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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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2011: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2010: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2009: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2008: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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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 / 融解 / マルチカノニカル法 / Cu / Zr / 特性理論 / 第一原理計 / PBEsol |
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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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Report
(6 results)
Research Products
(32 results)
