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- W2976589011 abstract "The crystal structure and composition of the zeta phase in the group VB transition metal carbides are not completely understood despite decades of experimental studies. As such, the phase rarely appears on phase diagrams of the group VB transition metal carbides. There is currently renewed interest in this phase, as tantalum carbide composites exhibit high fracture toughness in the presence of this phase. This work extends the initial computational study using density functional theory of the phase stability of the zeta phase in the tantalum carbide system, where the tantalum carbide zeta-phase crystal structure and stability were determined, to the niobium and vanadium carbides. It is shown that the zeta phases in the three systems share the same crystal structure and it is an equilibrium phase at low temperatures. The carbon atom ordering in the three different phases is explored and it is demonstrated that the zeta phase in the tantalum carbides prefers to order carbon atoms differently than in the niobium and vanadium carbide zeta phases. Finally, the properties of this crystal are computed, including elastic constants, electronic densities of states and phonon dispersion curves, to illustrate that this crystal structure is similar to other transition metal carbides." @default.
- W2976589011 created "2019-10-03" @default.
- W2976589011 creator A5063890519 @default.
- W2976589011 creator A5066324821 @default.
- W2976589011 date "2019-09-20" @default.
- W2976589011 modified "2023-10-17" @default.
- W2976589011 title "The crystal structure and phase stability of the zeta phase in the group VB transition metal carbides: a computational investigation" @default.
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- W2976589011 doi "https://doi.org/10.1107/s2052520619011302" @default.
- W2976589011 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32830767" @default.
- W2976589011 hasPublicationYear "2019" @default.
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