• Citation: P.S. Dutta, A. Koneru, A. Muhammed, H. Chan, K. Balasubramanian, S. Manna, T. Loeffler, K. Sasikumar, P. Darancet, and S.K.R.S. Sankaranarayanan (2026), "Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene", The Journal of Physical Chemistry C 130(12), 4584–4595. DOI: 10.1021/acs.jpcc.5c08318.
    Abstract: Bismuthene is a heavy 2D material whose strong spin-orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. In this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations- our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

    Notes: This potential was developed to simulate the 2D phase bismuthene.

  • LAMMPS pair_style tersoff (2026--Dutta-P-S--Bi--LAMMPS--ipr1)
    See Computed Properties
    Notes: This file was provided by Partha Sarathi Dutta on April 2, 2026.
    File(s):
Date Created: October 5, 2010 | Last updated: April 08, 2026