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
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.
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).
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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Near-zero thermal expansion in β-CuZnV2O7 in a large temperature range Yaguang Hao(郝亚光), Hengli Xie(谢恒立), Gaojie Zeng(曾高杰), Huanli Yuan(袁焕丽), Yangming Hu(胡杨明), Juan Guo(郭娟), Qilong Gao(高其龙), Mingju Chao(晁明举), Xiao Ren(任霄), and Er-Jun Liang(梁二军). Chin. Phys. B, 2022, 31(4): 046502.
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