1996 Fiscal Year Final Research Report Summary
Development of Evaluation System of Interatomic Potential Based on The First Principle Calculation
| Project/Area Number |
07555031
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 試験 |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | Osaka University |
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Principal Investigator |
KITAGAWA Hiroshi Osaka University, Department of Mechanical Engineering, Professor, 工学部, 教授 (30029095)
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| Co-Investigator(Kenkyū-buntansha) |
OGATA Shigenobu Osaka University, Department of Mechanical Engineering, Research Assistant, 工学部, 助手 (20273584)
NAKATANI Akihiro Osaka University, Department of Mechanical Engineering, Associate Professor, 工学部, 助教授 (50252606)
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| Project Period (FY) |
1995 – 1996
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| Keywords | First Principle Calculation / Interatomic Potential / Pseudo-potential / Soft Potential / Ultra-soft Potential / EAM / MEAM / EMT |
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| Research Abstract |
(A) 1) Computer programs to evaluate soft and ultra soft pseudo-potentials, proposed by Troullier-Martins and Vanderbilt, respectively, have been developed so as to diminish the number of plane waves. A data base of the potentials from H to Rn has been completed.
2) A procedure to perform the first principle molecular dynamics analysis and computer program have been established. To improve efficiencies of calculation and memory use require for estimation of atomic force estimation, atomic stress and energy, a separation form proposed by Kleinman-Bylander for TM pseudo-potential is adopted.
3) Structure and strength of a boundary between AlN and Al have been analyzed by the developed program and data base so as to confirm the validity of them.
(B) Reliability of the data base for MEAN presented by Baskes has been studied by the established first principle procedure. And a computer program for molecular dynamics analysis based on MEAM to be able to treat a system including a variety of atoms.
(C) Reliability of the equivalent medium theory has been studied by the established first principle procedure from the results of molecular dynamics analyzes concerning structure, excess energy, diffusion properties and strength of Al-grain boundary.
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