Microscopic characterization of metallic materials by the combination of DV-Xalpha calculation and model experiments.

第一性原理计算和可靠的光谱实验相结合，强烈需要理解金属材料中的缺陷/界面过程的原子机制。虽然多年来人们一直在指出其重要性，但实验学家和理论家之间的密切合作却并不多见。在本研究中，通过小组之间非常密切的合作工作，使用离散变分Xalpha（DV-Xalpha）代码的第一性原理分子轨道方法，详细分析了正电子湮没谱、电子能量损失谱、X射线光电子能谱、俄歇谱等实验谱。研究内容如下：1.金属晶体缺陷的原子和电子结构2.金属晶界的原子和电子电子能谱分析3.镍-超微粒的界面结构和性质4.金属/半导体界面的局域结构和性质

Combination of first principles calculations and reliable spectroscopic experiments are strongly required for understanding of atomistic mechanisms for defect/interface processes in metallic materials. Although the importance has been pointed out over many years, intimate collaborative works between experimentalists and theorists have not been made so much. In the present study, detailed analysis of experimental spectra obtained by positron annihilation spectropscopy, electron energy loss spectroscopy, X-ray photoemission spectroscopy, Auger spectroscopy etc.are analyzed in detail by the use of a first principles molecular orbital method using discrete variational Xalpha (DV-Xalpha) code through very intimate collaborative works among the group. Research subjects are shown as follows :1.Atomic and electronic structure of crystalline defects in metals2.Atomic and electronic analysis of grain boundaries in metals by EELS3.Interface structure and properties of Ni-ultrafine particles4.Local structure and properties of metal/semiconductor interface