TY - JOUR A1 - George, Janine A1 - Petretto, G. A1 - Naik, Aakash Ashok A1 - Esters, M. A1 - Jackson, A. J. A1 - Nelson, R. A1 - Dronskowski, R. A1 - Rignanese, G.-M. A1 - Hautier, G. T1 - Automated bonding analysis with crystal orbital Hamilton populuations JF - ChemPlusChem N2 - Automated bonding analysis software has been developed based on Crystal Orbital Hamilton Populations to facilitate high-throughput bonding analysis and machine-learning of bonding features. This work presents the software and discusses its applications to simple and complex materials such as GaN, NaCl, the oxynitrides XTaO2N (X=Ca, Ba, Sr) and Yb14Mn1Sb11. KW - Chemical bonds KW - Automation KW - High-throughput PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-551641 DO - https://doi.org/10.1002/cplu.202200123 SN - 2192-6506 SP - 1 EP - 11 PB - Wiley-VCH CY - Weinheim AN - OPUS4-55164 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Petretto, G. A1 - Naik, Aakash Ashok A1 - Esters, M. A1 - Jackson, A. J. A1 - Nelson, R. A1 - Dronskowski, R. A1 - Rignanese, G.-M. A1 - Hautier, G. T1 - Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy) N2 - This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6320074 UR - https://doi.org/10.5281/zenodo.6415169 UR - https://doi.org/10.5281/zenodo.6415336 UR - https://doi.org/10.5281/zenodo.6581118 DO - https://doi.org/10.5281/zenodo.6320073 PB - Zenodo CY - Geneva AN - OPUS4-55174 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernges, T. A1 - Hanus, R. A1 - Wankmiller, B. A1 - Imasato, K. A1 - Lin, S. A1 - Ghidiu, M. A1 - Gerlitz, M. A1 - Peterlechner, M. A1 - Graham, S. A1 - Hautier, G. A1 - Pei, Y. A1 - Hansen, M. R. A1 - Wilde, G. A1 - Snyder, G. J. A1 - George, Janine A1 - Agne, M T. A1 - Zeier, W. G. T1 - Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity JF - Advanced Energy Materials N2 - Next-generation thermal management requires the development of low lattice thermal conductivity materials, as observed in ionic conductors. For example, thermoelectric efficiency is increased when thermal conductivity is decreased. Detrimentally, high ionic conductivity leads to thermoelectric device degradation. Battery safety and design also require an understanding of thermal transport in ionic conductors. Ion mobility, structural complexity, and anharmonicity have been used to explain the thermal transport properties of ionic conductors. However, thermal and ionic transport are rarely discussed in direct comparison. Herein, the ionic conductivity of Ag+ argyrodites is found to change by orders of magnitude without altering the thermal conductivity. Thermal conductivity measurements and two-channel lattice dynamics modeling reveal that the majority of Ag+ vibrations have a non-propagating diffuson-like character, similar to amorphous materials. It is found that high ionic mobility is not a requirement for diffuson-mediated transport. Instead, the same bonding and structural traits that can lead to fast ionic conduction also lead to diffuson-mediated transport. Bridging the fields of solid-state ionics and thermal transport, it is proposed that a vibrational perspective can lead to new design strategies for functional ionic conducting materials. As a first step, the authors relate the so-called Meyer-Neldel behavior in ionic conductors to phonon occupations. KW - Diffusons KW - DFT KW - Phonons KW - Thermoelectrics PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-547140 DO - https://doi.org/10.1002/aenm.202200717 SN - 1614-6832 VL - 12 IS - 22 SP - 1 EP - 13 PB - Wiley VHC-Verlag AN - OPUS4-54714 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - George, Janine A1 - Petretto, G. A1 - Naik, Aakash Ashok A1 - Esters, M. A1 - Jackson, A. J. A1 - Nelson, R. A1 - Dronskowski, R. A1 - Rignanese, G.-M. A1 - Hautier, G. T1 - Cover profile for the article "Automated bonding analysis with crystal orbital Hamilton populuations" JF - ChemPlusChem N2 - Invited for this month’s cover are researchers from Bundesanstalt für Materialforschung und -prüfung (Federal Institute for Materials Research and Testing) in Germany, Friedrich Schiller University Jena, Université catholique de Louvain, University of Oregon, Science & Technology Facilities Council, RWTH Aachen University, Hoffmann Institute of Advanced Materials, and Dartmouth College. The cover picture shows a workflow for automatic bonding analysis with Python tools (green python). The bonding analysis itself is performed with the program LOBSTER (red lobster). The starting point is a crystal structure, and the results are automatic assessments of the bonding situation based on Crystal Orbital Hamilton Populations (COHP), including automatic plots and text outputs. Coordination environments and charges are also assessed. More information can be found in the Research Article by J. George, G. Hautier, and co-workers. KW - Automation KW - Chemical bonds KW - High-throughput PY - 2022 DO - https://doi.org/10.1002/cplu.202200246 SN - 2192-6506 SP - 1 EP - 2 PB - Wiley-VCH CY - Weinheim AN - OPUS4-55557 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tumanova, N. A1 - Tumanov, N. A1 - Robeyns, K. A1 - Fischer, Franziska A1 - Fusaro, L. A1 - Morelle, F. A1 - Ban, V. A1 - Hautier, G. A1 - Filinchuk, Y. A1 - Wouters, J. A1 - Leyssens, T. A1 - Emmerling, Franziska T1 - Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals JF - Crystal Growth & Design N2 - Proline has been widely used for various cocrystallization applications, including pharmaceutical cocrystals. Combining enantiopure and racemic flurbiprofen and proline, we discovered 18 new crystal structures. Liquid-assisted grinding proved highly efficient to explore all the variety of crystal forms. A unique combination of stateof-the-art characterization techniques, comprising variable temperature in situ X-ray diffraction and in situ ball-milling, along with other physicochemical methods and density functional theory calculations, was indispensable for identifying all the phases. Analyzing the results of in situ ball-milling, we established a stepwise mechanism for the formation of several 1:1 cocrystals via an intermediate 2:1 phase. The nature of the solvent in liquidassisted grinding was found to significantly affect the reaction rate and, in some cases, the reaction pathway. KW - Mechanochemistry KW - Polymorphs KW - In situ PY - 2018 UR - https://pubs.acs.org/doi/abs/10.1021/acs.cgd.7b01436 DO - https://doi.org/10.1021/acs.cgd.7b01436 VL - 18 IS - 2 SP - 954 EP - 961 PB - American Chemical Society AN - OPUS4-44365 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -