TY - GEN A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Correction: Atomate2: Modular workflows for materials science N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J. PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297 DO - https://doi.org/10.1039/d5dd90036k SN - 2635-098X SP - 1 EP - 2 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction N2 - We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - 3D Fourier Transform KW - High resolution KW - XRD KW - SAXS KW - PDF KW - Total scattering KW - X-ray scattering KW - Metal organic framework KW - Electron density map KW - FFT PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067 DO - https://doi.org/10.48550/arXiv.2303.13435 VL - Cornell University SP - 1 EP - 12 PB - Ithaca, NY AN - OPUS4-57206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction" N2 - Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - Scattering KW - MOUSE KW - Nanomaterials KW - XRD KW - SAXS KW - PDF KW - Total scattering KW - 3D Fourier transform KW - High resolution KW - FFT PY - 2023 DO - https://doi.org/10.5281/zenodo.7764044 PB - Zenodo CY - Geneva AN - OPUS4-57207 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bustamante, Joana A1 - Ghata, Anupama A1 - Naik, Aakash A. A1 - Ertural, Christina A1 - Ueltzen, Katharina A1 - Zeier, Wolfgang G. A1 - George, Janine T1 - Thermal transport in Ag8T S6(T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study N2 - Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded Ag+ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of Ag8SnS6, Ag8GeS6, and Ag8SiS6. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually. KW - Thermal Conductivity KW - Ionic Conductivity KW - Machine Learning KW - Materials Design KW - Microstructure KW - Bonding Analysis KW - Anharmonicity PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657076 DO - https://doi.org/10.1039/D5TA08709K SN - 2050-7488 SP - 1 EP - 13 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65707 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -