Abstract
AbstractTotal energy calculations for Ni-rich ß′-phase NiAl have been performed using the large system multiple scattering (LSMS) method. The large samples used to model the alloys involved up to 128 atoms per cell, and were constructed to have the experimental short range order (SRO) parameters. Both short range ordering and charge transfer effects are automatically taken into account in the calculation. The calculated formation energies of both stoichiometric and non-stoichiometric compounds are in excellent agreement with experiment.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.