2011 Fiscal Year Final Research Report
Study on modelling methods for systems of atomic structures based on ab-initio simulation methods
| Project/Area Number |
20740215
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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 |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Tottori University (2009-2011)
The University of Tokyo (2008) |
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Principal Investigator |
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| Project Period (FY) |
2008 – 2011
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| Keywords | 計算物理 / モデル化 / 物性理論 / 第一原理計算 / MgO / Cu-Zr / 水 |
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| Research Abstract |
In this study, a method utilizing the multicanonical ensemble to derive a model inter-atomic potential from the force-field given by ab-initio electronic structure calculations, which can treat atomic structures of materials accurately, so that it conserves the thermodynamics to a maximum extent, was developed and tested. The target systems were three representatives(MgO, Cu-Zr, and water) from three kinds of bonding ways of materials(ionic, metallic and molecular). The test involved an equilibrium property of melting and a non-equilibrium property of vitrification.
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