Print Email Facebook Twitter A fully automated approach to calculate the melting temperature of elemental crystals Title A fully automated approach to calculate the melting temperature of elemental crystals Author Zhu, Li Fang (Max-Planck-Institut für Eisenforschung) Janssen, Jan (Max-Planck-Institut für Eisenforschung) Ishibashi, Shoji (Max-Planck-Institut für Eisenforschung; National Institute of Advanced Industrial Science and Technology (AIST)) Körmann, F.H.W. (TU Delft Team Marcel Sluiter; Max-Planck-Institut für Eisenforschung) Grabowski, Blazej (University of Stuttgart) Neugebauer, Jörg (Max-Planck-Institut für Eisenforschung) Date 2021 Abstract The interface method is a well established approach for predicting melting points of materials using interatomic potentials. However, applying the interface method is tedious and involves significant human intervention. The whole procedure involves several successive tasks: estimate a rough melting point, set up the interface structure, run molecular dynamic calculations and analyze the data. Loop calculations are necessary if the predicted melting point is different from the estimated one by more than a certain convergence criterion, or if full melting/solidification occurs. In this case monitoring the solid–liquid phase transition in the interface structure becomes critical. As different initial random seeds for the molecular dynamic simulations within the interface method induce slightly different melting points, a few ten or hundred interface method calculations with different random seeds are necessary for performing a statistical analysis on these melting points. Considering all these technical details, the work load for manually executing and combining the various involved scripts and programs quickly becomes prohibitive. To simplify and automatize the whole procedure, we have implemented the interface method into pyiron (http://pyiron.org). Our fully automatized procedure allows to efficiently and precisely predict melting points of stable unaries represented by arbitrary potentials with only two user-specified parameters (interatomic potential file and element). For metastable or dynamically unstable unary phases, the crystal structure needs to be provided as an additional parameter. We have applied our automatized approach on fcc Al, Ni, dynamically unstable bcc Ti and hcp Mg and employed a large set of available interatomic potentials. Melting points for classical interatomic potentials of these metals have been obtained with a numerical precision well below 1 K. Subject Arbitrary potentialInterface methodMelting pointpyiron To reference this document use: http://resolver.tudelft.nl/uuid:aa82bce0-9566-4600-be2a-61f8ce316167 DOI https://doi.org/10.1016/j.commatsci.2020.110065 ISSN 0927-0256 Source Computational Materials Science, 187 Part of collection Institutional Repository Document type journal article Rights © 2021 Li Fang Zhu, Jan Janssen, Shoji Ishibashi, F.H.W. Körmann, Blazej Grabowski, Jörg Neugebauer Files PDF 1_s2.0_S0927025620305565_main.pdf 2.27 MB Close viewer /islandora/object/uuid:aa82bce0-9566-4600-be2a-61f8ce316167/datastream/OBJ/view