2003 Fiscal Year Final Research Report Summary
First-principle analysis on coupling of mechanical and electrical properties in interface region
| Project/Area Number |
14350055
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | KYOTO UNIVERSITY |
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Principal Investigator |
KITAMURA Takayuki KYOTO UNIVERSITY, Graduate School of Engineering, Professor, 工学研究科, 教授 (20169882)
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| Co-Investigator(Kenkyū-buntansha) |
UMENO Yoshitaka KYOTO UNIVERSITY, Graduate School o f Engineering, Lecturer, 工学研究科, 講師 (40314231)
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| Project Period (FY) |
2002 – 2003
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| Keywords | Interface / Mechanical property / Electric properly / First principle / Joint / Interface structure / Small material / Molecular dynamics |
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| Research Abstract |
Electronic devices and micro-or nano-electromechanical systems (MEMS/NEMS) require various materials. Thus, there exists many interfaces in then and the material on the interface possesses characteristic property. At first in this study, we have investigated the process of aluminum deposition on silicon substrate with a (100) surface by using the first-principle molecular dynamics simulation (pseudo-potential, basis of plane wave). As the rows of dimmers are formed on the silicon surfaces, we examined two types of the interface structures.
(1)The aluminum atoms on the first layer form parallel line between dimmer rows
(2)Those align perpendicular to it.
The aluminum atoms on the first layer possess broad distribution of electrons. The bond between the aluminum atoms is stronger than that between the aluminum atom and the silicon at the interface.
The carbon nano-tubes are getting researcher's attentions because of its excellent mechanical/electronic properties as components in advanced device or MEMS/NEMS. Since they are connected with other components, the deformation takes place in the tube near the interface. Then, we secondary investigated the coupling of mechanical and electronic properties of carbon nano-tubes in order to explore the change in the behavior near the interface due to the constraint. We simulate the radial and axial load by the tight binding. method. Depending on the chirality, the tubes show metallic or semi-conducting properties under no external load. This study reveals that these properties are changed by the deformation due to the external load.
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