title: Predicting elastic properties of β-HMX from first-principles calculations.
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.
authors.affiliation: †Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
authors.forename: Qing
authors.initials: Q
authors.lastname: Peng
authors.affiliation: †Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
authors.lastname: Rahul
authors.affiliation: ‡School of Aerospace Systems, University of Cincinnati, Cincinnati, Ohio 45221, United States.
authors.forename: Guangyu
authors.initials: G
authors.lastname: Wang
authors.affiliation: ‡School of Aerospace Systems, University of Cincinnati, Cincinnati, Ohio 45221, United States.
authors.forename: Gui-Rong
authors.initials: GR
authors.lastname: Liu
authors.affiliation: ¶Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstrasse 4, 53115 Bonn, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme
authors.affiliation: †Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
authors.forename: Suvranu
authors.initials: S
authors.lastname: De