English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

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

Zhu, L.-F., Janßen, J., Ishibashi, S., Körmann, F., Grabowski, B., & Neugebauer, J. (2021). A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science, 187(11): 110065. doi:10.1016/j.commatsci.2020.110065.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0007-3751-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-6810-2
Genre: Journal Article

Files

show Files
hide Files
:
A fully automated approach to calculate the melting temperature of elemental crystals _ Elsevier Enhanced Reader.pdf (Supplementary material), 3MB
Name:
A fully automated approach to calculate the melting temperature of elemental crystals _ Elsevier Enhanced Reader.pdf
Description:
Open Access
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-

Locators

show

Creators

show
hide
 Creators:
Zhu, Li-Fang1, Author              
Janßen, Jan2, Author              
Ishibashi, Shoji3, 4, Author              
Körmann, Fritz2, 5, Author              
Grabowski, Blazej6, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
4Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8568, Japan, ou_persistent22              
5Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
6Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              

Content

show
hide
Free keywords: Crystal structure; Metastable phases; Molecular dynamics; Phase interfaces, Arbitrary potentials; Convergence criterion; Human intervention; Interatomic potential; Interface structures; Molecular dynamic calculation; Numerical precision; Technical details, Melting point
 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. © 2020 The Authors

Details

show
hide
Language(s): eng - English
 Dates: 2021-02-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.commatsci.2020.110065
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : We would like to thank Won-Seok Ko for his assistance with the interface method, Osamu Waseda for the kernel-density based solid–liquid detector, and Andrew Ian Duff and Alexander Shapeev for their help in fitting potentials. Funding by the European Research Council (ERC) under the EU’s Horizon 2020 Research and Innovation Programme (Grant No. 639211), by the Max-Planck Research network on “Big-data-driven Material science” (BigMax), NWO/STW (VIDI grant 15707) and by Deutsche Forschungsgemeinschaft (DFG, 405621217) are gratefully acknowledged.
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: Computational Materials Science
  Abbreviation : Comput. Mater. Sci.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier
Pages: 10 Volume / Issue: 187 (11) Sequence Number: 110065 Start / End Page: - Identifier: ISSN: 0927-0256
CoNE: https://pure.mpg.de/cone/journals/resource/954925567766