第一性原理研究
(上海交通大学 材料科学与工程学院，上海 200240)
摘 要: 采用第一性原理投影缀加波赝势和广义梯度近似方法研究不同铝含量以及主要合金化元素Ti、Mo、Ru、Pd、Ta、W、Re 和Pt等对Ni3Al(010)面反相畴界能的影响规律，并结合合金元素与第一近邻原子的相互作用关系对其进行讨论。结果表明：随着铝含量的增加，Ni3Al(010)面的反相畴界能显著升高；在富镍条件下，优先占据Ni3Al镍亚点阵位置的合金元素Ru、Pd和Pt会降低Ni3Al(010)面的反相畴界能，而优先占据Ni3Al铝亚点阵位置的合金元素Ti、Mo、Ta、W和Re则会增大Ni3Al(010)面的反相畴界能；合金元素对Ni3Al反相畴界能的影响既与该合金元素在化合物中亚点阵的优先占位相关，又与该合金元素与化合物中Ni与Al原子的键合强度相关。
关键字: 反相畴界能；合金元素；Ni3Al金属间化合物；第一性原理
(010) antiphase boundary energy in Ni3Al
（School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China）
Abstract:The first-principles based on the projector augmented wave method and generalized gradient approximation were used to study the influence of the Al contents and major alloying elements, such as Ti, Mo, Ru, Pd, Ta, W, Re and Pt, on the antiphase boundary energy of the (010) plane in Ni3Al. The results show that the antiphase boundary energy significantly increases with the increase of Al concentration. In Ni-rich Ni3Al, the elements of Ru, Pd and Pt with Ni sublattice preference reduce the antiphase boundary energy of the (010) plane in Ni3Al, whereas the elements of Ti, Mo, Ta, W and Re with Al sublattice site preference increase the antiphase boundary energy of the (010) plane in Ni3Al. The effect of alloying elements on the antiphase boundary energy is related to both the site preference of elements and the bonding strengths in Ni3Al.
Key words: antiphase boundary energy; alloying element; Ni3Al intermetallic compound; first-principles
