TY - GEN
T1 - Site preference of refractory elements in Ni-based single-crystal superalloys alloying with Ru
T2 - 2nd International Conference on Chemical Engineering and Advanced Materials, CEAM 2012
AU - Cui, Jianjun
AU - Sun, Fei
AU - Zhang, Jianxin
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2012
Y1 - 2012
N2 - A first principles calculation method was used to investigate the site preference of Ruthenium (Ru) at the γ/γ′ interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Ru can decrease the total energy and the binding energy of γ/γ′ interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Moreover, by calculation, it is also found that Ru can stabilize both γ and γ′ phases and have a preference for Ni site at the coherent γ/γ′ interface. When Ru substitutes the central Ni at the γ/γ′ interface, a reverse partitioning of W, Re and Cr occurs; while the partitioning behavior of Mo is not affected. The influence of Ru on the partitioning behavior of W, Re and Cr in γ′-Ni 3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni 3Al with Ru alloying. When Ru substitutes the central Ni atom, the site preference of W, Re and Cr varies accordingly. Furthermore, electronic structure analysis of γ/γ′ interface and γ′-Ni 3Al in terms of Mulliken population and partial density of states (PDOS) was performed to understand the alloying mechanism of Ru in Ni-based single-crystal superalloys. The results show that the strengthening effect of Ru alloying is mainly due to the reduction in binding energy of Ru as well as a p-orbital hybridization between Ru and the host atoms.
AB - A first principles calculation method was used to investigate the site preference of Ruthenium (Ru) at the γ/γ′ interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Ru can decrease the total energy and the binding energy of γ/γ′ interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Moreover, by calculation, it is also found that Ru can stabilize both γ and γ′ phases and have a preference for Ni site at the coherent γ/γ′ interface. When Ru substitutes the central Ni at the γ/γ′ interface, a reverse partitioning of W, Re and Cr occurs; while the partitioning behavior of Mo is not affected. The influence of Ru on the partitioning behavior of W, Re and Cr in γ′-Ni 3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni 3Al with Ru alloying. When Ru substitutes the central Ni atom, the site preference of W, Re and Cr varies accordingly. Furthermore, electronic structure analysis of γ/γ′ interface and γ′-Ni 3Al in terms of Mulliken population and partial density of states (PDOS) was performed to understand the alloying mechanism of Ru in Ni-based single-crystal superalloys. The results show that the strengthening effect of Ru alloying is mainly due to the reduction in binding energy of Ru as well as a p-orbital hybridization between Ru and the host atoms.
KW - Atomic structure
KW - Computer simulation
KW - Electronic structure
KW - Ruthenium (Ru)
KW - Site preference
KW - Superalloys
UR - http://www.scopus.com/inward/record.url?scp=84867161791&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84867161791&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/AMR.554-556.3
DO - 10.4028/www.scientific.net/AMR.554-556.3
M3 - Conference contribution
AN - SCOPUS:84867161791
SN - 9783037854563
T3 - Advanced Materials Research
SP - 3
EP - 12
BT - Advances in Chemistry Research II
Y2 - 13 July 2012 through 15 July 2012
ER -