First-principles study of transition metal carbides - Archive ouverte HAL Access content directly
Journal Articles Materials Research Express Year : 2016

First-principles study of transition metal carbides

Abstract

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.
Fichier principal
Vignette du fichier
Connetable_18106.pdf (2.83 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-01578450 , version 1 (29-08-2017)

Identifiers

Cite

Damien Connétable. First-principles study of transition metal carbides. Materials Research Express, 2016, 3 (12), pp.126502. ⟨10.1088/2053-1591/3/12/126502⟩. ⟨hal-01578450⟩
78 View
632 Download

Altmetric

Share

Gmail Facebook X LinkedIn More