Quantum Chemical Study on the Interstitial Impurities in Metals and Alloys

金属及合金中间隙杂质的量子化学研究

• 批准号: 05452275
• 负责人: ADACHI Hirohiko
• 金额: $ 3.9万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1993
• 资助国家: 日本
• 起止时间: 1993 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-05452275/
• 关键词: Interstitial impurity; DV-Xa method; electronic structure; chemical bonding; cluster model

First priciples molecular orbital calculations using DV-Xa method have been performed on model clusters of metals and alloys containing interstitial impurities, i.e., hydrogen, helium, carbon, nitrogen and oxygen. In iron, the sum of overlap populations over the whole cluster showed maximum values when the bond-length of H-Fe and was increased by 20% at O-site, and 10% at Tsite.respectively ; They imply these amounts of lattice distortion.Effects of solute atoms for the stability of the interstitial impurities were pursued in a similar manner.In parallel to these studies. 1) positron lifetime study of some metals and intermetallic compounds and 2) theoretical calculations of electron energy-loss near edge structures have been made.

使用 DV-Xa 方法对含有间隙杂质（即氢、氦、碳、氮和氧）的金属和合金模型簇进行了第一原理分子轨道计算。在铁中，当 H-Fe 和 H-Fe 的键长分别在 O 位点增加 20% 和 T 位点增加 10% 时，整个团簇的重叠布居总和呈现最大值；它们意味着这些晶格畸变量。溶质原子对间隙杂质稳定性的影响以类似的方式进行。与这些研究并行。 1）一些金属和金属间化合物的正电子寿命研究和2）边缘结构附近电子能量损失的理论计算。

项目成果

H.Numakura: ""Mechanical Relaxation Due to Hydrogen-Solute Complexes in Dilute Ni-Ti-Halloys"" Acta Metallurgica et Materialia. vol.43 (in press.). (1995)

H.Numakura：“稀镍钛合金中氢溶质复合物引起的机械弛豫”《冶金学与材料学报》。

I.Tanaka: ""Calculation of Electron Energy-Loss Near Edge Structures Using a Model Cluster of MgO"" Solid State Commun.vol.93. 553-536 (1995)

I.Tanaka：“使用 MgO 模型簇计算近边缘结构的电子能量损失”，Solid State Commun.vol.93。

Y.Shirai: "Positron lifetime study of vacancies in CoSi_2" Materials Science Forum. (in press). (1995)

Y.Shirai：“CoSi_2 空位的正电子寿命研究”材料科学论坛。

I.Tanaka: ""Calculation of Electron Energy-Loss Near Edge Structures Using a Model Cluster of MgO"" Solid State Commun.vol.93. 533-536 (1995)

I.Tanaka：“使用 MgO 模型簇计算近边缘结构的电子能量损失”，Solid State Commun.vol.93。

H.Adachi: ""Electronic State and Covalency in NaCl-Type Alkali Halide Crystals"" J.Phys.Soc.Jpn.vol.62. 3965-3973 (1993)

H.Adachi：“氯化钠型碱金属卤化物晶体中的电子态和共价性”，J.Phys.Soc.Jpn.vol.62。