TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties
High-throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to hydrogen storage. However, this approach has not yet been ado...
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| Veröffentlicht in: | Journal of chemical theory and computation 2023-08, Vol.19 (15), p.5231-5241 |
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| container_title | Journal of chemical theory and computation |
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| creator | Losi, Gabriele Chehaimi, Omar Righi, M. Clelia |
| description | High-throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to hydrogen storage. However, this approach has not yet been adopted to systematically study solid–solid interfaces and their tribological properties. To this aim, we developed TribChem, an advanced software program based on the FireWorks platform, which is here presented and released. TribChem is constructed in a modular way, allowing for the separate calculation of bulk, surface, and interface properties. At present, the calculated interfacial properties include adhesion, shear strength, and charge redistribution. Further properties can be easily added due to the general structure of the main workflow. TribChem contains a high-level interface class to store/retrieve results from its own database and connect to public databases. |
| doi_str_mv | 10.1021/acs.jctc.3c00459 |
| format | Article |
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| ispartof | Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5231-5241 |
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| language | eng |
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| source | American Chemical Society Journals |
| subjects | Adhesive strength Condensed Matter, Interfaces, and Materials Fireworks First principles Hydrogen storage Interface classes Interfacial properties Mathematical analysis Mechanical properties Modular construction Quantum mechanics Shear strength Software Tribology Workflow |
| title | TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties |
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