Details
| Original language | English |
|---|---|
| Pages (from-to) | 27405-27413 |
| Number of pages | 9 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 18 |
| Issue number | 39 |
| Publication status | Published - 2016 |
Abstract
Keywords
- cond-mat.mtrl-sci, physics.comp-ph
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Physical Chemistry Chemical Physics, Vol. 18, No. 39, 2016, p. 27405-27413.
Research output: Contribution to journal › Article › Research
}
TY - JOUR
T1 - Mechanical responses of borophene sheets
T2 - A first-principles study
AU - Mortazavi, B
AU - Rahaman, O
AU - Dianat, A
AU - Rabczuk, T
N1 - Publisher Copyright: © 2016 the Owner Societies.
PY - 2016
Y1 - 2016
N2 - Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.
AB - Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.
KW - cond-mat.mtrl-sci
KW - physics.comp-ph
UR - http://www.scopus.com/inward/record.url?scp=84991105124&partnerID=8YFLogxK
U2 - 10.1039/C6CP03828J
DO - 10.1039/C6CP03828J
M3 - Article
VL - 18
SP - 27405
EP - 27413
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 39
ER -