Enthalpies of Formation of Transition Metal Diborides: A First Principles Study
AbstractThe enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms. View Full-Text
- Supplementary File 1:
Supplementary (PDF, 1038 KB)
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Colinet, C.; Tedenac, J.-C. Enthalpies of Formation of Transition Metal Diborides: A First Principles Study. Crystals 2015, 5, 562-582.
Colinet C, Tedenac J-C. Enthalpies of Formation of Transition Metal Diborides: A First Principles Study. Crystals. 2015; 5(4):562-582.Chicago/Turabian Style
Colinet, Catherine; Tedenac, Jean-Claude. 2015. "Enthalpies of Formation of Transition Metal Diborides: A First Principles Study." Crystals 5, no. 4: 562-582.