Journal article
Electron correlation effects in the MAX phase Cr2AlC from first-principles
Journal of applied physics, v 109(6)
15 Mar 2011
Abstract
With the help of first-principles GGA+U calculations, the origin of the deviation between the experimental and theoretical data for Cr2AlC was revealed. The structural, electrical and elastic properties of Cr2AlC were well described by considering the Cr 3d on-site Coulomb energy. The temperature effect on the bulk moduli of Cr2AlC was also studied within the quasiharmonic Debye model. Based on the present work, we propose that the electron correlation effects in Cr-containing MAX phases cannot be ignored. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3562145]
Metrics
Details
- Title
- Electron correlation effects in the MAX phase Cr2AlC from first-principles
- Creators
- Y. L. Du - Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, JapanZ. M. Sun - Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, JapanH. Hashimoto - Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, JapanM. W. Barsoum - Drexel University
- Publication Details
- Journal of applied physics, v 109(6)
- Publisher
- American Institute of Physics
- Number of pages
- 5
- Grant note
- "Qinglan Project" Foundation of Jiangsu Province
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000289149900060
- Scopus ID
- 2-s2.0-79953660887
- Other Identifier
- 991019167908904721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Physics, Applied