First-principles study of structural,elastic, electronic and optical properties of RDX under pressure |
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| Authors: | Sheng-Hai Zhu Wei Zeng Fu-Sheng Liu Bin Tang |
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| Institution: | 1. School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu, People’s Republic of China;2. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, People’s Republic of China  https://orcid.org/0000-0001-7863-8651;3. Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China;4. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, People’s Republic of China;5. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, People’s Republic of China |
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| Abstract: | ABSTRACT The influences of pressure on structural, elastic, electronic and optical properties of α-RDX under pressure from 0 to 40?GPa have been investigated by performing first-principles calculations. The obtained structural parameters based on the GGA-PBE+G calculations are consistent with previous experimental values. The results of B/G, C12-C44 and Poisson's ratio show that α-RDX has changed to ductility under pressure between 0 and 5?GPa. The obvious rotation of NO2 group in the equatorial position appears, especially in the range of pressure from 10 to 15?GPa, which influences the elastic and mechanical properties of α-RDX. Moreover, we find that the electrons of α-RDX become more active under higher pressure by comparing the curves of DOS under different pressure. Furthermore, the anisotropy of optical properties under different pressures has been shown. |
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| Keywords: | RDX first-principles calculations mechanical properties electronic structure optical properties |
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![ORCID Icon]({"type":"image","src":"/templates/jsp/images/orcid.png"} "ORCID Icon")
https://orcid.org/0000-0001-7863-8651;3. Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China;4. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, People’s Republic of China;5. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, People’s Republic of China