Journal article
Nanoindentation of monolayer Tin+1CnTx MXenes via atomistic simulations: The role of composition and defects on strength
Computational materials science, v 157, pp 168-174
01 Feb 2019
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
[Display omitted]
Since their discovery in 2011, interest in MXenes, two-dimensional transition metal carbides and/or nitrides, has greatly expanded due to their promising functional properties and facile synthesis methods, and their development for emerging technologies is propitiously progressing. Despite promising advancements, there still remains a lack of understanding with regards to their fundamental mechanical properties. Here, nanoindentation of the Tin+1CnTx MXenes was studied via atomistic simulations utilizing a parametrization of the ReaxFF interatomic potential, to understand the influence of point defects. From force-displacement curves, the Young’s moduli of pristine Ti3C2O2 and Ti2CO2 were calculated to be 466 GPa and 983 GPa, respectively. The influence of both titanium and carbon vacancies (VTi and VC) on Ti3C2O2 were also quantified using simulated nanoindentation of a set of samples containing both 1% VTi and 10% VC, resulting in a reduction of the calculated Young’s modulus to 386 ± 31 GPa. Of particular importance, is that these results mirror recent experimental findings indicating the fundamental role of defects in the mechanical behavior of MXenes. The calculated modulus in this work for the defect-containing Ti3C2O2 surpasses that of graphene oxide, establishing it as a new benchmark in strength for solution-processed, 2D materials. Results here also indicate improvements can be made in current MXene processing methods to better approach the theoretical strength of pristine 2D materials.
Metrics
Details
- Title
- Nanoindentation of monolayer Tin+1CnTx MXenes via atomistic simulations: The role of composition and defects on strength
- Creators
- Gabriel Plummer - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, USABabak Anasori - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, USAYury Gogotsi - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, USAGarritt J Tucker - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, USA
- Publication Details
- Computational materials science, v 157, pp 168-174
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000450616700020
- Scopus ID
- 2-s2.0-85056147924
- Other Identifier
- 991014970143804721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary