| Autor: |
Chunyan, Wang, Dahu, Chang, Qilong, Gao, Chengyan, Liu, Qinggao, Wang, Xiaowei, Huang, Yu, Jia |
| Rok vydání: |
2020 |
| Zdroj: |
Physical chemistry chemical physics : PCCP. 22(33) |
| ISSN: |
1463-9084 |
| Popis: |
Designing negative thermal expansion (NTE) materials with a larger NTE coefficient and a wider temperature window is a great challenge nowadays, leading to the limitation of existing NTE materials such that only about 150 kinds of NTE materials have been discovered since 1996. Here, using first-principles calculations combined with the quasi-harmonic approximation (QHA), we find that the synergistic effect of different vibrational modes can significantly enhance the NTE in open framework compounds. We systematically investigate the NTE properties of the M |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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