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Title: High-throughput search for caloric materials: the CaloriCool approach

Abstract

The high-throughput search paradigm adopted by the newly established caloric materials consortium—CaloriCool®—with the goal to substantially accelerate discovery and design of novel caloric materials is briefly discussed. Here, 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1415791
Report Number(s):
IS-J-9491
Journal ID: ISSN 0022-3727; TRN: US1800850
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. D, Applied Physics
Additional Journal Information:
Journal Volume: 51; Journal Issue: 2; Journal ID: ISSN 0022-3727
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; caloric materials; density functional theory; high-throughput search

Citation Formats

Zarkevich, Nikolai A., Johnson, Duane D., and Pecharsky, V. K. High-throughput search for caloric materials: the CaloriCool approach. United States: N. p., 2017. Web. https://doi.org/10.1088/1361-6463/aa9bd0.
Zarkevich, Nikolai A., Johnson, Duane D., & Pecharsky, V. K. High-throughput search for caloric materials: the CaloriCool approach. United States. https://doi.org/10.1088/1361-6463/aa9bd0
Zarkevich, Nikolai A., Johnson, Duane D., and Pecharsky, V. K. Wed . "High-throughput search for caloric materials: the CaloriCool approach". United States. https://doi.org/10.1088/1361-6463/aa9bd0. https://www.osti.gov/servlets/purl/1415791.
@article{osti_1415791,
title = {High-throughput search for caloric materials: the CaloriCool approach},
author = {Zarkevich, Nikolai A. and Johnson, Duane D. and Pecharsky, V. K.},
abstractNote = {The high-throughput search paradigm adopted by the newly established caloric materials consortium—CaloriCool®—with the goal to substantially accelerate discovery and design of novel caloric materials is briefly discussed. Here, 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.},
doi = {10.1088/1361-6463/aa9bd0},
journal = {Journal of Physics. D, Applied Physics},
number = 2,
volume = 51,
place = {United States},
year = {2017},
month = {12}
}

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Cited by: 5 works
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