First principles investigation of high ionic conductivity in ionic crystals
| Project/Area Number |
24656370
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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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 | Kyoto University |
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Principal Investigator |
TANAKA Isao 京都大学, 工学(系)研究科(研究院), 教授 (70183861)
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| Co-Investigator(Renkei-kenkyūsha) |
SEKO Atsuto 京都大学, 大学院工学研究科, 助教 (10452319)
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| Project Period (FY) |
2012-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2012: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Keywords | 第一原理計算 / 高イオン伝導結晶 / 酸化物固溶体 / 統計熱力学 / 分子動力学法 |
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| Research Abstract |
We present results of systematic sets of first-principles calculations based on the cluster expansion method, as well as first-principles molecular dynamics (FPMD) simulations carried out to calculate ion conductivities at high temperature, for a diverse range of compositions in Bi2O3 and LISICON compounds. A machine-learning technique is used to combine theoretical and experimental datasets to predict the conductivity of each composition in LISICON. The insights obtained show that an iterative combination of first-principles calculations and focused experiments can greatly accelerate the materials design process by enabling a wide compositional and structural phase space to be examined efficiently.
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Report
(3 results)
Research Products
(4 results)
