使用含范德华修正的密度泛函研究含能分子晶体的弹性性质
Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections.
作者信息
Fedorov Igor A, Nguyen Chuong V, Prosekov Alexander Y
机构信息
Kemerovo State University, Krasnaya 6, 650000 Kemerovo, Russia.
Department of Materials Science and Engineering, Le Quy Don Technical University, Hanoi 100000, Vietnam.
出版信息
ACS Omega. 2020 Dec 23;6(1):642-648. doi: 10.1021/acsomega.0c05152. eCollection 2021 Jan 12.
We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with the experimental data. Among the crystals studied in this work, FOX7 had the lowest compressibility value of 0.0034 GPa and had the highest anisotropy. Crystalline pentaerythritol tetranitrate had almost isotropic mechanical properties.
我们在包含范德华相互作用的密度泛函理论框架（DFT-D3(BJ) 和 rev-vdW-DF2）内研究了晶体含能材料的弹性性质。计算了完整的弹性常数集。计算得到的参数与实验数据吻合良好。在本工作所研究的晶体中，FOX7 的压缩率最低，为 0.0034 GPa，且各向异性最高。结晶季戊四醇四硝酸酯具有几乎各向同性的力学性质。
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