Predicting Elastic Properties of β-HMX from First-Principles Calculations

被引：31
作者：
Peng, Qing [1 ]
Rahul [1 ]
Wang, Guangyu [2 ]
Liu, Gui-Rong [2 ]
Grimme, Stefan [3 ]
De, Suvranu [1 ]
机构：
[1] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA
[2] Univ Cincinnati, Sch Aerosp Syst, Cincinnati, OH 45221 USA
[3] Univ Bonn, Mulliken Ctr Theoret Chem, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2015年 / 119卷 / 18期
关键词：
GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS; MECHANICAL-PROPERTIES; PHASE-TRANSITIONS; CRYSTAL STRUCTURE; OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE; STATE;
D O I：
10.1021/acs.jpcb.5b00083
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We investigate the performance of van der Waals (vdW) functions in predicting the elastic constants of beta cyclotetramethylene tetranitramine (HMX) energetic molecular crystals using density functional theory (DFT) calculations. We confirm that the accuracy of the elastic constants is significantly improved using the vdW corrections with environment-dependent C-6 together with PBE and revised PBE exchange-correlation functionals. The elastic constants obtained using PBE-D3(0) calculations yield the most accurate mechanical response of beta-HMX when compared with experimental stress-strain data. Our results suggest that PBE-D3 calculations are reliable in predicting the elastic constants of this material.
引用
收藏
页码：5896 / 5903
页数：8
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