A first principles study of boron rich compounds with high mechanical properties in high temperature
| Project/Area Number |
21760515
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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 | Tohoku University |
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Principal Investigator |
SAHARA Ryoji Tohoku University, 金属材料研究所, 助教 (30323075)
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| Project Period (FY) |
2009 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2009: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
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| Keywords | 弾性特性 / ボロンリッチ化合物 / 第一原理計算 / モンテカルロ法 / 多ホウ化物 |
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| Research Abstract |
We study first principles calculations on the bonding nature and metal (M) dependent changes in the atomic, electronic, and elastic properties of boron rich compounds such as AlMB_<14> (M=Li, Na and Mg) having B_<12> icosahedral clusters. These materials are candidates high mechanical properties in high temperatures. We found in all cases there is a strong bonding between the nearest neighbor boron atoms. A charge transfer from M atoms makes the boron atoms bridging the B12 icosahedra behave like carbon. These boron atoms form hexagonal rings between the neighboring icosahedra similar to the one found in the diamond structure in one direction leading to asymmetric bonding. Effects of addition of Si are also discussed.
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Report
(3 results)
Research Products
(12 results)
