of the magnetic state is used, which is likely more realistic than previous proposed magnetic states. All alloys have a statistical distribution of H absorption sites. Hence, at low concentrations, H is effectively trapped in the lattice making it more difficult for H to segregate to defects or interfaces. Agreement with experimental H solubilities across a range of chemical potentials can be achieved with minor fitting of the average H absorption energy. The (111) surface energies for 0, 50, and 100% H surface coverage are very similar across all alloys. The fracture energies for two representative thermodynamic conditions are then determined. SS304 and CoCrFeNi are found to have the lowest fracture energies, but experiments suggest rather different embrittlement tendencies. These results indicate that differences in H embrittlement across these austenitic alloys are not due solely to differences in H absorption or H-reduced fracture energy, thus requiring more sophisticated concepts than those recently found successful for fcc Ni. application/zip text/markdown text/plain https://doi.org/10.24435/materialscloud:sw-20 oai:materialscloud.org:1064 mcid:2021.172 eng Materials Cloud https://doi.org/10.1016/j.actamat.2020.09.070 https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:sa-jy info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Hydrogen embrittlement complex alloys H absorption surface energy SNSF First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys info:eu-repo/semantics/other

oai:materialscloud.org:1328 2022-04-27T17:40:57Z community-mcarchive openaire_data

Alamdari, Sarah Pfaendtner, Jim Alamdari, Sarah Pfaendtner, Jim 2022-04-27 One proposed mechanism of implant fouling is attributed to the nonspecific adsorption of non-collagenous bone matrix proteins (NCPs) onto a newly implanted interface. With the goal of capturing the fundamental mechanistic and thermodynamic forces that govern changes in these NCP recognition domains as a function of γ-carboxyglutamic acid (Gla) post-translational modification and surface chemistry, we probe the adsorption process of the most commonly occurring NCP, osteocalcin, onto a mineral and metal oxide surface. Here, we apply two enhanced sampling methods to independently probe the effects of post-translational modification and peptide structure on adsorption. First, well-tempered metadynamics was used to capture the binding of acetyl and N-methylamide capped glutamic acid and Gla single amino acids onto crystalline hydroxyapatite and titania model surfaces at physiological pH. Following this, parallel tempering metadynamics in the well-tempered ensemble (PTMetaD-WTE) was used to study adsorption of the α-1 domain of osteocalcin onto hydroxyapatite and titania. Simulations were performed for the α-1 domain of osteocalcin in both its fully decarboxylated (dOC) and fully carboxylated (OC) form. Our simulations find that increased charge density due to carboxylation results in increased interactions at the interface, and stronger adsorption of the single amino acids to both surfaces. Interestingly, the role of Gla in promoting compact and helical structure in the α-1 domain resulted in disparate binding modes at the two surfaces, which is attributed to differences in interfacial water behavior. Overall, this work provides a benchmark for understanding the mechanisms that drive adsorption of Gla-containing mineralizing proteins onto different surface chemistries. This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble (PT-MetaD-WTE) simulations in PLUMED using GROMACS 2018.3. application/octet-stream application/zip text/markdown https://doi.org/10.24435/materialscloud:ad-z1 oai:materialscloud.org:1328 mcid:2022.57 eng Materials Cloud https://doi.org/10.1039/C9ME00158A https://doi.org/10.1039/C9ME00158A https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:4g-mx info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode biomineralization molecular dynamics metadynamics biomimetics Impact of glutamate carboxylation in the adsorption of the alpha-1 domain of osteocalcin to hydroxyapatite and titania info:eu-repo/semantics/other

oai:materialscloud.org:436 2020-06-22T19:27:41Z community-mcarchive openaire_data

Alamdari, Sarah Pfaendtner, Jim Alamdari, Sarah Pfaendtner, Jim 2020-06-22 This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble (PT-MetaD-WTE) simulations in PLUMED using GROMACS 2018.3. application/zip application/octet-stream text/markdown https://doi.org/10.24435/materialscloud:3t-b1 oai:materialscloud.org:436 mcid:2020.65 eng Materials Cloud https://doi.org/10.1039/C9ME00158A https://doi.org/10.1039/C9ME00158A https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:4g-mx info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode biomineralization molecular dynamics metadynamics biomimetics Impact of glutamate carboxylation in the adsorption of the alpha-1 domain of osteocalcin to hydroxyapatite and titania info:eu-repo/semantics/other

oai:materialscloud.org:zxjdj-xme02 2025-11-18T14:10:51Z community-mcarchive openaire_data

Zio, Teresa Dirindin, Marco Sala, Alessandro Peressi, Maria Zio, Teresa Dirindin, Marco Di Giorgio, Cinzia Thaler, Marco Achatz, Benjamin Cepek, Cinzia Cojocariu, Iulia Jugovac, Matteo Menteş, Tevfik Locatelli, Andrea Patera, L. Laerte Sala, Alessandro Comelli, Giovanni Peressi, Maria Africh, Cristina 2025-09-23 Diboron trioxide (B2O3) represents an unusual case among polymorphic oxides, for its vitrified state features superstructural units – planar boroxol groups – that are never observed in its three-dimensional crystalline polymorphs. Crystalline polymorphs that incorporate boroxol groups have only been predicted theoretically, although their formation is crucial to rationalize the ability of B2O3 to vitrify. Here we present the synthesis of a two-dimensional crystalline B2O3 polymorph constituted by boroxol groups arranged in an atomically thin honeycomb lattice. By combining surface science experimental techniques with ab initio calculations, we characterize the structural and electronic properties of this B2O3 polymorph down to the atomic level. This discovery enlarges the family of two-dimensional materials and enables the atomic tracking of individual structural units in trioxides. application/zip application/zip text/markdown text/plain https://doi.org/10.24435/materialscloud:e1-bf oai:materialscloud.org:zxjdj-xme02 mcid:2025.144 eng Materials Cloud https://doi.org/10.1126/science.adv2582 https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:1j-w6 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode 2D materials B2O3 boroxol groups Two-dimensional diboron trioxide crystal composed by boroxol groups info:eu-repo/semantics/other

oai:materialscloud.org:6vp52-fzp61 2025-07-31T13:07:34Z community-mcarchive openaire_data

Zio, Teresa Dirindin, Marco Sala, Alessandro Peressi, Maria Zio, Teresa Dirindin, Marco Di Giorgio, Cinzia Thaler, Marco Achatz, Benjamin Cepek, Cinzia Cojocariu, Iulia Jugovac, Matteo Menteş, Tevfik Locatelli, Andrea Patera, L. Laerte Sala, Alessandro Comelli, Giovanni Peressi, Maria Africh, Cristina 2025-07-31 Diboron trioxide (B2O3) represents an unusual case among polymorphic oxides, for its vitrified state features superstructural units – planar boroxol groups – that are never observed in its three-dimensional crystalline polymorphs. Crystalline polymorphs that incorporate boroxol groups have only been predicted theoretically, although their formation is crucial to rationalize the ability of B2O3 to vitrify. Here we present the synthesis of a two-dimensional crystalline B2O3 polymorph constituted by boroxol groups arranged in an atomically thin honeycomb lattice. By combining surface science experimental techniques with ab initio calculations, we characterize the structural and electronic properties of this B2O3 polymorph down to the atomic level. This discovery enlarges the family of two-dimensional materials and enables the atomic tracking of individual structural units in trioxides. text/markdown application/zip text/plain https://doi.org/10.24435/materialscloud:r0-01 oai:materialscloud.org:6vp52-fzp61 mcid:2025.119 eng Materials Cloud https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:1j-w6 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode 2D materials B2O3 boroxol groups Two-dimensional diboron trioxide crystal composed by boroxol groups info:eu-repo/semantics/other

oai:materialscloud.org:1906 2023-09-19T11:11:36Z community-mcarchive openaire_data

Lustemberg, Pablo G. Koller, Volkmar Lustemberg, Pablo G. Spriewald-Luciano, Alexander Gericke, Sabrina M. Larsson, Alfred Sack, Christian Preobrajenski, Alexei Lundgren, Edvin Ganduglia-Pirovano, M. Veronica Over, Herbert 2023-09-19 The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from omnipresent HCl waste produced in various industrial processes. In previous density functional theory (DFT) model calculations by Amrute et al. [J. Catal. 2012, 286, 287–297.], it was proposed that the most critical reaction step in this process is the displacement of tightly bound chlorine at a vacant oxygen position on the CeO2(111) surface (Clvac) toward a less strongly bound cerium on-top (Cltop) position. This step is highly endothermic by more than 2 eV. On the basis of a dedicated model study, namely the re-oxidation of a chlorinated single crystalline Clvac-CeO2−x(111)-(√3 × √3)R30° surface structure, we provide in-situ synchrotron-based spectroscopic data (high-resolution core level spectroscopy (HRCLS) and X-ray adsorption near edge structure (XANES)) for this oxygen-induced de-chlorination process. Combined with theoretical evidence from DFT calculations, the Clvac → Cltop displacement reaction is predicted to be induced by an adsorbed peroxo species (O22-), making the displacement step concerted and exothermic by only 0.6 eV with an activation barrier of only 1.04 eV. The peroxo species is shown to be important for the re-oxidation of Clvac-CeO2−x(111) and is considered essential for understanding the function of ceria in oxidation catalysis. application/zip application/zip application/zip application/zip application/zip application/zip application/zip application/zip application/zip text/markdown text/plain https://doi.org/10.24435/materialscloud:dq-1c oai:materialscloud.org:1906 mcid:2023.143 eng Materials Cloud https://doi.org/10.1021/acscatal.3c03222 https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:br-33 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Deacon process reduced ceria peroxo surface species displacement of strongly adsorbed chlorine oxygen-induced de-chlorination process Critical step in the HCl oxidation reaction over single-crystalline CeO2−x(111): Peroxo-induced site change of strongly adsorbed surface chlorine info:eu-repo/semantics/other

oai:materialscloud.org:1843 2023-07-28T09:20:52Z community-mcarchive openaire_data

Fiorentino, Alfredo Pegolo, Paolo Baroni, Stefano Fiorentino, Alfredo Pegolo, Paolo Baroni, Stefano 2023-07-28 In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation, bridges this model for glasses with the traditional Boltzmann kinetic approach for crystals. The computational effort required by these methods usually scales as the cube of the number of atoms, thus severely limiting the size range of computationally affordable glass models. Leveraging hydrodynamic arguments, we show how this issue can be overcome through a simple formula to extrapolate a reliable estimate of the bulk thermal conductivity of glasses from finite models of moderate size. We showcase our findings for realistic models of paradigmatic glassy materials. This repository contains example inputs to compute the hydrodynamic extrapolation of the thermal conductivity of glasses. Explicit examples are for amorphous silicon. Optimized atomic configurations are provided also for amorphous silica and silicon carbide. text/markdown application/zip text/plain https://doi.org/10.24435/materialscloud:k2-0n oai:materialscloud.org:1843 mcid:2023.120 eng Materials Cloud https://doi.org/10.1038/s41524-023-01116-2 https://doi.org/10.48550/arXiv.2303.07010 https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:kd-f4 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MaX thermal transport glasses amorphous solids size effects Hydrodynamic finite-size scaling of the thermal conductivity in glasses info:eu-repo/semantics/other

oai:materialscloud.org:2087 2024-03-03T23:33:33Z community-mcarchive openaire_data

Hu, Yong Han, Xinloong Shi, Ming Hu, Yong Ma, Junzhang Li, Yinxiang Jiang, Yuxiao Gawryluk, Dariusz Jakub Hu, Tianchen Teyssier, Jérémie Multian, Volodymyr Yin, Zhouyi Xu, Shuxiang Shin, Soohyeon Plokhikh, Igor Han, Xinloong Plumb, Nicholas C. Liu, Yang Yin, Jia-Xin Guguchia, Zurab Zhao, Yue Schnyder, Andreas P. Wu, Xianxin Pomjakushina, Ekaterina Hasan, M. Zahid Wang, Nanlin Shi, Ming 2024-03-03 Charge density wave (CDW) orders in vanadium-based kagome metals have recently received tremendous attention, yet their origin remains a topic of debate. The discovery of ScV₆Sn₆, a bilayer kagome metal featuring an intriguing √3 x √3 x 3 CDW order, offers a novel platform to explore the underlying mechanism behind the unconventional CDW. Here, we combine high-resolution angle-resolved photoemission spectroscopy, Raman scattering and density functional theory to investigate the electronic structure and phonon modes of ScV₆Sn₆. We identify topologically nontrivial surface states and multiple van Hove singularities (VHSs) in the vicinity of the Fermi level, with one VHS aligning with the in-plane component of the CDW vector near the K ̅ point. Additionally, Raman measurements indicate a strong electron-phonon coupling, as evidenced by a two-phonon mode and new emergent modes. Our findings highlight the fundamental role of lattice degrees of freedom in promoting the CDW in ScV₆Sn₆. text/markdown application/vnd.openxmlformats-officedocument.spreadsheetml.sheet application/zip application/vnd.openxmlformats-officedocument.spreadsheetml.sheet https://doi.org/10.24435/materialscloud:tw-tw oai:materialscloud.org:2087 mcid:2024.42 eng Materials Cloud https://doi.org/10.1038/s41467-024-45859-y https://materialscloud-archive-failover.cineca.it/communities/mcarchive https://doi.org/10.24435/materialscloud:mz-ng info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Kagome metal ScV6Sn6 ARPES, Raman, STM, DFT NCCR MARVEL Phonon promoted charge density wave in topological kagome metal ScV₆Sn₆ info:eu-repo/semantics/other .eJytzE1vgjAcgPHv8j8bYyuyQeJhZLaGQ7Po6AsXU1sEQgcOdDYav7smuy878Jye0-8GQ1FYiGfTEL--YBREAZpjvAjxBI66LCB-TnPRfTlAfIOv4qStPumPvjjUHmLodL2zBu4TGEzfObernxgQ6s4Ke5RTflA4OlvKA0siZIVr3luCcpkuOK3cvsmdpaxLNuq6Ff6qP9OQIZIaUTkrq7Wcd4iRJHn7bZV9l2Kz4q2RyXYvWWayCKsZ-hGtZXx99Ln_r2NGcrKRHDWS0_ztXJZLuD8Ati-h8Q.agT2CA.kGosuhNaQW-ix-b3i4LQDD-Y29k