Development of a computer software for design and characterization of new materials on the basis of first principles calculations

开发基于第一原理计算的新材料设计和表征计算机软件

• 批准号: 07555213
• 负责人: ADACHI Hirohiko
• 金额: $ 11.9万
• 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: 1995
• 资助国家: 日本
• 起止时间: 1995 至 1996
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07555213/
• 关键词: DV-Xalpha method; XPS; ESCA; EELS; XANES; XES; Materials design; ESCA; FELS; 電子論; 量子化学

A new computer software for design and characterization of new materials is developed on the basis of quantum mechanical calculations. The user interface for input and output of a first principle molecular orbital calculation by discrete variational Xalpha method became more friendly for researchers in materials research and development. Parallel to this improvement, first principles calculation of electron spectroscopy results, such as ESCA,Auger spectroscopy, EELS,X-ray emission spectroscopy etc.are made possible in the present system.Using this computer software, trials for advanced materials have been made for systems composed of semiconductor devices, metallic materials and ceramics.Computation of large clusters composed of more than 100 atoms has also been made in the same computational procedure in order to achieve realistic computational results.

在量子力学计算的基础上，开发了一种新的用于新材料设计和表征的计算机软件。通过离散变分Xalpha方法的第一性原理分子轨道计算的输入和输出的用户界面变得更加友好的材料研究和开发的研究人员。与此同时，在本系统中可以进行电子能谱结果的第一原理计算，如ESCA、俄歇能谱、EELS、X射线发射谱等。使用该计算机软件，已经对由半导体器件组成的系统进行了先进材料的试验，金属材料和陶瓷的计算，并对由100个以上原子组成的大团簇进行了计算，以获得符合实际的计算结果。

项目成果

J. Kawai: "Depth selective chemical state analysis of fly ash with simultaneous XANES measurement of total electron and X-ray fluorescence yields" Physica B. 208 & 209. 237-238 (1995)

J. Kawai：“飞灰的深度选择性化学状态分析，同时 XANES 测量总电子和 X 射线荧光产量” Physica B. 208

I. Tanaka: "Near Edge X-ray Absorption Fine Structures of crystalline silicn dioxides" Pbyo. Rev. B.52. 11733-11739 (1995)

I. Tanaka：“结晶二氧化硅的近边缘 X 射线吸收精细结构”Pbyo。

I. Tanaka: "Calculation of electron energy-loss near edge structure using a model cluster of MgO" Solid State Commun.93. 533-536 (1995)

I. Tanaka：“使用 MgO 模型簇计算边缘结构附近的电子能量损失”Solid State Commun.93。

J. Kawai: "Detection of dangling bonds in the mechanically milled h-BN nanocrystals by resonance X-ray scattering above threshold" Physica B. 208 & 209. 251-252 (1995)

J. Kawai：“通过高于阈值的共振 X 射线散射检测机械研磨的 h-BN 纳米晶体中的悬挂键” Physica B. 208

I.Tanaka: "Electronic structure of 3d transition elements in β-Si_3N_4" Phil.Mag.B. 72. 459-473 (1995)

I.Tanaka：“β-Si_3N_4 中 3d 过渡元素的电子结构”Phil.Mag.B. 72. 459-473 (1995)