镍基单晶高温合金多组元置换的第一性原理研究  被引量:5

First-principles Study of Multiple Component Substitution in Nickel-based Single Crystal Superalloy

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作  者:孙浚晞 杜婉 肖斌 吴雨沁 刘轶[1,2] SUN Junxi;DU Wan;XIAO Bin;WU Yuqin;LIU Yi(State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai 200444, China;Materials Genome Institute, Shanghai University, Shanghai 200444, China)

机构地区:[1]上海大学省部共建高品质特殊钢冶金与制备国家重点实验室,上海200444 [2]上海大学材料基因组工程研究院,上海200444

出  处:《上海金属》2021年第6期92-102,共11页Shanghai Metals

基  金:上海大学省部共建高品质特殊钢冶金与制备国家重点实验室、上海市钢铁冶金新技术开发应用重点实验室的自主课题(SKLASS 2019-Z024);上海市科学技术委员会基金(19DZ2270200);国家科技部重点研发计划“材料基因组工程”项目(2017YFB0701502和2017YFB0702901)。

摘  要:采用基于密度泛函理论的第一性原理分别研究了镍基单晶高温合金γ-Ni与γ′-Ni_(3)Al相中Al及3d(Ti、Cr、Co、Ni)、4d(Mo)、5d(Hf、Ta、W)9种合金元素的相择优与位点择优占位,计算了1062种单位点、双位点和三位点掺杂体系的置换能。结果表明:所研究的合金元素都倾向于占据γ-Ni相。当合金元素掺杂γ′-Ni_(3)Al相时,其位点择优与掺杂元素的原子半径密切相关,掺杂元素的原子半径越小,掺杂元素原子越倾向于占据Ni位,掺杂元素的原子半径越大,掺杂元素原子越倾向于占据Al位。用Al、Ti、Ta和Hf置换γ-Ni相中的Ni位点时,缺陷构型的能量较稳定,而且使其他元素在其近邻位点的置换也较稳定。多组元的多位点共掺杂可形成稳定缺陷复合结构,可能在镍基单晶高温合金的固溶强化机制中起重要作用。First-principles based on density functional theory was used to study the phase preference and site preference occupations of the alloying elements including Al and 3d(Ti,Cr,Co,Ni),4d(Mo),and 5d(Hf,Ta,W)inγ-Ni andγ′-Ni_(3)Al phases of nickel-based single crystal superalloy.The substitution energies of 1062 systems of single-site doping,dual-site doping,and triple-site doping were calculated.The results showed that all the alloying elements studied preferred to occupyγ-Ni phase.When the alloying elements was doped toγ′-Ni3Al phase,the site preference was closely related to the atomic radius of the doped element.The smaller the atomic radius of the doped element,the more the doped element atoms inclined to occupy the Ni site;the larger the atomic radius of the doped element,the more the doped element atoms inclined to occupy the Al site.When Al,Ti,Ta and Hf were used to replace the Ni site inγ-Ni phase,the energy of defect configuration was relatively stable,and the replacement of other elements in their nearby sites was also relatively stable.The multisite codoping of multiple components was likely to form the stable defect complex,playing an important role in the solution strengthening of solid in Ni-base single crystal superalloy.

关 键 词:镍基高温合金 合金设计 相择优占位 位点择优占位 第一性原理计算 

分 类 号:TG146.1[一般工业技术—材料科学与工程] TN201[金属学及工艺—金属材料]

 

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