High-throughput search for caloric materials: the CaloriCool approach

被引:47
|
作者
Zarkevich, N. A. [1 ]
Johnson, D. D. [1 ,2 ]
Pecharsky, V. K. [1 ,2 ]
机构
[1] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA
[2] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA
关键词
caloric materials; density functional theory; high-throughput search; CHEMICAL-ELEMENTS; ALLOYS; MAGNETIZATION; PERFORMANCE; TRANSITION; HYDRIDES; CRUST;
D O I
10.1088/1361-6463/aa9bd0
中图分类号
O59 [应用物理学];
学科分类号
摘要
The high-throughput search paradigm adopted by the newly established caloric materials consortium-CaloriCool (R)-with the goal to substantially accelerate discovery and design of novel caloric materials is briefly discussed. We begin with describing material selection criteria based on known properties, which are then followed by heuristic fast estimates, ab initio calculations, all of which has been implemented in a set of automated computational tools and measurements. We also demonstrate how theoretical and computational methods serve as a guide for experimental efforts by considering a representative example from the field of magnetocaloric materials.
引用
收藏
页数:11
相关论文
共 50 条
  • [1] High-throughput search for potential permanent magnet materials
    Zhou, Hanjing
    Yan, Songsong
    Wu, Lin
    Wan, Xiangang
    Wang, Di
    PHYSICAL REVIEW MATERIALS, 2023, 7 (04)
  • [2] High-throughput and data-driven search for stable optoelectronic AMSe3 materials
    Singh, Nikhil
    Samanta, Kushal
    Maharana, Suneet K.
    Pal, Koushik
    Tretiak, Sergei
    Talapatra, Anjana
    Ghosh, Dibyajyoti
    JOURNAL OF MATERIALS CHEMISTRY A, 2025, : 9192 - 9210
  • [3] A computational high-throughput search for new ternary superalloys
    Nyshadham, Chandramouli
    Oses, Corey
    Hansen, Jacob E.
    Takeuchi, Ichiro
    Curtarolo, Stefano
    Hart, Gus L. W.
    ACTA MATERIALIA, 2017, 122 : 438 - 447
  • [4] Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach
    Yang, Kesong
    Oses, Corey
    Curtarolo, Stefano
    CHEMISTRY OF MATERIALS, 2016, 28 (18) : 6484 - 6492
  • [5] Computational synthesis of 2D materials: A high-throughput approach to materials design
    Boland, Tara M.
    Singh, Arunima K.
    COMPUTATIONAL MATERIALS SCIENCE, 2022, 207
  • [6] High-throughput measurements of materials properties
    Zhao, Ji-Cheng
    Zheng, Xuan
    Cahill, David G.
    JOM, 2011, 63 (03) : 40 - 44
  • [7] High-Throughput Computational Search for Half-Metallic Oxides
    Liyanage, Laalitha S., I
    Slawinska, Jagoda
    Gopal, Priya
    Curtarolo, Stefano
    Fornari, Marco
    Nardelli, Marco Buongiorno
    MOLECULES, 2020, 25 (09):
  • [8] Looking for new thermoelectric materials among TMX intermetallics using high-throughput calculations
    Barreteau, Celine
    Crivello, Jean-Claude
    Joubert, Jean-Marc
    Alleno, Eric
    COMPUTATIONAL MATERIALS SCIENCE, 2019, 156 : 96 - 103
  • [9] High-Throughput Strategies in the Discovery of Thermoelectric Materials
    Deng, Tingting
    Qiu, Pengfei
    Yin, Tingwei
    Li, Ze
    Yang, Jiong
    Wei, Tianran
    Shi, Xun
    ADVANCED MATERIALS, 2024, 36 (13)
  • [10] The high-throughput highway to computational materials design
    Curtarolo, Stefano
    Hart, Gus L. W.
    Nardelli, Marco Buongiorno
    Mingo, Natalio
    Sanvito, Stefano
    Levy, Ohad
    NATURE MATERIALS, 2013, 12 (03) : 191 - 201