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

DV-Xalpha计算与模型实验相结合对金属材料进行微观表征。

• 批准号: 08405042
• 负责人: ADACHI Hirohiko
• 金额: $ 24万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1996
• 资助国家: 日本
• 起止时间: 1996 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-08405042/
• 关键词: Crystalline defects; EELS; ultrafine particle; interface structure; positron annihilation; ESCA; Auger spectroscopy; 分子軌道法; 電子論; オージェ; FELS; 陽電子

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

结合第一性原理计算和可靠的光谱实验是理解金属材料中缺陷/界面过程的原子机制所必需的。尽管多年来人们一直指出这一点的重要性，但实验学家和理论家之间的密切合作却很少。本研究利用离散变分x α (dv - x α)编码，利用第一性原理分子轨道方法，通过团队之间的密切协作，对正电子湮没光谱、电子能量损失光谱、x射线光发射光谱、俄歇光谱等实验光谱进行了详细分析。研究对象如下：1。金属晶体缺陷的原子和电子结构[j]。金属晶界的EELS3原子和电子分析。ni -超细颗粒的界面结构与性能金属/半导体界面的局部结构与性能

项目成果

H.Adachi: "Effect of solute atoms on the chemical bonding of Fe3C(cementite)" Phil.Mag.B. 75. 237-248 (1997)

H.Adachi：“溶质原子对 Fe3C（渗碳体）化学键的影响”Phil.Mag.B。

Y.Shirai, T.Murakami, N.Ogawa and M.Yamaguchi: "Vacancies and their clusters in Ti3Al studied by positron lifetime spectroscopy" Intermetallics. 4. 31-35 (1996)

Y.Shirai、T.Murakami、N.Okawa 和 M.Yamaguchi：“通过正电子寿命光谱研究 Ti3Al 中的空位及其簇”金属间化合物。

Y.Koide, H.Ishikawa, S.Kobayashi, S.Yamasaki et al.: "Dependence of electrical properties on work functions of metals contacting to p-type GaN" Appl.Surf.Sci.vol.117/118. 373-379

Y.Koide、H.Ishikawa、S.Kobayashi、S.Yamasaki 等人：“电性能对与 p 型 GaN 接触的金属的功函数的依赖性”Appl.Surf.Sci.vol.117/118。

松原 英一郎: "新しいX線回折法による非周期物質の局所構造解析" まてりあ. 36. 232-238 (1997)

Eiichiro Matsubara：“使用新的 X 射线衍射方法对非周期性材料进行局部结构分析”Materia。36. 232-238 (1997)

I.Tanaka: "First-pinciples molecular orbital calculation of electron energy-loss near edge structure of α-quartz" J.Phys.D : Appl.Phys.29. 1725-1729 (1996)

I.Tanaka：“α-石英边缘结构附近电子能量损失的第一原理分子轨道计算”J.Phys.D：Appl.Phys.29 1725-1729 (1996)。