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基于密度泛函理论,采用第一性原理赝势平面波方法计算了合金元素Ta掺杂对γ′-Ni3Al相弹性常数与电子结构的影响。计算结果表明:Ta的加入能有效提高Ni3Al相的弹性性质,使其弹性模量提高12.86%,形成的Ni3(Al,Ta)金属间化合物是一种塑性相,但其本征脆性要比Ni3Al大;使用总化学键的重叠布居,定量地计算了金属间化合物的共价键性能,结果显示Ta的添加能增加Ni3Al相共价键的强度;价电荷密度及态密度的进一步分析指出:Ni3(Al,Ta)相中化学键有方向共价键和金属键共存的特征。
Based on the density functional theory, the influence of Ta doping on the elastic constants and electronic structure of γ’-Ni3Al phase was calculated by the first principle pseudopotential plane wave method. The calculated results show that the addition of Ta can effectively increase the elastic properties of Ni3Al phase and increase the elastic modulus by 12.86%. The formed Ni3 (Al, Ta) intermetallic compound is a plastic phase but its intrinsic brittleness is higher than that of Ni3Al The results show that the addition of Ta can increase the covalent bond strength of Ni3Al phase. The further analysis of valence charge density and density of states indicates that Ni3 (Al, Ta) phase in the chemical bond direction covalent bonds and metal bonds coexist characteristics.