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

Danilo de Camargo Branco, Gary J. Cheng
2021 Materials  
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
more » ... etrize, 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.
doi:10.3390/ma14216352 pmid:34771878 pmcid:PMC8585255 fatcat:pk7aczx5ivhjbjj757i3aearha