mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials Article Swipe
Haidi Wang
,
Tao Li
,
Xiaofeng Liu
,
Weiduo Zhu
,
Zhao Chen
,
Zhongjun Li
,
Jinlong Yang
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.3390/molecules28114337
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.3390/molecules28114337
Two-dimensional (2D) materials have been a research hot topic in the passed decades due to their unique and fascinating properties. Among them, mechanical properties play an important role in their application. However, there lacks an effective tool for high-throughput calculating, analyzing and visualizing the mechanical properties of 2D materials. In this work, we present the mech2d package, a highly automated toolkit for calculating and analyzing the second-order elastic constants (SOECs) tensor and relevant properties of 2D materials by considering their symmetry. In the mech2d, the SOECs can be fitted by both the strain–energy and stress–strain approaches, where the energy or strain can be calculated by a first-principles engine, such as VASP. As a key feature, the mech2d package can automatically submit and collect the tasks from a local or remote machine with robust fault-tolerant ability, making it suitable for high-throughput calculation. The present code has been validated by several common 2D materials, including graphene, black phosphorene, GeSe2 and so on.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules28114337
- https://www.mdpi.com/1420-3049/28/11/4337/pdf?version=1685009064
- OA Status
- gold
- Cited By
- 12
- References
- 34
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4378469428
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4378469428Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.3390/molecules28114337Digital Object Identifier
- Title
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mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional MaterialsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-05-25Full publication date if available
- Authors
-
Haidi Wang, Tao Li, Xiaofeng Liu, Weiduo Zhu, Zhao Chen, Zhongjun Li, Jinlong YangList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules28114337Publisher landing page
- PDF URL
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https://www.mdpi.com/1420-3049/28/11/4337/pdf?version=1685009064Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
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https://www.mdpi.com/1420-3049/28/11/4337/pdf?version=1685009064Direct OA link when available
- Concepts
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Throughput, Computer science, Phosphorene, Tensor (intrinsic definition), Work (physics), Computational science, Materials science, Graphene, Mechanical engineering, Nanotechnology, Mathematics, Geometry, Engineering, Wireless, TelecommunicationsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
12Total citation count in OpenAlex
- Citations by year (recent)
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2025: 7, 2024: 3, 2023: 2Per-year citation counts (last 5 years)
- References (count)
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34Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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