Negative thermal expansion in NbF3 and NbOF2: A comparative theoretical study

doi:10.1088/1674-1056/abe376

中国物理B ›› 2021, Vol. 30 ›› Issue (5): 56501-056501.doi: 10.1088/1674-1056/abe376

Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study

Mingyue Zhang(张明月)¹, Chunyan Wang(王春艳)^1,2, Yinuo Zhang(张一诺)¹, Qilong Gao(高其龙)^1,†, and Yu Jia(贾瑜)^2,1,‡

1 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, Henan 475001, China

收稿日期:2020-12-20 修回日期:2021-02-01 接受日期:2021-02-05 出版日期:2021-05-14 发布日期:2021-05-14
通讯作者: Qilong Gao, Yu Jia E-mail:qilonggao@zzu.edu.cn;jiayu@henu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11774078 and 21905252), China Postdoctoral Science Foundation (Grant No. 2019M652558), and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 10094100510025).

Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study

Mingyue Zhang(张明月)¹, Chunyan Wang(王春艳)^1,2, Yinuo Zhang(张一诺)¹, Qilong Gao(高其龙)^1,†, and Yu Jia(贾瑜)^2,1,‡

1 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, Henan 475001, China

Received:2020-12-20 Revised:2021-02-01 Accepted:2021-02-05 Online:2021-05-14 Published:2021-05-14
Contact: Qilong Gao, Yu Jia E-mail:qilonggao@zzu.edu.cn;jiayu@henu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11774078 and 21905252), China Postdoctoral Science Foundation (Grant No. 2019M652558), and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 10094100510025).

摘要/Abstract

摘要： Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here, the negative thermal expansion of NbF₃ and NbOF₂ was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation (QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in NbOF₂, thus weakening the transverse vibration of F and O in NbOF₂, compared with the case of NbF₃. In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms. The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.

关键词: negative thermal expansion, fluorides, lattice dynamics calculation, average atomic volume, negative Grüneisen parameters

Abstract: Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here, the negative thermal expansion of NbF₃ and NbOF₂ was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation (QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in NbOF₂, thus weakening the transverse vibration of F and O in NbOF₂, compared with the case of NbF₃. In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms. The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.

Key words: negative thermal expansion, fluorides, lattice dynamics calculation, average atomic volume, negative Grüneisen parameters

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

65.40.De

61.66.-f (Structure of specific crystalline solids) 71.30.+h (Metal-insulator transitions and other electronic transitions) 61.72.jd (Vacancies)

Mingyue Zhang(张明月), Chunyan Wang(王春艳), Yinuo Zhang(张一诺), Qilong Gao(高其龙), and Yu Jia(贾瑜). Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study[J]. 中国物理B, 2021, 30(5): 56501-056501.

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Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study

Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study

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