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

Qing Peng^*
, Rahul
, Guangyu Wang
, Gui Rong Liu
, Stefan Grimme
, Suvranu De

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

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.

Original language	English
Pages (from-to)	5896-5903
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	119
Issue number	18
DOIs	https://doi.org/10.1021/acs.jpcb.5b00083
State	Published - 7 May 2015
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1021/acs.jpcb.5b00083

Cite this

@article{570d17797d1a4c10a90b97ba005fde42,

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.",

author = "Qing Peng and Rahul and Guangyu Wang and Liu, \{Gui Rong\} and Stefan Grimme and Suvranu De",

note = "Publisher Copyright: {\textcopyright} 2015 American Chemical Society.",

year = "2015",

month = may,

day = "7",

doi = "10.1021/acs.jpcb.5b00083",

language = "English",

volume = "119",

pages = "5896--5903",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "18",

}

TY - JOUR

T1 - Predicting elastic properties of β-HMX from first-principles calculations

AU - Peng, Qing

AU - Rahul,

AU - Wang, Guangyu

AU - Liu, Gui Rong

AU - Grimme, Stefan

AU - De, Suvranu

PY - 2015/5/7

Y1 - 2015/5/7

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84928947716

U2 - 10.1021/acs.jpcb.5b00083

DO - 10.1021/acs.jpcb.5b00083

M3 - Article

AN - SCOPUS:84928947716

SN - 1520-6106

VL - 119

SP - 5896

EP - 5903

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 18

ER -

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

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this