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Citation: S. Mukhopadhyay, S.K. Dinda, and S. Pal (2025), "Development of a force-matched embedded-atom method (EAM) potential for rhodium-barium alloy system", Philosophical Magazine, 1–22. DOI: 10.1080/14786435.2025.2570919.Abstract: An embedded-atom method (EAM) potential for the Rhodium-Barium (Rh-Ba) alloy system has been parameterised. Computational research on the C15 laves phase compound BaRh2 has been carried out to shape it in critical functional and structural applications. This compound is a type-II superconductor with strong electron–phonon coupling strength. Firstly, the force-matching approach has been used to parameterise the EAM potential, and then the optimisation procedure on converged density-functional theory (DFT) data sets has been carried out to make an appropriate and reliable potential for the Rh-Ba alloy system. A list of fundamental properties, such as density, cohesive energy, elastic properties, thermal expansion coefficient, surface energy, and point defect formation energy, has been examined through molecular dynamics (MD) simulation using the developed EAM potential and validated with DFT-based analysis in order to investigate the accuracy and performance of the potential. A good match between MD and DFT analysis has been found. Thereafter, the EAM potential has been implemented in MD simulation in order to investigate lattice thermal conductivity and diffusional characteristics of the BaRh2 crystal. Diffusion in the crystal lattice is governed by Rh atoms. Phase stability investigation at different temperatures reveals that the hexagonal BaRh phase is most stable. Besides this, the melting points of the above-mentioned alloy system at different compositions are calculated. Slight deviations in the determination of melting points have been reported. X-ray diffraction (XRD) spectra and radial distribution characteristics of the BaRh2 crystal have been additionally presented here to provide further insights into the C15 crystal structure.
Notes: This EAM potential is useful for describing different physical and thermal characteristics of the Rh-Ba alloy system. In the mentioned paper, diffusional characteristics, phase stability predictions, and melting points calculations are reported.
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LAMMPS pair_style eam/alloy (2025--Mukhopadhyay-S--Ba-Rh--LAMMPS--ipr1)See Computed Properties
Notes: This file was provided by Sankhasubhra Mukhopadhyay on Oct 15, 2025.
File(s):
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.
