| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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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.
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Received: 20 December 2020
Revised: 01 February 2021
Accepted manuscript online: 05 February 2021
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PACS:
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65.40.De
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(Thermal expansion; thermomechanical effects)
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61.66.-f
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(Structure of specific crystalline solids)
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71.30.+h
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(Metal-insulator transitions and other electronic transitions)
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61.72.jd
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(Vacancies)
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| Fund: 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). |
Corresponding Authors:
Qilong Gao, Yu Jia
E-mail: qilonggao@zzu.edu.cn;jiayu@henu.edu.cn
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Cite this article:
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 2021 Chin. Phys. B 30 056501
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