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First-principles study of transition metal carbides

Connétable, Damien First-principles study of transition metal carbides. (2016) Materials Research Express, 3 (12). 126502_1-126502_13. ISSN 2053-1591

(Document in English)

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Official URL: http://dx.doi.org/10.1088/2053-1591/3/12/126502


This study investigates the physical properties of transition metal carbides compounds associated with the Nb–C, Ti–C,Mo–CandW–Calloys systems using first-principles calculations. The ground-state properties (lattice parameters, cohesive energies and magnetism) were analyzed and compared to the experimental and theoretical literature. The simulations are in excellent agreement with experimental findings concerning atomic positions and structures. Elastic properties, computed using a finitedifferences approach, are then discussed in detail. To complete the work, their lattice dynamics properties (phonon spectra) were investigated. These results serve to establish that some structures, which are mechanically stable, are dynamically unstable.

Item Type:Article
Additional Information:Thanks to IOP Publishing editor. The original PDF of the article can be found at http://iopscience.iop.org/article/10.1088/2053-1591/3/12/126502/meta;jsessionid=AF88273E8086C7919AD891BB1800967E.c1.iopscience.cld.iop.org
HAL Id:hal-01578450
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:29 Aug 2017 09:26

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