Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations
Abstract
An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material. In particular, fundamental insights into the formation of the hexagonal lattices with alternating boron (B) and nitrogen (N) atoms could be exploited to control hBN lattice morphologies for targeted applications. Here, the preferred shapes and edge configurations of atomically smooth hBN on Ni(111) were investigated using molecular dynamics (MD) simulations, along with reactive force field (ReaxFF) developed to represent the Ni/B/N system and the lattice-building B–N bond formation. The obtained hBN lattices, from different B : N feed ratios, are able to confirm that hBN domain geometries can indeed be tuned by varying thermodynamic parameters (i.e., chemical potentials of N and B) – a finding that has only been predicted using quantum mechanical theories. Here, we also showed that the nitrogen fed to the system plays a more crucial role in dictating the size of hBN lattices. With an increase of the relative N content, the simulated hBN domain shapes also transition from equilateral triangles to hexagons, again, consistent with the anticipation based on Density Functional Theory (DFT) calculations. Hence, a plausible approach to acquire amore »
- Authors:
-
[1];
[1];
[1];
- Kansas State Univ., Manhattan, KS (United States)
- RxFF Consulting LLC, State College, PA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE; National Science Foundation (NSF); II–VI Foundation
- OSTI Identifier:
- 1529967
- Grant/Contract Number:
- AC02-05CH11231; 1538127; CHE-1726332; CNS-1006860; EPS-1006860; EPS-0919443
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nanoscale
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 12; Journal ID: ISSN 2040-3364
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Liu, Song, Comer, Jeffrey, van Duin, Adri C. T., van Duin, Diana M., Liu, Bin, and Edgar, James H. Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations. United States: N. p., 2019.
Web. doi:10.1039/c8nr10291k.
Liu, Song, Comer, Jeffrey, van Duin, Adri C. T., van Duin, Diana M., Liu, Bin, & Edgar, James H. Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations. United States. https://doi.org/10.1039/c8nr10291k
Liu, Song, Comer, Jeffrey, van Duin, Adri C. T., van Duin, Diana M., Liu, Bin, and Edgar, James H. Tue .
"Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations". United States. https://doi.org/10.1039/c8nr10291k. https://www.osti.gov/servlets/purl/1529967.
@article{osti_1529967,
title = {Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations},
author = {Liu, Song and Comer, Jeffrey and van Duin, Adri C. T. and van Duin, Diana M. and Liu, Bin and Edgar, James H.},
abstractNote = {An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material. In particular, fundamental insights into the formation of the hexagonal lattices with alternating boron (B) and nitrogen (N) atoms could be exploited to control hBN lattice morphologies for targeted applications. Here, the preferred shapes and edge configurations of atomically smooth hBN on Ni(111) were investigated using molecular dynamics (MD) simulations, along with reactive force field (ReaxFF) developed to represent the Ni/B/N system and the lattice-building B–N bond formation. The obtained hBN lattices, from different B : N feed ratios, are able to confirm that hBN domain geometries can indeed be tuned by varying thermodynamic parameters (i.e., chemical potentials of N and B) – a finding that has only been predicted using quantum mechanical theories. Here, we also showed that the nitrogen fed to the system plays a more crucial role in dictating the size of hBN lattices. With an increase of the relative N content, the simulated hBN domain shapes also transition from equilateral triangles to hexagons, again, consistent with the anticipation based on Density Functional Theory (DFT) calculations. Hence, a plausible approach to acquire a desired hBN nanostructure depends on careful control over the synthesis conditions, which now can benefit from reliable molecular simulations.},
doi = {10.1039/c8nr10291k},
journal = {Nanoscale},
number = 12,
volume = 11,
place = {United States},
year = {Tue Mar 05 00:00:00 EST 2019},
month = {Tue Mar 05 00:00:00 EST 2019}
}
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