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
  • [31] High-throughput experiment for the rapid screening of organic phase change materials
    Mailhe, Clement
    Gorsse, Stephane
    Thirion, Boece
    Palomo, Elena
    Duquesne, Marie
    JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2022, 147 (15) : 8137 - 8143
  • [32] Combining machine-learning models with first-principles high-throughput calculations to accelerate the search for promising thermoelectric materials
    Fan, Tao
    Oganov, Artem R.
    JOURNAL OF MATERIALS CHEMISTRY C, 2025, 13 (03) : 1439 - 1448
  • [33] High-Throughput Screening of High-Performance Magnetocaloric Materials by Gradient Additive Manufacturing
    Xie, Longlong
    Liang, Chenguang
    Qin, Yazhou
    Zhou, He
    Yu, Ziyuan
    Chen, Haodong
    Naeem, Muhammad Zeeshan
    Qiao, Kaiming
    Wen, Yaojie
    Zhang, Baicheng
    Wang, Gaofeng
    Li, Xiao
    Liu, Jian
    Franco, Victorino
    Chu, Ke
    Yi, Min
    Zhang, Hu
    ADVANCED FUNCTIONAL MATERIALS, 2024,
  • [34] MPInterfaces: A Materials Project based Python']Python tool for high-throughput computational screening of interfacial systems
    Mathew, Kiran
    Singh, Arunima K.
    Gabriel, Joshua J.
    Choudhary, Kamal
    Sinnott, Susan B.
    Davydov, Albert V.
    Tavazza, Francesca
    Hennig, Richard G.
    COMPUTATIONAL MATERIALS SCIENCE, 2016, 122 : 183 - 190
  • [35] A New High-Throughput Approach to Genotype Ancient Human Gastrointestinal Parasites
    Cote, Nathalie M. L.
    Daligault, Julien
    Pruvost, Melanie
    Bennett, E. Andrew
    Gorge, Olivier
    Guimaraes, Silvia
    Capelli, Nicolas
    Le Bailly, Matthieu
    Geigl, Eva-Maria
    Grange, Thierry
    PLOS ONE, 2016, 11 (01):
  • [36] Identification of the Eutectic Points in the Multicomponent Systems with the High-Throughput CALPHAD Approach
    Zhang, Jize
    Wang, Rui
    Zhong, Yu
    JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 2022, 43 (06) : 844 - 857
  • [37] The case for an empirical 'high-throughput' neutron scattering approach to protein dynamics
    Zaccai, Giuseppe
    ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 2010, 66 : 1224 - 1228
  • [38] High-Throughput Design of Magnetocaloric Materials for Energy Applications: MM′X alloys
    Fortunato, Nuno M.
    Taubel, Andreas
    Marmodoro, Alberto
    Pfeuffer, Lukas
    Ophale, Ingo
    Ebert, Hebert
    Gutfleisch, Oliver
    Zhang, Hongbin
    ADVANCED SCIENCE, 2023, 10 (17)
  • [39] Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations
    Jia, Tiantian
    Feng, Zhenzhen
    Guo, Shuping
    Zhang, Xuemei
    Zhang, Yongsheng
    ACS APPLIED MATERIALS & INTERFACES, 2020, 12 (10) : 11852 - 11864
  • [40] Accelerating materials discovery: combinatorial synthesis, high-throughput characterization, and computational advances
    Shahzad, Khurram
    Mardare, Andrei Ionut
    Hassel, Achim Walter
    SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS-METHODS, 2024, 4 (01):