Abstract
Using first-principles calculations, we investigate the ideal shear strengths σmax of L12-Ni3Al crystals with various multiple additions of Re and W. A correlation energy function ΔEReA+WB(d) is adopted to evaluate the interaction between point defects (i.e., ReA and WB). The results indicate extra addition of Re or W does not change the site preference of Re and W at Al sites, and W in preference to Re occupies Al sites. In this preferred site, σmax of L12-Ni3Al crystals with single Re addition is larger than that with single W addition, but the strengthening effect of double Re addition is weak compared with multiple addition of Re and W. Strong repulsion is found to be disadvantageous for the reinforcement of γ′-Ni3Al phases, and σmax in ReA+WB complexes decreases with increasing ΔEReA+WB(d). The analysis of electronic and geometric structures reveals Re/W-addition-induced strengthening mainly originates from stronger Re/WNi bonding than AlNi bonding, but a significant increase of σmax in γ′-Ni3Al-ReW systems is attributed to a cooperative effect of electronic interaction and local elastic strain energy, and the local elastic strain energy is dominant.
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 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.
