摘要
This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd2B207 （B = Ti, Sn, Zr） to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ＂resistance＂ for a different pyrochlore family.
This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd2B207 （B = Ti, Sn, Zr） to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ＂resistance＂ for a different pyrochlore family.
