The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered A...The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered Au1-xCux alloys. From characteristic atom occupation （CAO） patterns of L12-Au3Cu, L12-AuCu3 and Llo-AuCu compounds, their electronic structures, volumetric and energetic properties were calculated. The CAO pattern of Johasson-Linde（J-L） model shows that the transition AuCuI→AuCulI is an exothermic and volume contraction reaction, which is opposite from experimental phenomena. According to CAO pattern of Guymont-Feutelais-Legendre（G-F-L） model, the AuCulI cell consists of two periodic antidirection （PAD） AuCuI regions and two PAD boundary regions. The equations derived from CAO pattern of G-F-L model can be used to calculate energetic properties, volumetric properties and ordering degrees of the PAD AuCuI region and PAD boundary region, as well as corresponding average properties of the AuCulI phase. The results are consistent with experimental phenomena.展开更多
基金Project (50711181) supported by the National Natural Science Foundation of China Project (2009FJ4016) supported by Natural Science Foundation of Hunan Province,China
文摘The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered Au1-xCux alloys. From characteristic atom occupation （CAO） patterns of L12-Au3Cu, L12-AuCu3 and Llo-AuCu compounds, their electronic structures, volumetric and energetic properties were calculated. The CAO pattern of Johasson-Linde（J-L） model shows that the transition AuCuI→AuCulI is an exothermic and volume contraction reaction, which is opposite from experimental phenomena. According to CAO pattern of Guymont-Feutelais-Legendre（G-F-L） model, the AuCulI cell consists of two periodic antidirection （PAD） AuCuI regions and two PAD boundary regions. The equations derived from CAO pattern of G-F-L model can be used to calculate energetic properties, volumetric properties and ordering degrees of the PAD AuCuI region and PAD boundary region, as well as corresponding average properties of the AuCulI phase. The results are consistent with experimental phenomena.
