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First-principles study of structural, elastic, electronic and optical properties of RDX under pressure

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posted on 15.02.2020 by Sheng-Hai Zhu, Han Qin, Wei Zeng, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu, Ruo-Xi Li, Yun-Dan Gan

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.

Funding

This work was supported by the National Natural Science Foundation of China [grant number 11574254], the Fundamental Research Funds for the Central Universities [grant number 2682019LK07], the fund of the State Key Laboratory of Solidification Processing in NWPU [grant number SKLSP201843], the Doctoral Innovation Fund Program of Southwest Jiaotong University [grant number D-CX201735], the Doctoral Students Top-notch Innovative Talent Cultivation of Southwest Jiaotong University, the 18th Key Laboratory Open Project of Southwest Jiaotong University [grant number ZD201918082].

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