Journal article
Structural and chemical determination of the new nanolaminated carbide Mo2Ga2C from first principles and materials analysis
Acta materialia, v 99, pp 157-164
2015
Abstract
Following our recent discovery of a new nanolaminated carbide, Mo2Ga2C, we herein present a detailed structural and chemical analysis of this phase based on ab initio calculations, X-ray photoelectron spectroscopy, high resolution scanning transmission electron microscopy, and neutron powder diffraction. Calculations suggest an energetically and dynamically stable structure for C in the octahedral sites between the Mo layers, with Ga bilayers - stacked in a simple hexagonal arrangement - between the Mo2C layers. The predicted elastic properties are below those of the related nanolaminate Mo2GaC. The predicted structure, including lattice parameters and atomic positions, is experimentally confirmed. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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Details
- Title
- Structural and chemical determination of the new nanolaminated carbide Mo2Ga2C from first principles and materials analysis
- Creators
- Chung-Chuan Lai - Linköping UniversityRahele Meshkian - Linköping UniversityMartin Dahlqvist - Linköping UniversityJun Lu - Linköping UniversityLars-Åke Näslund - Linköping UniversityO. Rivin - Physics Department, Nuclear Research Centre-Negev, P.O. Box 9001, Beer-Sheva 84190, IsraelE. N. Caspi - Physics Department, Nuclear Research Centre-Negev, P.O. Box 9001, Beer-Sheva 84190, IsraelO. Ozeri - Reactor Department, Nuclear Research Center-Soreq, Yavne 81800, IsraelLars Hultman - Linköping UniversityPer Eklund - Linköping UniversityMichel Barsoum - Drexel UniversityJohanna Rosén - Linköping University
- Publication Details
- Acta materialia, v 99, pp 157-164
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000362145400017
- Scopus ID
- 2-s2.0-84938904236
- Other Identifier
- 991019168568404721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Metallurgy & Metallurgical Engineering