Constructing and Evaluating Machine-Learned Interatomic Potentials for Li-Based Disordered Rocksalts.

Lithium-based disordered rocksalts (LDRs), which are an important class of positive electrode materials that can increase the energy density of current Li-ion batteries, represent a significantly complex chemical and configurational space for conventional density functional theory (DFT)-based high-throughput screening approaches. Notably, atom-centered machine-learned interatomic potentials (MLIPs) are a promising pathway to accurately model the potential energy surface of highly disordered chemical spaces, such as LDRs, where the performance of such MLIPs has not been rigorously explored yet. Here, we represent a comprehensive evaluation of the accuracy, transferability, and ease of training of five atom-centered MLIPs, including the artificial neural network potentials developed by the atomic energy network (AENET), the Gaussian approximation potential (GAP), the spectral neighbor analysis potential (SNAP) and its quadratic extension (qSNAP), and the moment tensor potential (MTP), in modeling a 11-component LDR chemical space.

Investigation of unified impact of Ti adatom and N doping on hydrogen gas adsorption capabilities of defected graphene sheets.

In this work, we studied the hydrogen adsorption capabilities of functionalized graphene sheets containing a variety of defects (D-G) via molecular dynamics (MD) simulations that govern the mechanisms involved in hydrogen adsorption. Specifically, the graphene sheets containing monovacancy (MV), Stone-Wales (SW), and multiple double vacancy (DV) defects were functionalized with Ti and N atoms to enhance their hydrogen adsorption capacity. We measured the adsorption capacities of the N-/D-G sheets with varying concentrations of Ti adatoms at 300 K and 77 K temperatures and various pressures.

Effect of carbon doping on electromechanical response of boron nitride nanosheets.

The electromechanical response of hexagonal-boron nitride nanosheets (h-BNSs) was studied via molecular dynamics simulations (MDS) with a three-body Tersoff potential force field using a charge-dipole (C-D) potential model. Carbon (C)-doped h-BNSs with triangular, trapezoidal and circular pores were considered. The elastic and piezoelectric coefficients of h-BNSs under tension and shear loading conditions were determined.

Transversely isotropic elastic properties of multi-walled boron nitride nanotubes under a thermal environment.

The temperature-dependent transversely isotropic elastic properties of multi-walled boron nitride nanotubes (MWBNNTs) were determined using molecular dynamics simulations with a three-body Tersoff potential force field. These elastic properties were calculated by applying the four different loading conditions on MWBNNTs: uniaxial tension, torsional moment, in-plane biaxial tension and in-plane shear. The effect of chirality, number of layers and aspect ratio (AR) were taken into consideration.