中文摘要：

采用第一原理赝势平面波方法，基于虚拟晶体势函数近似（VCA），计算Fe合金化（浓度x〈3．0％，原子分数，下同）时完整与缺陷B2-NiAl晶体的弹性性质，并采用弹性常数C44、Cauehy压力参数（C12-C44）、杨氏模量E、剪切模量G及其与体模量Bo的比值G／Bo等，表征和评判Fe合金化浓度x对NiAl金属间化合物延性与硬度的影响。结果表明：无论是无缺陷的理想NiAl晶体，还是含Ni空位或Ni反位的NiAl缺陷晶体，x〈0．6％的Fe合金化均可使其硬度大幅提高。Fe合金化浓度低于0．5％时，虽然完整NiAl晶体的延性变差，但含Ni空位的缺陷NiAl晶体的延性却可明显改善，并以x=0．2％～0．4％时韧化效果最好。Ni空位或Ni反位降低B2-NiAl晶体的本征延性。实验中0．20％～0．25％的Fe合金化对NiAl晶体延性的改善很可能源于Fe原子与NiAl晶体中Ni空位间的关联与协同作用。

英文摘要：

Using the first-principles pseudopotential plane-wave methods based on the density functional theory, the elastic constants of B2-（Ni1-xFex）Al （x=0-3.0 at%） supercells with or without Ni vacancy or Ni anti-site defect were calculated in the framework of Virtual Crystal Approximation. Several parameters, such as elastic constant C44, Cauchy pressure （C12-C44）, Young modulus E, the shear modulus G and their ratio G/Bo, have been adopted to characterize and assess the effect of Fe alloying concentration on the ductility and hardness of NiAI intermetallic compounds. It is found that Fe addition with x 〈 0.6 at% is proved to be efficient to enforce the strength or hardness of NiAl intermetallic compounds either for perfect crystals or for defect crystals. No improvement of the ductility of perfect B2-NiAl crystals can be demonstrated as Fe is added in the range from 0 to 3.0 at%. The Ni vacancy or Ni anti-site defects make the intrinsic ductility of perfect B2-NiAl crystals without Fe addition to be weakened. However, an obvious decrease in the degree of the embrittlement of B2-（Ni1-xFex）Al crystals with Ni vacancies can be seen as Fe alloying concentration x is lower than 0.5 at%, and the optimum additions locate in the range from 0.2 at% to 0.4 at%. From these calculations, a deduction therefore is conduced. That is for the distinct increase in the elongation rate of a B2-NiAl single crystal with Fe addition of 0.20-0.25 at% in the experiments could originate from the correlative and cooperative effects between vacancies and Fe addition in the B2-NiAl crystal.