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First principles investigation of high ionic conductivity in ionic crystals

First principles investigation of high ionic conductivity in ionic crystals
离子晶体中高离子电导率的第一性原理研究
批准号：
24656370
负责人：
TANAKA Isao
金额：
$2.58万
依托单位：
Kyoto University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Challenging Exploratory Research
财政年份：
2012
资助国家：
日本
项目状态：
已结题
起止时间：
2012-04-01 至 2014-03-31
来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-24656370/
关键词：
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

项目摘要

项目成果

TANAKA Isao的其他基金

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中文摘要
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英文摘要
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.
期刊论文(4)
专著(0)
科研奖励(0)
会议论文
Proton incorporation and trapping in ZrO2 grain boundaries
DOI： 10.1039/c3ta14029f
发表时间： 2014-01-01
期刊： JOURNAL OF MATERIALS CHEMISTRY A
影响因子： 11.9
作者： [Dawson, James A., Tanaka, Isao]
通讯作者： Tanaka, Isao
Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms
DOI： 10.1002/aenm.201300060
发表时间： 2013-08-01
期刊： ADVANCED ENERGY MATERIALS
影响因子： 27.8
作者： [Fujimura, Koji, Seko, Atsuto, Tanaka, Isao]
通讯作者： Tanaka, Isao
First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi2O3
立方Bi2O3平均结构和高温氧扩散率的第一性原理分子动力学研究
DOI： 10.1088/0953-8984/24/47/475402
发表时间： 2012
期刊： J. Phys.: Condens. Matter
影响因子： --
作者： [A. Seko, Y. Koyama, A. Matsumoto and I. Tanaka]
通讯作者： A. Matsumoto and I. Tanaka
Growth and domain suppression effects on ion conductivity of bulk crystals of lithium ion conducting oxides
  • 批准号：
    16K05930
  • 项目类别：
    Grant-in-Aid for Scientific Research (C)
  • 资助金额：
    $3.16万
  • 财政年份：
    2016
  • 负责人：
    TANAKA Isao
  • 依托单位：
    University of Yamanashi
Creation of electroactive function in single crystals of calcium aluminate electrides by element doping
  • 批准号：
    25420708
  • 项目类别：
    Grant-in-Aid for Scientific Research (C)
  • 资助金额：
    $3.33万
  • 财政年份：
    2013
  • 负责人：
    TANAKA Isao
  • 依托单位：
    University of Yamanashi
Development of the gel coating technique for the automation of the inhibitor search by the X-ray crystal structure analysis
  • 批准号：
    25650015
  • 项目类别：
    Grant-in-Aid for Challenging Exploratory Research
  • 资助金额：
    $2.58万
  • 财政年份：
    2013
  • 负责人：
    TANAKA Isao
  • 依托单位：
    Hokkaido University
Elucidation of the molecular mechanism of the enzyme Thg1 which catalyzes template-dependent RNA chain elongation in the 3'- 5'direction
  • 批准号：
    24370042
  • 项目类别：
    Grant-in-Aid for Scientific Research (B)
  • 资助金额：
    $12.23万
  • 财政年份：
    2012
  • 负责人：
    TANAKA Isao
  • 依托单位：
    Hokkaido University