The development of Ni-based single crystal superalloys relies heavily on the composition design with the addition of critical alloying elements,e.g.,Re and Ru.Understanding the role of alloying effects require to know...The development of Ni-based single crystal superalloys relies heavily on the composition design with the addition of critical alloying elements,e.g.,Re and Ru.Understanding the role of alloying effects require to know the configurations of the alloying element distribution betweenγ-Ni andγ′-Ni3Al phases and among various non-equivalent sites.This work employed firstprinciples density functional theory calculations to study the preference of phase and site occupancy of 11 alloying elements including Al and transition metal elements:3d (Ti,Cr,Co,Ni),4d (Mo,Ru),and 5d (Hf,Ta,W,Re) in Ni and Ni3Al.We calculated the substitution energies of 1298 triple-site doping configurations including 286 Ni Ni Ni site doping of Ni,726 Al Ni Ni site doping,and 286 Ni Ni Ni site doping of Ni3Al with alloying elements Ni,Co,Ru,Cr,Re,Mo,W,Al,Ti,Ta,and Hf.In the dual-site and triple-site doping of Ni and Ni3Al,all studied alloying elements preferred to occupy Ni phase rather than Ni3Al phase.We found that the most stable defect complexes often contained the favorable substitutions of Al,Ti,Ta,and Hf for the Ni sites that stabilized the alloying elements doping at the other one or two nearest neighbor sites.The co-substitutions of various alloying elements at multiple sites are critical to understanding the strengthening mechanism of alloying elements in Ni-based single crystal superalloys.展开更多
基金the Independent Research and Development Project of State Key Laboratory of Advanced Special Steelthe Shanghai Key Laboratory of Advanced Ferrometallurgy+2 种基金Shanghai University(Grant No.SKLASS 2019-Z024)the Science and Technology Commission of Shanghai Municipality(Grant No.19DZ2270200)the National Key Research and Development Program of China(Grant Nos.2017YFB0701502 and 2017YFB0702901)。
文摘The development of Ni-based single crystal superalloys relies heavily on the composition design with the addition of critical alloying elements,e.g.,Re and Ru.Understanding the role of alloying effects require to know the configurations of the alloying element distribution betweenγ-Ni andγ′-Ni3Al phases and among various non-equivalent sites.This work employed firstprinciples density functional theory calculations to study the preference of phase and site occupancy of 11 alloying elements including Al and transition metal elements:3d (Ti,Cr,Co,Ni),4d (Mo,Ru),and 5d (Hf,Ta,W,Re) in Ni and Ni3Al.We calculated the substitution energies of 1298 triple-site doping configurations including 286 Ni Ni Ni site doping of Ni,726 Al Ni Ni site doping,and 286 Ni Ni Ni site doping of Ni3Al with alloying elements Ni,Co,Ru,Cr,Re,Mo,W,Al,Ti,Ta,and Hf.In the dual-site and triple-site doping of Ni and Ni3Al,all studied alloying elements preferred to occupy Ni phase rather than Ni3Al phase.We found that the most stable defect complexes often contained the favorable substitutions of Al,Ti,Ta,and Hf for the Ni sites that stabilized the alloying elements doping at the other one or two nearest neighbor sites.The co-substitutions of various alloying elements at multiple sites are critical to understanding the strengthening mechanism of alloying elements in Ni-based single crystal superalloys.
