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Citation: S. Bose, M. Rajendiran, and B. D’Aguanno (2026), "On the microscopic description of sublimation and sublimation-driven melting in gold nanoparticles", Nanoscale. DOI: 10.1039/d6nr01124a.Abstract: High temperature, high vacuum in situ experiments on gold nanoparticles repeatedly reveal an inherently non-equilibrium evolution characterised by surface atom ejection (sublimation), shrinkage, a solid-to-liquid transition (melting) after sufficient mass loss, and evaporation of the resulting droplet until disappearance. Existing theoretical and simulation descriptions of this non-equilibrium sequence rely on the assumptions of homogeneous equilibrium thermodynamics and therefore fail to clearly identify the structural and dynamical changes that accompany the observed transitions. In this work, we establish a molecular dynamics (MD) framework that reproduces both the experimental setup and phase evolution, and identifies where and when sublimation and melting occur. From the generated MD trajectories, we extract: distribution, correlation and displacement functions, density profiles, kind of atomic motion in each nanoparticle shell. This information and the analysis thereof allow the reproduction of the experimental sequence of phase transitions and the determination of both the sublimation onset temperature and the temperature at which the melting process is complete, in quantitative agreement with experiment. The results demonstrate the importance of an appropriate choice of interaction potential and provide a numerical framework that can be extended and applied to other materials.
Notes: Sankhadeep Bose notes "The potential was developed to reproduce the experimentally observed non-equilibrium sequence of sublimation and sublimation-driven melting in Au nanoparticles under high vacuum, and was parametrised by fitting to the experimental pair distribution function of liquid Au."
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LAMMPS pair_style morse (2026--Bose-S--Au--LAMMPS--ipr1)See Computed Properties
Notes: The parameters and usage notes were provided by Sankhadeep Bose on July 4, 2026.
File(s): Parameters:D0 (eV): 0.190
α (Å^-1): 1.66136
r0 (Å): 2.9032
rc (Å): 10.0
"pair_modify shift yes"
Implementation Information
Diatom Energy vs. Interatomic Spacing
Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.
The calculation method used is available as the iprPy diatom_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
Notes and Disclaimers:
- These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
- As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
- NIST disclaimer
Version Information:
- 2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
- 2019-08-07. Plots added.
Click on plot to load interactive version
Click on plot to load interactive version
Cohesive Energy vs. Interatomic Spacing
Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.
The calculation method used is available as the iprPy E_vs_r_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
Notes and Disclaimers:
- These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
- The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
- NIST disclaimer
Version Information:
- 2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
- 2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
- 2019-04-26. Results for hcp, double hcp, α-As and L10 prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
- 2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
- 2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
- 2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
- 2016-04-07. Plots for elemental structures added.
