1994 Fiscal Year Final Research Report Summary
Quantum Chemical Study on the Interstitial Impurities in Metals and Alloys
| Project/Area Number |
05452275
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical properties of metals
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| Research Institution | KYOTO UNIVERSITY |
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Principal Investigator |
ADACHI Hirohiko Kyoto University Faculty of Engineering, Professor, 工学部, 教授 (60029105)
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| Co-Investigator(Kenkyū-buntansha) |
NUMAKURA Hiroshi Faculty of Engineering, Associate Professor, 工学部, 助手 (40189353)
SHIRAI Yasuharu Faculty of Engineering, Associate Professor, 工学部, 助教授 (20154354)
NARITA Nobutaka Faculty of Engineering, Associate Professor, 工学部, 助教授 (10026213)
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| Project Period (FY) |
1993 – 1994
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| Keywords | Interstitial impurity / DV-Xa method / electronic structure / chemical bonding / cluster model |
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| Research Abstract |
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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