Abstract
Interatomic potentials of the embedded atom type were developed for the Ni-Al system by empirical fitting to the properties of B2 NiAl and Ni5Al3. Consideration was also given to the properties of L12 Ni3Al as well as the martensitic L10 phase. The B2 phase is predicted as the stable phase for the equi-atomic composition. The potentials also predict the stability of the 3R martensitic structure with respect to the B2 phase for 62.5% Ni alloys. The globally stable phase for this composition is the Ni5Al3 structure. The predicted lattice parameters and tetragonality ratios for NiSAl5 and 3R martensite are very close to experimental values. The structure and energy of various defects was calculated using the new potentials and the results compared with those given by other potentials in the literature.
Sign-in/Register to access full text options 
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 callMore From: Modelling and Simulation in Materials Science and Engineering
Disclaimer: 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.
