Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Song Liu, Jeffrey Comer, Adri Van Duin, Diana M. Van Duin, Bin Liu, James H. Edgar

Research output: Contribution to journalArticle

1 Citation (Scopus)

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. In this study, 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.

Original languageEnglish (US)
Pages (from-to)5607-5616
Number of pages10
JournalNanoscale
Volume11
Issue number12
DOIs
StatePublished - Mar 28 2019

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Boron nitride
Nickel
Molecular dynamics
Computer simulation
Nitrogen
Boron
Functional materials
boron nitride
Chemical potential
Density functional theory
Nanostructures
Nucleation
Thermodynamics
Atoms
Geometry
Substrates

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Liu, Song ; Comer, Jeffrey ; Van Duin, Adri ; 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. In: Nanoscale. 2019 ; Vol. 11, No. 12. pp. 5607-5616.
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Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations. / Liu, Song; Comer, Jeffrey; Van Duin, Adri; Van Duin, Diana M.; Liu, Bin; Edgar, James H.

In: Nanoscale, Vol. 11, No. 12, 28.03.2019, p. 5607-5616.

Research output: Contribution to journalArticle

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