Abstract
We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
