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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.
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页数:11
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