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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- 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
- Bibliography: test
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- Kamil Rybacki received the M.Sc. Degree at the Faculty of Applied Physics and Mathematics, Gdańsk Uni- versity of Technology, Poland, in 2017. His main fields of interest include computer simulations of molecular systems, parallel computing in application to computational physics methods and development of various simulation software. Currently, his research is focused on the development of hybrid Molecular Dynamics and Monte Carlo simulation protocols to be used for simulations of long-time technological processes, i.e. precipitation hardening. open in new tab
- Szymon Winczewski was born in 1985 in Kościerzyna, Poland. In 2015, he received his Ph.D. degree in Physics from Gdańsk University of Technology. His field of interest covers the structure of disordered sys- tems (liquid metals and alloys), and mechanical properties of nanostructures (graphene and pentagraphene). Main research tools: classical and quantum-classical simulations with particles, stochastic geometry methods. open in new tab
- Valeriy Pleechystyy was born in 1994 in Semenivka, Ukraine. In 2017, he received his M.Sc. degree in Physics from the Ivan Franko National University of Lviv. Currently he is a PhD Student at Gdańsk Uni- versity of Technology, Gdańsk, Poland. Research interests: the mechanism and kinetics of phase formation in composites at the liquid-crystal interface. open in new tab
- Jaroslaw Rybicki is Professor in Theoretical and Computational Physics in the Faculty of Applied Physics and Mathematics at Gdańsk University of Technology, Gdańsk, Poland. His field of interest covers the struc- ture of disordered systems (oxide glasses and liquid metals and alloys), phase transitions (condensation from gas phase, premelting phenomena), and the mechanical properties of nanostructures (mechanisms of plastic deformation, formation and motion of dislocations, molecular mechanisms of friction). Main research tools: classical and quantum-classical simulations with particles, stochastic geometry methods. CMST 25(2) 105-116 (2019) DOI:10.12921/cmst.2019.0000018 open in new tab
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- Gdańsk University of Technology
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