First-principles-based design of alloy surface materials
| Project/Area Number |
20860048
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| Research Category |
Grant-in-Aid for Young Scientists (Start-up)
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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 |
YUGE Koretaka Kyoto University, 工学研究科, 助教 (70512862)
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| Project Period (FY) |
2008 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥3,094,000 (Direct Cost: ¥2,380,000、Indirect Cost: ¥714,000)
Fiscal Year 2009: ¥1,469,000 (Direct Cost: ¥1,130,000、Indirect Cost: ¥339,000)
Fiscal Year 2008: ¥1,625,000 (Direct Cost: ¥1,250,000、Indirect Cost: ¥375,000)
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| Keywords | 第一原理計算 / クラスター展開法 / 合金表面 / 構造と相安定性 / 触媒特性 / 合金 / 表面 / クラスター展開 / 状態図 / 触媒 |
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| Research Abstract |
Based on first-principles calculation, we develop calculation method that enables us to systematically predict structure, phase stability, and catalytic properties for alloy surfaces. Furthermore, we develop theoretical method of "Variable Lattice Cluster Expansion (VLCE)" that can treat alloy surfaces whose crystal structure depend on their circumstances including composition, atomic arrangements, and adsorbate structure, which cannot be treated by existing calculation method so far. Our proposed method of VLCE can significantly expand applicability of first-principles-based design of alloy surface materials.
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Report
(3 results)
Research Products
(23 results)
