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Improvements to the two-phase sandwich method for calculating the melting points of pure metals

Abstrakt

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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Copyright (Computational Methods in Science and Technology)

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Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
Computational Methods in Science and Technology nr 25, strony 105 - 116,
ISSN: 1505-0602
Język:
angielski
Rok wydania:
2019
Opis bibliograficzny:
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:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.12921/cmst.2019.0000018
Bibliografia: test
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  33. 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. otwiera się w nowej karcie
  34. 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. otwiera się w nowej karcie
  35. 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. otwiera się w nowej karcie
  36. 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 otwiera się w nowej karcie
Weryfikacja:
Politechnika Gdańska

wyświetlono 87 razy

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