<abstract xmlns="http://www.w3.org/1999/xhtml">Solid–liquid phase transition has been simulated by the molecular dynamics method, using isobaric–isoenthalpic ensemble. For interatomic potential, glue potential has been selected. The original algorithm for bookkeeping of the information on neighbouring relationships of the atoms has been developed and used in this research. Time consumption for calculation of interatomic forces has been reduced from <italic>o(N</italic>2<italic>)</italic> to <italic>o(N)</italic> by the use of this algorithm.Calculations show that phase transition from solid to liquid occurs between 1,000 K and 1,300 K. The simulated temperature of phase transition is higher than the experimental value due to the absence of crystal defects. If constant heat flux is supplied, temperature decreases during melting because the superheated state becomes unstable. During the cooling process, no significant changes of the observed variables were detected due to the high cooling rate, which prevents crystallisation.</abstract>

Solid–liquid phase transition has been simulated by the molecular dynamics method, using isobaric–isoenthalpic ensemble. For interatomic potential, glue potential has been selected. The original algorithm for bookkeeping of the information on neighbouring relationships of the atoms has been developed and used in this research. Time consumption for calculation of interatomic forces has been reduced from o(N2) to o(N) by the use of this algorithm.Calculations show that phase transition from solid to liquid occurs between 1,000 K and 1,300 K. The simulated temperature of phase transition is higher than the experimental value due to the absence of crystal defects. If constant heat flux is supplied, temperature decreases during melting because the superheated state becomes unstable. During the cooling process, no significant changes of the observed variables were detected due to the high cooling rate, which prevents crystallisation.

Molecular dynamics simulation of aluminium melting

Faculty of Mathematics and Physics, University of Ljubljana, Jadranska ul. 19, 1000 Ljubljana, Slovenia

Materials and Geoenvironment

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

{"article-title":"Molecular dynamics simulation of aluminium melting"}

Solid–liquid phase transition has been simulated by the molecular dynamics method, using isobaric–isoenthalpic ensemble. For interatomic potential, glue...

Molecular dynamics simulation of aluminium melting

Published Online: Aug 18, 2016

Page range: 9 - 18

DOI: https://doi.org/10.1515/rmzmag-2016-0002

Keywords
molecular dynamics simulation, isobaric–isoenthalpic ensemble, glue potential, bulk aluminium melting

© 2016 Jakob Novak, published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Molecular dynamics simulation of aluminium melting

Published Online: Aug 18, 2016

Page range: 9 - 18

DOI: https://doi.org/10.1515/rmzmag-2016-0002

Keywordsmolecular dynamics simulation, isobaric–isoenthalpic ensemble, glue potential, bulk aluminium melting

© 2016 Jakob Novak, published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Keywords
molecular dynamics simulation, isobaric–isoenthalpic ensemble, glue potential, bulk aluminium melting