A fully automated approach to calculate the melting temperature of elemental crystals

The interface method is a well established approach for predicting melting points of materials using interatomic potentials. However, applying the tedious and involves significant human intervention. whole procedure several successive tasks: estimate rough point, set up structure, run molecular dynamic calculations analyze data. Loop are necessary if predicted point different from estimated one by more than certain convergence criterion, or full melting/solidification occurs. In this case monitoring solid–liquid phase transition in structure becomes critical. As initial random seeds simulations within induce slightly points, few ten hundred with performing statistical analysis on these points. Considering all technical details, work load manually executing combining various involved scripts programs quickly prohibitive. To simplify automatize procedure, we have implemented into pyiron (http://pyiron.org). Our fully automatized allows to efficiently precisely predict stable unaries represented arbitrary potentials only two user-specified parameters (interatomic potential file element). For metastable dynamically unstable unary phases, crystal needs be provided as an additional parameter. We applied our fcc Al, Ni, bcc Ti hcp Mg employed large available Melting classical metals been obtained numerical precision below 1 K.