Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: An ab initio density functional theory study
Janisch R, Elsässer C (2008)
Publication Type: Journal article
Publication year: 2008
Journal
Book Volume: 77
Article Number: 094118
Journal Issue: 9
DOI: 10.1103/PhysRevB.77.094118
Abstract
Atomic-scale stages of the growth of an interfacial precipitate film of tetragonal molybdenum carbide at a Σ5 (310) [001] symmetrical tilt grain boundary in body-centered cubic molybdenum were investigated by means of atomistic supercell calculations on the basis of ab initio density functional theory. The structural development of the precipitate with increasing carbon concentration is analyzed qualitatively and quantitatively. The structurally optimized atomistic model for the fully developed precipitate is compared to experimental high-resolution images from transmission electron microscopy. Characteristic interface energies are calculated to evaluate the influence of the precipitate on the mechanical stability of the material. Finally, an atomic-scale twinning mechanism in the MoC precipitate is proposed. © 2008 The American Physical Society.
Additional Organisation(s)
Involved external institutions
Germany (DE)How to cite
APA:
Janisch, R., & Elsässer, C. (2008). Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: An ab initio density functional theory study. Physical Review B - Condensed Matter and Materials Physics, 77(9). https://doi.org/10.1103/PhysRevB.77.094118
MLA:
Janisch, Rebecca, and Christian Elsässer. "Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: An ab initio density functional theory study." Physical Review B - Condensed Matter and Materials Physics 77.9 (2008).
BibTeX: Download