中国物理B ›› 2022, Vol. 31 ›› Issue (6): 66501-066501.doi: 10.1088/1674-1056/ac6019

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Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)4

Chunyan Wang(王春艳)1,2,3, Qilong Gao(高其龙)1,†, Andrea Sanson4, and Yu Jia(贾瑜)2,3   

  1. 1 Key Laboratory of Materials Physics of Ministry of Education, International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China;
    2 Key Laboratory of Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, Kaifeng 475004, China;
    3 Key Laboratory for Quantum Materials and Center for Topological Functional Materials, Henan University, Kaifeng 475004, China;
    4 Department of Physics and Astronomy, University of Padova, Padova I-35131, Italy
  • 收稿日期:2022-01-29 修回日期:2022-02-26 接受日期:2022-03-23 出版日期:2022-05-17 发布日期:2022-05-26
  • 通讯作者: Qilong Gao E-mail:qilonggao@zzu.edu.cn
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant Nos. 22071221, 21905252, and 11774078), Natural Science Foundation of Henan Province, China (Grant No. 212300410086), and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (No. 10094100510025). All calculations were supported by National Supercomputing Center in Zhengzhou.

Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)4

Chunyan Wang(王春艳)1,2,3, Qilong Gao(高其龙)1,†, Andrea Sanson4, and Yu Jia(贾瑜)2,3   

  1. 1 Key Laboratory of Materials Physics of Ministry of Education, International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China;
    2 Key Laboratory of Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, Kaifeng 475004, China;
    3 Key Laboratory for Quantum Materials and Center for Topological Functional Materials, Henan University, Kaifeng 475004, China;
    4 Department of Physics and Astronomy, University of Padova, Padova I-35131, Italy
  • Received:2022-01-29 Revised:2022-02-26 Accepted:2022-03-23 Online:2022-05-17 Published:2022-05-26
  • Contact: Qilong Gao E-mail:qilonggao@zzu.edu.cn
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant Nos. 22071221, 21905252, and 11774078), Natural Science Foundation of Henan Province, China (Grant No. 212300410086), and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (No. 10094100510025). All calculations were supported by National Supercomputing Center in Zhengzhou.

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摘要： The control of thermal expansion is essential in applications where thermal stability is required from fiber optics coatings, high performance fuel cell cathodes to tooth fillings. Negative thermal expansion (NTE) materials, although rare, are fundamental for this purpose. This work focuses on studying tetracyanidoborate salt CuB(CN)4, an interesting cubic-structure material that displays large isotropic NTE. A joint study of synchrotron x-ray diffraction, temperature-dependent Raman spectroscopy, and lattice dynamics calculations was conducted, showing that not only low-frequency optical modes (transverse thermal vibrations of N and C atoms) but also the acoustic modes (the vibrations of Cu atoms as a collective torsion of the neighboring atoms), contribute to NTE. As a result, new insights were gained into the NTE mechanism of CuB(CN)4 and related framework materials.

关键词: negative thermal expansion, Prussian blue analogues, crystal structure, phonons

Abstract: The control of thermal expansion is essential in applications where thermal stability is required from fiber optics coatings, high performance fuel cell cathodes to tooth fillings. Negative thermal expansion (NTE) materials, although rare, are fundamental for this purpose. This work focuses on studying tetracyanidoborate salt CuB(CN)4, an interesting cubic-structure material that displays large isotropic NTE. A joint study of synchrotron x-ray diffraction, temperature-dependent Raman spectroscopy, and lattice dynamics calculations was conducted, showing that not only low-frequency optical modes (transverse thermal vibrations of N and C atoms) but also the acoustic modes (the vibrations of Cu atoms as a collective torsion of the neighboring atoms), contribute to NTE. As a result, new insights were gained into the NTE mechanism of CuB(CN)4 and related framework materials.

Key words: negative thermal expansion, Prussian blue analogues, crystal structure, phonons

中图分类号:  (Thermal expansion; thermomechanical effects)

  • 65.40.De
61.66.Fn (Inorganic compounds) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion) 78.30.-j (Infrared and Raman spectra)