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Computer simulation has been increasingly present in the discovery and understanding of materials structure and properties. First-principles simulations, in particular, allow to meaningfully explore the material world without having to resource to experimental methods. Even though their extreme usefulness, first-principle methods tend to be very computer-intensive to the point of being impractical in many situations that are important for the understanding of materials’ behavior. As an alternative, computer simulations can be carried out using interatomic potentials (IPs), in which case an analytic mathematical model for the energy of the system is fitted to a set of crystal structure parameters and experimentally determined physical properties by minimizing a cost function. How close the properties calculated using an IP can get of those experimentally determined is limited both by its analytic form and the model’s …