Computational design of energy-related materials: From first-principles calculations to machine learning

被引：0
|
作者：
Xue, Haibo [1 ]
Cheng, Guanjian [1 ,2 ]
Yin, Wan-Jian [1 ,2 ]
机构：
[1] College of Energy, Soochow Institute for Energy and Materials InnovationS (SIEMIS), and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou, China
[2] Shanghai Qi Zhi Institute, Shanghai, China
来源：
Wiley Interdisciplinary Reviews: Computational Molecular Science | 2024年 / 14卷 / 05期
关键词：
131;
D O I：
10.1002/wcms.1732
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [1] Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory
    Wang, Jianwei
    Ghosh, Dipta B.
    Zhang, Zelong
    MATERIALS, 2023, 16 (14)
  • [2] First-Principles Calculations of Minerals and Related Materials
    Ibanez-Insa, Jordi
    MINERALS, 2022, 12 (09)
  • [3] COMPUTATIONAL MATERIALS DESIGN: SYNERGY OF FIRST-PRINCIPLES CALCULATIONS AND EXPERIMENTAL DATABASES.
    Wimmer, E.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1996, 52 : C559 - C559
  • [4] Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms
    Fujimura, Koji
    Seko, Atsuto
    Koyama, Yukinori
    Kuwabara, Akihide
    Kishida, Ippei
    Shitara, Kazuki
    Fisher, Craig A. J.
    Moriwake, Hiroki
    Tanaka, Isao
    ADVANCED ENERGY MATERIALS, 2013, 3 (08) : 980 - 985
  • [5] First-principles materials design for energy conversion
    Yang, Kesong
    Li, Yuheng
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [6] Design of Materials for Nuclear Energy Applications: First-Principles Calculations and Artificial Intelligence Methods
    I. A. Abrikosov
    E. E. Son
    B. O. Mukhamedov
    A. V. Khvan
    High Temperature, 2020, 58 : 907 - 937
  • [7] Design of Materials for Nuclear Energy Applications: First-Principles Calculations and Artificial Intelligence Methods
    Abrikosov, I. A.
    Son, E. E.
    Mukhamedov, B. O.
    Khvan, A., V
    HIGH TEMPERATURE, 2020, 58 (06) : 907 - 937
  • [8] From the computer to the laboratory: materials discovery and design using first-principles calculations
    Geoffroy Hautier
    Anubhav Jain
    Shyue Ping Ong
    Journal of Materials Science, 2012, 47 : 7317 - 7340
  • [9] From the computer to the laboratory: materials discovery and design using first-principles calculations
    Hautier, Geoffroy
    Jain, Anubhav
    Ong, Shyue Ping
    JOURNAL OF MATERIALS SCIENCE, 2012, 47 (21) : 7317 - 7340
  • [10] Designing interfaces in energy materials applications with first-principles calculations
    Keith T. Butler
    Gopalakrishnan Sai Gautam
    Pieremanuele Canepa
    npj Computational Materials, 5
12345