Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties

Abstract

The development of novel materials has challenges besides their synthesis. Materials such as novel MXenes are difficult to probe experimentally due to their reduced size and low stability under ambient conditions. Quantum mechanics and molecular dynamics simulations have been valuable options for material properties determination. However, computational materials scientists may still have difficulty finding specific force field models for their simulations. Force fields are usually hard to parametrize, and their parameters’ determination is computationally expensive. We show the Lennard-Jones (2-body interactions) combined with the Axilrod-Teller (3-body interactions) parametrization process’ applicability for metals and new classes of materials (MXenes). Because this parametrization process is simple and computationally inexpensive, it allows users to predict materials’ behaviors under close-to-ambient conditions in molecular dynamics, independent of pre-existing potential files. Using the process described in this work, we have made the Ti2C parameters set available for the first time in a peer-reviewed work.

Molecular Dynamics Study of Friction between Ag Nanoparticle and Two-Dimensional Titanium Carbide Ti2C (MXene)

“…A previously developed approach based on a combination of interatomic potentials was used for the calculation of interactional forces between carbon and titanium atoms within a Ti 2 C sample [32]. Namely, a combination of Lennard-Jones (LJ) and Axilrod-Teller [33][34][35] potentials was used to describe the interaction between titanium and carbon atoms within the Ti 2 C sample, while Ti-Ti interactions within the substrate as well as Ag-Ag interactions in the silver nanoparticle were described within the embedded atom method (EAM) [36]. The forces between the nanoparticle and the substrate were also calculated from the LJ potential [30,37].…”

A strategy for 2D MXenes as thermal management materials by laser shock nanoshaping

“…In our MD simulations for the thermal conductivity of the MXenes, the interatomic forces were calculated using the hybrid Lennard Jones and Axilrod Teller potentials [27,28]. Initially, we parametrized the force field model that consisted of hybrid Lennard-Jones and Axilrod-Teller models (supplementary data (table S1)).…”