Journal article
First principles study of two-dimensional early transition metal carbides
MRS communications, v 2(4)
Dec 2012
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Recently, we reported on the facile synthesis of a number of two-dimensional early transition metal carbides and nitrides, derived from the MAX phases, that we labeled MXenes. Herein, we report on the electronic and elastic properties—investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory—of the following two-dimensional transition metal carbides: Ti2C, Ti3C2, Ti4C3, V2C, Cr2C, Zr2C, Hf2C, and Ta2C, Ta3C2, and Ta4C3. Similar to the MAX phases, the MXenes are found to be metallic and possess high elastic moduli when stretched along the basal planes.
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Details
- Title
- First principles study of two-dimensional early transition metal carbides
- Creators
- Murat Kurtoglu - Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; and Gurallar ArtCraft Inc., Kutahya, TurkeyMichael Naguib - Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104; and A.J. Drexel Nanotechnology Institute, Drexel University, Philadelphia, Pennsylvania 19104Yury Gogotsi - Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104; and A.J. Drexel Nanotechnology Institute, Drexel University, Philadelphia, Pennsylvania 19104Michel W Barsoum - Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104
- Publication Details
- MRS communications, v 2(4)
- Publisher
- Cambridge University Press; Cambridge, UK
- Number of pages
- 5
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000314592400003
- Scopus ID
- 2-s2.0-85011458741
- Other Identifier
- 991014878024804721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary