Transforming Thermal Expansion from Positive to Negative: The Case of Cubic Magnetic Compounds of (Zr,Nb)Fe2

Song, Yuzhu; Sun, Qiang; Yokoyama, Toshihiko; Zhu, Huihui; Li, Qiang; Huang, Rongjin; Ren, Yang; Huang, Qingzhen; Xing, Xianran; Chen, Jun

doi:10.1021/acs.jpclett.9b03880

Transforming Thermal Expansion from Positive to Negative: The Case of Cubic Magnetic Compounds of (Zr,Nb)Fe₂

Journal Article · Wed Feb 19 00:00:00 EST 2020 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.9b03880· OSTI ID:1756069

Song, Yuzhu ^[1]; Sun, Qiang ^[2]; ^[3]; Zhu, Huihui ^[4]; Li, Qiang ^[1]; ^[5]; ^[6]; Huang, Qingzhen ^[7]; ^[1]; ^[1]

Univ. of Science and Technology, Beijing (China)
Zhengzhou Univ. (China)
National Inst. of Natural Sciences (NINS), Okazaki (Japan). Inst. for Molecular Sciences
Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials
Chinese Academy of Sciences (CAS), Beijing (China). Key Lab. of Cryogenics
Argonne National Lab. (ANL), Argonne, IL (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research

Negative thermal expansion (NTE) is an intriguing property for not only fundamental studies but also technological applications. However, few NTE materials are available compared with the huge amount of positive thermal expansion materials. The discovery of new NTE materials remains challenging. In this paper, we report a chemical modification strategy to transform thermal expansion from positive to negative in cubic magnetic compounds of (Zr,Nb)Fe₂ by tuning the magnetic exchange interaction. Furthermore, an isotropic zero thermal expansion can be established in Zr_0.8Nb_0.2Fe₂ (α₁ = 1.4 x 10^-6 K^-1, 3-470 K) over a broad temperature range that is even wider than that of the prototype Invar alloy of Fe_0.64Ni_0.36. The NTE of (Zr,Nb)Fe₂ is originated from the weakened magnetic exchange interaction and the increased d electrons of Fe by the Nb chemical substitution, so that the magnetovolume effect overwhelms the contribution of anharmonic lattice vibration.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Fundamental Research Funds for the Central Universities; National Natural Science Foundation of China (NNSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1756069

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 5 Vol. 11; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
first-principles calculations
magnetic exchange interaction
magnetovolume effect
negative thermal expansion
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Transforming Thermal Expansion from Positive to Negative: The Case of Cubic Magnetic Compounds of (Zr,Nb)Fe2

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Transforming Thermal Expansion from Positive to Negative: The Case of Cubic Magnetic Compounds of (Zr,Nb)Fe₂