Predicting elastic properties of β-HMX from first-principles calculations

Qing Peng; Rahul; Guangyu Wang; Gui-Rong Liu; Stefan Grimme; Suvranu De

doi:10.1021/acs.jpcb.5b00083

Predicting elastic properties of β-HMX from first-principles calculations

J Phys Chem B. 2015 May 7;119(18):5896-903. doi: 10.1021/acs.jpcb.5b00083. Epub 2015 Apr 23.

Authors

Qing Peng¹, Rahul¹, Guangyu Wang², Gui-Rong Liu², Stefan Grimme³, Suvranu De¹

Affiliations

¹ †Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
² ‡School of Aerospace Systems, University of Cincinnati, Cincinnati, Ohio 45221, United States.
³ ¶Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstrasse 4, 53115 Bonn, Germany.

PMID: 25906053
DOI: 10.1021/acs.jpcb.5b00083

Abstract

We investigate the performance of van der Waals (vdW) functions in predicting the elastic constants of β 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 C6 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 β-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.