DOI: 10.5281/zenodo.11037079
title: Growth of hexagonal boron nitride from molten nickel solutions: a reactive molecular dynamics study

description: Authors: Amin Ahmadisharaf and Jeffrey Comer

Publication: Amin Ahmadisharaf, Bin Liu, James H. Edgar, and Jeffrey Comer (2025) Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study. ACS Applied Materials & Interfaces. doi.org/10.1021/acsami.4c16991

Funding: Department of Energy Office of Science, grant DE-SC0021264, https://pamspublic.science.energy.gov/WebPAMSExternal/Interface/Common/ViewPublicAbstract.aspx?rv=5e6ffff5-0daa-47e8-a3d0-20f594b7bfb8&rtc=24&PRoleId=10

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This data set for the manuscript entitled "Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study" includes all files needed to run and analyze the simulations described in the this manuscript in the molecular dynamics software LAMMPS, as well as the output of the simulations. The files are organized into directories corresponding to the figures of the main text. They include force field parameter files (in ReaxFF format), LAMMPS configuration files (*.in), ReaxFF control files (*.control), LAMMPS log files (*.log), and LAMMPS output including restart files (in binary LAMMPS format) and trajectories in dcd format (downsampled to 12.5 or 25 ps per frame) and also PDB and PSF files are useful for visualization with VMD. Analysis is performed by python and shell scripts (Bash-compatible) that call VMD Tcl scripts or python scripts. These scripts and their output are also included.

The species analysis is performed by the VMD Tcl script "Figure3/analysis/count_hBN_species_NNB_BN.tcl" using the parameters given in "Figure3/analysis/doCount.sh".

The directory contents are as follows.

--------------------------------------------------------------Figure-1: Parallel tempering simulations of the boron-nickel system and calculation of the boron concentration along the z-dimension of the nickel slab.

The analysis of the boron concentration profile is performed by the VMD Tcl scripts calcRatioZRef.tcl and calcConcZRef.tcl using the parameters given in "Figure1/analysis/step3_conc_profile.sh". Also, the reorganization of the parallel tempering trajectories into frames at a single temperature is performed by the VMD Tcl script extractReplicaFrames.tcl based on "Figure1/analysis/step1_sort_frames.sh".

--------------------------------------------------------------Figure-2: Simulation of hBN sheet growth at 1750 K and calculation of largest cluster.

--------------------------------------------------------------Figure-3: Simulations of different boron-to-nickel ratios at varying nitrogen pressures at 1750 K and the calculation of the largest hBN cluster formed under different scenarios. The suffixes "liu", "long_liu", and "low_liu" correspond to pressures of 100.0, 50.0, and 25.0 atm respectively.

The analysis of hBN clusters is performed by the VMD Tcl script "Figure3/analysis/" using the parameters given in "Figure3/analysis/doCount.sh". The related simulations files and outputs for panel A in this figure are located in Figure 5 directory.

--------------------------------------------------------------Figure-4: Recognition and counting the different boron-nitrogen motifs in the simulation was performed in Figure 2.

The related simulations files and outputs for panel B and C in this figure are located in Figure 5 directory.

--------------------------------------------------------------Figure-5: Simulation of the temperature effect on hBN growth, and recognition and counting of the different boron-nitrogen motifs at 1750, 1800, 1900, 2000, 2200, and 2700 K.. 

--------------------------------------------------------------Figure-6: Recognition of existing motifs for nitrogen atoms in the growth path of hBN and calculation of the probabilities of transitions between different motifs across all nitrogen atoms.

The related simulations files and outputs for all panels in this figure are located in Figure 5 directory.

--------------------------------------------------------------Figure-7: Comparing the ReaxFF and ab initio simulations of small B-N motifs(B--N--B and B--N) in a nickel slab and calculation of bond lengths and angle values.

--------------------------------------------------------------Figure-8: Diffusion simulations of four different systems at 1800 K: nickel with a single B atom, nickel with a single N atom, nickel with a free B-N-B molecule, and nickel with a small hBN sheet and Mean Squared Displacement (MSD) values were calculated and compared to assess the surface mobility of the different particles.