2016 Fiscal Year Final Research Report
Ab initio molecular dynamics study of bonding nature of liquid semiconductors under ultrahigh pressure
| Project/Area Number |
15K17722
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Hiroshima Institute of Technology |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Keywords | 液体金属 / 液体半導体 / 第一原理分子動力学法 / 高圧物性 |
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| Outline of Final Research Achievements |
Using ab initio molecular dynamics simulations, microscopic properties of liquid metals and semiconductors under ultrahigh pressure conditions have been investigated. It is found that a novel structure appears in liquid sodium at pressures of more than 100 GPa. We also clarified that network structures consisting mainly of As4 units exist in liquid As at lower pressures and that the correlation between the As4 units is the origin of an intermediate-range order. When pressure increases, the network structure disappears and metallization occurs. In addition, the knowledge acquired from this study was used for investigation of transport properties of melts which are important for earth science.
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| Free Research Field |
計算物性物理学
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