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
• 起止时间: 2012-04-01 至 2014-03-31
• 项目状态: 已结题
• 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

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.

我们展示了基于团簇展开法的系统第一性原理计算结果，以及为计算 Bi2O3 和 LISICON 中各种成分的高温离子电导率而进行的第一性原理分子动力学 (FPMD) 模拟化合物。机器学习技术用于结合理论和实验数据集来预测 LISICON 中每种成分的电导率。获得的见解表明，第一原理计算和重点实验的迭代组合可以通过有效地检查广泛的成分和结构相空间来极大地加速材料设计过程。

项目成果

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
• 作者: A. Seko;Y. Koyama;A. Matsumoto and I. Tanaka
• 通讯作者: A. Matsumoto and I. Tanaka