摘要
Tile stability of He in hep-Ti is studied using the a5 initio method based on the density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms is employed to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.
Tile stability of He in hep-Ti is studied using the a5 initio method based on the density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms is employed to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.
基金
Supported by the National Natural Science Foundation of China under Grant No 10976007, the Science and Technology Foundation of China Academy of Engineering Physics under Grant No 2009A0301015, and the Fundamental Research Punds for the Central Universities under Grant No ZYGX2009J040.
