Development of computational method for the ground state prediction
| Project/Area Number |
25820324
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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 |
Physical properties of metals/Metal-base materials
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| Research Institution | Kyushu Institute of Technology |
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Principal Investigator |
Satoshi Iikubo 九州工業大学, 大学院生命体工学研究科, 准教授 (40414594)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 第一原理計算 / 材料設計シミュレーション / 元素戦略 / 分子動力学法 / 第一原理計算法 / 進化的アルゴリズム / 材料設計 |
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| Outline of Final Research Achievements |
The past few decades have seen an ongoing search to find new materials, for example solid state electrolytes for the development of the high performance lithium-ion batteries. In this field of research, information about phase stability of the related compounds will help us as a guide to discover materials. In order to identify ambient-condition stable ground-state structures of the system, the evolutionary algorithm, in coupling with the first-principles calculations within the framework of density functional theory have been employed for the determinations of the total energies, optimized lattice structures and their corresponding electronic structures.
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Report
(4 results)
Research Products
(7 results)
