Quantum Chemical Study on the Interstitial Impurities in Metals and Alloys
Quantum Chemical Study on the Interstitial Impurities in Metals and Alloys
批准号:
05452275
负责人:
ADACHI Hirohiko
金额:
$3.9万
依托单位:
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
项目状态:
已结题
起止时间:
1993 至 1994
中文摘要
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英文摘要
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.
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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》。
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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。
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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。
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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。
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Y.Shirai: "Radiation damage and the recovery of neutron-irradiated TiAl" Intermetallics. (in press). (1995)
Y.Shirai:“辐射损伤和中子辐照 TiAl 的恢复”金属间化合物。
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共 14 条
Development of ab-initio software for interpretation of electronic spectra
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批准号:14350445
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$7.55万
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财政年份:2002
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负责人:ADACHI Hirohiko
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依托单位:
Quantitative evaluation of vacancy formation energy in metal oxides
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批准号:12305040
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项目类别:Grant-in-Aid for Scientific Research (A)
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资助金额:$23.56万
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财政年份:2000
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负责人:ADACHI Hirohiko
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依托单位:
Electronic states of metalloid-clusters in solids
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批准号:10450232
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$8.58万
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财政年份:1998
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负责人:ADACHI Hirohiko
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依托单位:
Microscopic characterization of metallic materials by the combination of DV-Xalpha calculation and model experiments.
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批准号:08405042
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项目类别:Grant-in-Aid for Scientific Research (A)
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资助金额:$24.0万
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财政年份:1996
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负责人:ADACHI Hirohiko
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依托单位:
Development of a computer software for design and characterization of new materials on the basis of first principles calculations
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批准号:07555213
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项目类别:Grant-in-Aid for Scientific Research (A)
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资助金额:$11.9万
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财政年份:1995
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负责人:ADACHI Hirohiko
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依托单位:
Electronic States and Physical Propertied of Mixed Valent Metal Oxides
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批准号:02640478
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项目类别:Grant-in-Aid for General Scientific Research (C)
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资助金额:$1.15万
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财政年份:1990
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负责人:ADACHI Hirohiko
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依托单位: