(2024) matscipy : materials science at the atomic scale with Python. Journal of Open Source Software, 9 (93). 5668. doi:10.21105/joss.05668 ISSN 2475-9066.
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Abstract
Behaviour of materials is governed by physical phenomena that occur at an extreme range of length and time scales. Computational modelling requires multiscale approaches. Simulation techniques operating on the atomic scale serve as a foundation for such approaches, providing necessary parameters for upper-scale models. The physical models employed for atomic simulations can vary from electronic structure calculations to empirical force fields. However, construction, manipulation and analysis of atomic systems are independent of the given physical model but dependent on the specific application. matscipy implements such tools for applications in materials science, including fracture, plasticity, tribology and electrochemistry.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering |
| Library of Congress Subject Headings (LCSH): | Materials science, Python (Computer program language), Materials science -- Simulation methods, Atoms |
| Journal or Publication Title: | Journal of Open Source Software |
| Publisher: | The Open Journal |
| ISSN: | 2475-9066 |
| Official Date: | 28 January 2024 |
| Dates: | Date Event 28 January 2024 Published 28 January 2024 Accepted 10 July 2023 Submitted |
| Volume: | 9 |
| Number: | 93 |
| Article Number: | 5668 |
| DOI: | 10.21105/joss.05668 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Open Access (Creative Commons open licence) |
| Date of first compliant deposit: | 30 January 2024 |
| Date of first compliant Open Access: | 31 January 2024 |
| RIOXX Funder/Project Grant: | Project/Grant ID RIOXX Funder Name Funder ID EP/P002188/1 [EPSRC] Engineering and Physical Sciences Research Council EP/R012474/1 [EPSRC] Engineering and Physical Sciences Research Council EP/R043612/1 [EPSRC] Engineering and Physical Sciences Research Council EP/S022848/1 [EPSRC] Engineering and Physical Sciences Research Council |
| URI: | https://wrap.warwick.ac.uk/182992/ |
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