TY - JOUR A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials N2 - An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning of material properties. Such chemical bonding information can be computed using the LOBSTER software package, which post-processes modern density functional theory data by projecting the plane wave-based wave functions onto an atomic orbital basis. With the help of a fully automatic workflow, the VASP and LOBSTER software packages are used to generate the data. We then perform bonding analyses on 1520 compounds (insulators and semiconductors) and provide the results as a database. The projected densities of states and bonding indicators are benchmarked on standard density-functional theory computations and available heuristics, respectively. Lastly, we illustrate the predictive power of bonding descriptors by constructing a machine learning model for phononic properties, which shows an increase in prediction accuracies by 27% (mean absolute errors) compared to a benchmark model differing only by not relying on any quantum-chemical bonding features. KW - Bonding Analysis KW - DFT KW - High-throughput KW - Database KW - Phonons KW - Machine Learning PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-582892 DO - https://doi.org/10.1038/s41597-023-02477-5 VL - 10 IS - 1 SP - 1 EP - 18 AN - OPUS4-58289 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Robens-Radermacher, Annika A1 - Kujath, Cezary A1 - Bos, Freek A1 - Mechtcherine, Viktor A1 - Unger, Jörg F. T1 - Mechanical properties of 3D printed concrete: a RILEM TC 304-ADC interlaboratory study-Design and implementation of a database system for querying, sharing, and analyzing experimental data N2 - Interlaboratory studies are essential for implementing standardized test methods for new innovative materials or technologies such as 3D concrete printing, certifying reference materials, and validating methods. They provide the basis for recommendations and design standards. Typically, the collected data are used only for one study and are published in paper form, without open access to the raw data files. However, preserving the collected data and analysis procedures in a shareable and reusable way leads to advantages for further usage. New data with the same structure can be added or the data can be analyzed by a new analysis procedure generating new knowledge. Additionally, resources are saved by avoiding the repetition of the same measurements. In line with the recent digitalization trend in material science and engineering, a database for the interlaboratory study on mechanical properties of 3D printed concrete conducted in RILEM Technical Committee 304-ADC is established. The challenges and experiences from defining the data structure, uploading the data, and using the database for evaluations are discussed. The openBIS software is used to create and fill the database, while an export method to an SQLite format is developed and discussed to generate a shareable and reusable database. With the exported database, querying the data is possible independently of a particular data management system. Additionally, examples of data processing with reusable workflows automating the analysis procedure are demonstrated. KW - Data management KW - Interlaboratory study KW - 3D concrete printing KW - Database KW - Reusability PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-634627 DO - https://doi.org/10.1617/s11527-025-02650-9 SN - 1871-6873 VL - 58 IS - 184 SP - 1 EP - 37 PB - Springer Nature AN - OPUS4-63462 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Skopp, André A1 - Klaffke, Dieter T1 - Friction and Wear Behaviour of Hard Coatings in Vibrating Contacts N2 - The friction and wear behaviour of thin hard coatings, such as TiN and the promising class of C-based coatings (a-C, a-C:H, and diamond for example), are compared under oscillating and reciprocating sliding conditions. The typical effects of test parameters, such as stroke, frequency, normal force, relative humidity and test duration, are described as a basis for the proper selection of test conditions or, conversely, for the selection of suitable coatings for particular practical applications. Friction and wear data from over 1000 vibrating tests using thin hard coatings against 100Cr6 and against Al2O3 have been compiled in a database. This allows easy manipulation and comparison of test results. Using selection criteria and filter procedures (e. g., lifetime of coatings, friction limits, and critical wear rate), suitable coating systems for different test conditions can be chosen from the database. The effects of test parameters on friction and wear behaviour and changes have anyway to be known for meaningful tribotesting, as well as for the selection of coatings. KW - Tribotesting KW - Vibrating contacts KW - Friction KW - Wear KW - Running in KW - Hard coatings KW - TiN KW - Diamond-like carbon KW - DLC KW - Diamond KW - Operational parameters KW - Relative humidity KW - Surface analysis KW - Database PY - 1999 DO - https://doi.org/10.1002/tt.3020060206 SN - 1354-4063 SN - 1557-685X VL - 6-2 SP - 171 EP - 192 PB - Coppin CY - Deal AN - OPUS4-839 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Steiger, Thomas A1 - Pradel, Rita T1 - COMAR: the international database for certified reference materials - an overview N2 - COMAR is an international database for certified reference materials. This paper describes the history, structure, content, maintenance and present situation of the database. KW - COMAR KW - Database KW - Reference materials (RMs) KW - Certified reference materials (CRMs) PY - 2015 DO - https://doi.org/10.1007/s00769-014-1079-y SN - 0949-1775 SN - 1432-0517 VL - 20 IS - 1 SP - 47 EP - 52 PB - Springer CY - Berlin AN - OPUS4-32554 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Steiger, Thomas A1 - Pradel, Rita T1 - Update on COMAR: the Internet database for certified reference materials N2 - This paper describes the COMAR database for certified reference materials (CRMs). The Web-based version of COMAR is freely accessible via the Internet. COMAR was established to assist laboratories in finding the CRMs needed. The database is maintained in a collaboration of the world’s major CRM producers. The planned changes in the database as agreed at the last COMAR council meeting in Prague in May 2006 are indicated. KW - COMAR KW - Database KW - Reference materials KW - Certified reference materials PY - 2007 SN - 0949-1775 SN - 1432-0517 VL - 12 IS - 5 SP - 265 EP - 268 PB - Springer CY - Berlin AN - OPUS4-14821 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Steiger, Thomas A1 - Pradel, Rita A1 - Bremser, Wolfram A1 - Anchutina, E. A. T1 - COMAR - The international database for certified reference materials N2 - COMAR is the international database for certified reference niaterials. The article presents historical facts, the stnictutre, contents and niaintenance of the database, including the contribution of the data on certifed reference niaterials of Russian producers. KW - COMAR KW - CRM KW - RM KW - Database KW - Certified reference materials PY - 2014 SN - 2077-1177 IS - 1 SP - 71 EP - 80 AN - OPUS4-30943 LA - rus AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -