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Abstract
The thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was successfully implemented usingthe LAMMPS software and the C++11 Standard Libraries and then applied to aluminum and copper systems. The resultsshow that the proposed procedure allows more precise calculations of the melting temperature than the widely used one-phase boundary methods.
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- Accepted or Published Version
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- Copyright (Computational Methods in Science and Technology)
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- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
Computational Methods in Science and Technology
no. 25,
pages 105 - 116,
ISSN: 1505-0602 - Language:
- English
- Publication year:
- 2019
- Bibliographic description:
- RYBACKI K., PLECHYSTYY V., Winczewski S., Rybicki J.: Improvements to the two-phase sandwich method for calculating the melting points of pure metals// Computational Methods in Science and Technology -Vol. 25,iss. 2 (2019), s.105-116
- DOI:
- Digital Object Identifier (open in new tab) 10.12921/cmst.2019.0000018
- Verified by:
- Gdańsk University of Technology
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