arXiv subjects

Shou-Hang Bo

Publications and source records attributed to Shou-Hang Bo.

5 recordsLinked to original sources

arXiv2026

RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures

Large-scale molecular dynamics simulations of particle systems on multi-GPU architectures are often constrained by the computational and communication costs of nonbonded force evaluation. We present RBMD 2.0, a major new release of the random batch molecular dynamics package designed for cross-node multi-GPU simulations of large-scale systems. It combines the improved random batch Ewald method with three-dimensional domain decomposition and ghost-particle communication to accelerate multi-GPU nonbonded force evaluation, while the DTK CUDA framework facilitates portability across heterogeneous accelerator architectures. Numerical experiments on multiple benchmark systems demonstrate both the accuracy and efficiency of simulations with RBMD 2.0. For simulations involving up to hundreds of millions of particles across multiple accelerator devices, one achieves speedups ranging from severalfold to approximately two orders of magnitude in nonbonded force evaluation while exhibiting over $97.5\%$ weak-scaling behavior. These results demonstrate the promising nature of RBMD 2.0 as a computational engine for future exascale molecular dynamics simulations.

physics.comp-ph↗

arXiv2026

An AI-ready fine-tuning framework for accurate machine-learning interatomic potentials in solid-solid battery interfaces

Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate, data-efficient modeling. Herein, we propose an approach of fine-tuning with integrated replay and efficiency (FIRE), a general framework for universal machine-learning interatomic potentials by combining efficient configurational sampling with a replay-argumented continual strategy, achieving quantum-level accuracy at moderate cost. Across six solid-solid battery interface systems, FIRE consistently achieves root-mean-square errors in energy below 1 meV/atom and in force near 20 meV/angstrom, marking an order-of-magnitude improvement over existing models while requiring only 10% of the original datasets. In addition, the fine-tuned model successfully reproduces key mechanical and electrochemical properties of the materials, in close agreement with experimental data. The FIRE offers a generalizable and data-efficient approach for developing accurate interatomic potentials across diverse materials, enabling predictive simulations beyond the reach of first-principles methods.

cond-mat.mtrl-sci↗

arXiv2019

Photoacoustic Imaging of Lithium Metal Batteries

We demonstrate that photoacoustic microscopy (PAM) can be a potential novel imaging tool to investigate the Li metal dendrite growth, a critical issue leading to short circuit and even explosion of Li metal batteries. Our results suggest several advantages of PAM imaging of Li metal batteries: high resolution (micrometers), 3D imaging capability, deep penetration in a separator, and high contrast from bulk Li metal. Further, PAM has potential for in situ real-time imaging of Li metal batteries.

physics.app-ph↗

arXiv2017

Role of point defects in spinel Mg chalcogenide conductors

Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to self-discharge when used in an electrochemical storage device. Using first-principles calculations, we evaluate the energy of point defects as function of synthesis conditions and Fermi level to identify the origins of the undesired electronic conductivity. Our results suggest that Mg-vacancies and Mg-metal anti-sites (where Mg is exchanged with Sc or In) are the dominant point defects that can occur in the systems under consideration. While we find anion-excess conditions and slow cooling to likely create conditions for low electronic conductivity, the spinels are likely to exhibit significant $n$-type conductivity under anion-poor environments, which are often present during high temperature synthesis. Finally, we explore extrinsic aliovalent doping to potentially mitigate the electronic conductivity in these chalcogenide spinels. The computational strategy is general and can be easily extended to other solid electrolytes (and electrodes) to aid in the optimization of the electronic properties of the corresponding frameworks.

cond-mat.mtrl-sci↗

arXiv2017

Influence of inversion on Mg mobility and electrochemistry in spinels

Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first principles calculations and percolation theory, we explore the extent to which spinel inversion influences Mg$^{2+}$ ionic mobility in MgMn$_2$O$_4$ as a prototypical cathode, and MgIn$_2$S$_4$ as a potential solid electrolyte. We find that spinel inversion and the resulting changes of the local cation ordering give rise to both increased and decreased Mg$^{2+}$ migration barriers, along specific migration pathways, in the oxide as well as the sulfide. To quantify the impact of spinel inversion on macroscopic Mg$^{2+}$ transport, we determine the percolation thresholds in both MgMn$_2$O$_4$ and MgIn$_2$S$_4$. Furthermore, we analyze the impact of inversion on the electrochemical properties of the MgMn$_2$O$_4$ cathode via changes in the phase behavior, average Mg insertion voltages and extractable capacities, at varying degrees of inversion. Our results confirm that inversion is a major performance limiting factor of Mg spinels and that synthesis techniques or compositions that stabilize the well-ordered spinel structure are crucial for the success of Mg spinels in multivalent batteries.

cond-mat.mtrl-sci↗