Alloy surface material design through first-principles
| Project/Area Number |
22760502
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| Research Category |
Grant-in-Aid for Young Scientists (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 |
YUGE Koretaka 京都大学, 大学院・工学研究科, 助教 (70512862)
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| Project Period (FY) |
2010 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2010: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 第一原理計算 / クラスター展開 / 合金表面 / 相安定性 / 触媒特性 / 合金 / 表面 / ナノ粒子 / 材料設計 / 合金ナノ粒子 / 可変格子クラスター展開法 |
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| Research Abstract |
Based on quantum mechanics calculation without empirical parameters, we successtully aevelop calculation metnoa for preaicting structure ana phase stability in alloy surfaces as well as alloy nanoparticles with high structural degree of freedom. We develop" Grid-increment cluster expansion" enabling accurate estimation of structure and configuration-dependent free energy in nanoparticle, which significantly enhance applicability of firstprinciples-based approach to alloy surface phase stability. We also address how lattice vibration affects segregation for alloy nanoparticles, and propose new concept of joint free energy gain that can universaly describe lattice vibrational effects on solubility in surface alloys with solid solution composed of first neares neighbor pairs in multicomponent systems.
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Report
(3 results)
Research Products
(16 results)
