Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions

Yang, Cheng; Zhang, Yugang; Bai, Jianming; Tong, Peng; Lin, Jianchao; Tong, Haiyun; Zhang, Lei; Wen, Wen; Zhang, Xingmin; Sun, Yuping

doi:10.1021/acs.inorgchem.8b02593

Title: Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti_1–xZr_xF_3+x (0.1 ≤ x ≤ 0.5) Solid Solutions

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Abstract

TiF₃ exhibits a rhombohedral to ReO₃-type cubic phase transformation at ~340 K. Here we report that, by introducing ZrF₄ into TiF₃, the cubic phase is stabilized at least down to 123 K in the Ti_1–xZr_xF_3+x compounds. All compounds exhibit low thermal expansion (LTE) between 123 and 623 K, and a nearly zero thermal expansion (ZTE) was obtained in Ti_0.7Zr_0.3F_3.3 (α_L = 0.91 ppm/K). The analysis of pair distribution function reveals that the cation-centered octahedra are partially changed to pentagonal bipyramids in Ti_1–xZr_xF_3+x due to the excess fluorines relative to the case of TiF₃. Therefore, the cooperative rotation of the polyhedra tends to be restricted, and the cubic phase is thus stabilized. The restrained polyhedral rotations compete against the lattice softening caused by the introduction of Zr⁴⁺, giving rise to the LTE. Lastly, our present strategy is applicable to other rhombohedral metal trifluorides for the design of new isotropic ZTE materials.

Authors:

^[1]; Zhang, Yugang ^[2]; Bai, Jianming ^[2]; Tong, Peng ^[1]; Lin, Jianchao ^[3]; Tong, Haiyun ^[1]; Zhang, Lei ^[3];

^[4]; Zhang, Xingmin ^[4]; Sun, Yuping ^[5]

Chinese Academy of Sciences, Hefei (People's Republic of China); Univ. of Science and Technology of China, Hefei (People's Republic of China)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Chinese Academy of Sciences, Hefei (People's Republic of China)
Chinese Academy of Sciences, Shanghai (China)
Chinese Academy of Sciences, Hefei (People's Republic of China); Chinese Academy of Sciences, Hefei (People's Republic of China)

Publication Date:: Wed Oct 31 00:00:00 EDT 2018

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1487256

Report Number(s):: BNL-209761-2018-JAAM
Journal ID: ISSN 0020-1669

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 57; Journal Issue: 22; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Yang, Cheng, Zhang, Yugang, Bai, Jianming, Tong, Peng, Lin, Jianchao, Tong, Haiyun, Zhang, Lei, Wen, Wen, Zhang, Xingmin, and Sun, Yuping. Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.inorgchem.8b02593.

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                    Yang, Cheng, Zhang, Yugang, Bai, Jianming, Tong, Peng, Lin, Jianchao, Tong, Haiyun, Zhang, Lei, Wen, Wen, Zhang, Xingmin, & Sun, Yuping. Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions.  United States.  https://doi.org/10.1021/acs.inorgchem.8b02593

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                    Yang, Cheng, Zhang, Yugang, Bai, Jianming, Tong, Peng, Lin, Jianchao, Tong, Haiyun, Zhang, Lei, Wen, Wen, Zhang, Xingmin, and Sun, Yuping. Wed .  
"Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions".  United States.  https://doi.org/10.1021/acs.inorgchem.8b02593.  https://www.osti.gov/servlets/purl/1487256.

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@article{osti_1487256,

  title        = {Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions},

  author       = {Yang, Cheng and Zhang, Yugang and Bai, Jianming and Tong, Peng and Lin, Jianchao and Tong, Haiyun and Zhang, Lei and Wen, Wen and Zhang, Xingmin and Sun, Yuping},

  abstractNote = {TiF3 exhibits a rhombohedral to ReO3-type cubic phase transformation at ~340 K. Here we report that, by introducing ZrF4 into TiF3, the cubic phase is stabilized at least down to 123 K in the Ti1–xZrxF3+x compounds. All compounds exhibit low thermal expansion (LTE) between 123 and 623 K, and a nearly zero thermal expansion (ZTE) was obtained in Ti0.7Zr0.3F3.3 (αL = 0.91 ppm/K). The analysis of pair distribution function reveals that the cation-centered octahedra are partially changed to pentagonal bipyramids in Ti1–xZrxF3+x due to the excess fluorines relative to the case of TiF3. Therefore, the cooperative rotation of the polyhedra tends to be restricted, and the cubic phase is thus stabilized. The restrained polyhedral rotations compete against the lattice softening caused by the introduction of Zr4+, giving rise to the LTE. Lastly, our present strategy is applicable to other rhombohedral metal trifluorides for the design of new isotropic ZTE materials.},

  doi          = {10.1021/acs.inorgchem.8b02593},

  journal      = {Inorganic Chemistry},

  number       = 22,

  volume       = 57,

  place        = {United States},

  year         = {Wed Oct 31 00:00:00 EDT 2018},

  month        = {Wed Oct 31 00:00:00 EDT 2018}

}

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Title: Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti1–xZrxF3+x (0.1 ≤ x ≤ 0.5) Solid Solutions

Abstract

Citation Formats

Title: Isotropic Low Thermal Expansion over a Wide Temperature Range in Ti_1–xZr_xF_3+x (0.1 ≤ x ≤ 0.5) Solid Solutions