航空材料学报2025，Vol.45Issue(3)：142-154,13.DOI:10.11868/j.issn.1005-5053.2025.000004
镍基单晶高温合金元素掺杂对力学性能影响的第一性原理研究
A first-principles study on influence of elemental doping on mechanical properties in nickel-based single-crystal superalloys
摘要
Abstract
The mechanical properties and thermodynamic stability of nickel-based single-crystal superalloys are largely dependent on the charateristics of the precipitated phase interface.In this work,density functional theory(DFT)is utilized to investigate the influence of alloying elements,specially Co,Cr,Mo,W,Re and Ta,on the mechanical properties of γ-Ni/γ′-Ni3Al interface.Following a convergence analysis to the optimal computational model,our findings reveal that Re and W exhibit the most significant strengthening effects within both the γ and γ′ phases.Notably,Re stands out for its substantial enhancement of Young's modulus(27 GPa and 11 GPa)and shear modulus(16 GPa and 6 GPa)in the γ and γ′ phases,respectively,while Ta demonstrates a unique proficiency in augmenting the bulk modulus of 21 GPa and 14 GPa in the γ and γ′ phases,respectively.Analysis of interfacial tensile properties indicates that the Re-doped system exhibit the highest ideal tensile strength(approximately 25 GPa)and deformation energy(approximately 1.84 J·m-2).Furthermore,the strengthening impact of alloying elements on interface tensile properties diminishes in the order:Re＞W＞Cr＞Mo＞Ta＞Co＞undoped.Analyses of differential charge density and density of states reveal that the strengthening mechanisms of theses alloying elements are attributable to the augmentation in the chemical bonding strength between doped atoms and their nearest-neighbouring host atoms.Electron orbital characteristics indicate that these alloying elements contribute to retarding interfacial fracture by maintaining local structural stability.A series of results provide ideas for the development of novel nickel-based single-crystal superalloys.关键词
镍基单晶高温合金/γ/γ′界面/力学性能/电子结构/第一性原理计算Key words
nickel-based single-crystal superalloys/γ/γ′ interface/mechanical properties/electronic structure/first-principles calculations引用本文复制引用
彭勃,杨泽南,于皓,陈银萍,王彧,陈卉,史振学,宋洋,张逢洋,MATEO Carlos Garcia,CARABALLO Isaac Toda..镍基单晶高温合金元素掺杂对力学性能影响的第一性原理研究[J].航空材料学报,2025,45(3):142-154,13.基金项目
装备预研技术项目(3020402080402) （3020402080402）
