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

Wyszukiwarka

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.

Cytowania

  • 0

    CrossRef

  • 0

    Web of Science

  • 0

    Scopus

Cytuj jako

Pełna treść

pobierz publikację
pobrano 39 razy
Wersja publikacji
Accepted albo Published Version
Licencja
Copyright (Computational Methods in Science and Technology)

Słowa kluczowe

Informacje szczegółowe

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
  1. Y. Kaushik, A review on use of aluminium alloys in air- craft components, i-manager's Journal on Material Science 3, 33-38 (2015). otwiera się w nowej karcie
  2. S. Ferraris, L.M. Volpone, Aluminium alloys in third mil- lennium shipbuilding: Materials, technologies, perspectives, The Fifth International Forum on Aluminum Ships, 1-11 (2005). otwiera się w nowej karcie
  3. J. Hirsch, Recent development in aluminium for automo- tive applications, Transactions of Nonferrous Metals Society of China 24, 1995-2002 (2014). otwiera się w nowej karcie
  4. Y. Hiwatari, E. Stoll, T. Schneider, Molecular-dynamics in- vestigation of solid-liquid coexistence, J. Chem. Phys. 68(8), 3401-3404 (1978). otwiera się w nowej karcie
  5. S. Toxvaerd, E. Praestgaard, Molecular dynamics calculation of the liquid structure up to a solid surface, J. Chem. Phys. 67(11), 5291-5295 (1977). otwiera się w nowej karcie
  6. Y.J. Lv, M. Chen, Thermophysical properties of undercooled alloys: An overview of the molecular simulation approaches, International Journal of Molecular Sciences 12(1), 278-316 (2011). otwiera się w nowej karcie
  7. X. Liu, X. Wen, R. Hoffmann, Surface activation of transi- tion metal nanoparticles for heterogeneous catalysis: What we can learn from molecular dynamics, ACS Catalysis 8(4), 3365-3375 (2018). otwiera się w nowej karcie
  8. C.F. Sanz-Navarro, P.O. Åstrand, D. Chen, M. Rønning, A.C.T. van Duin, W.A. Goddard, Molecular dynamics sim- ulations of metal clusters supported on fishbone carbon nanofibers, J. Phys. Chem. C 114(8), 3522-3530 (2010). otwiera się w nowej karcie
  9. M. Matsumiya, K. Seo, A Molecular Dynamics Simula- tion of the Transport Properties of Molten (La 1/3,K)Cl, Zeittschrift für Naturforschung A 60, 187-192 (2005). otwiera się w nowej karcie
  10. M.E. Trybula, Structure and transport properties of the liquid Al 80 Cu 20 alloy -A molecular dynamics study, Computa- tional Materials Science 122 (2016). otwiera się w nowej karcie
  11. J. Rybicki, J. Dziedzic, S. Winczewski, Structure and prop- erties of liquid Al-Cu alloys: Empirical potentials compared, Computational Materials Science 114, 219-232 (2016).
  12. F.R. Eshelman, J.F. Smith, Single-crystal elastic constants of Al2Cu, Journal of Applied Physics 49(6), 3284-3288 (1978). otwiera się w nowej karcie
  13. S.N. Luo, A. Strachan, D.C. Swift, Nonequilibrium melt- ing and crystallization of a model Lennard-Jones system, J. Chem. Phys. 120, 11640 (2004). otwiera się w nowej karcie
  14. S.N. Luo, T.J. Ahrens, Superheating systematics of crys- talline solids, Applied Physics Letters 82(12), 1836-1838 (2003). otwiera się w nowej karcie
  15. W. Zhang, Y. Peng, Z. Liu, Molecular dynamics simulations of the melting curve of NiAl alloy under pressure, AIP Ad- vances 4, 057110 (2014). otwiera się w nowej karcie
  16. A. Stukowski, Structure identification methods for atomistic simulations of crystalline materials, Modelling and Simula- tion in Materials Science and Engineering 20 (2012). otwiera się w nowej karcie
  17. P.M. Larsen, S. Schmidt, J. Schiøtz, N. Ummen, T. Kraska, Common neighbour analysis for binary atomic systems Re- cent citations Common neighbour analysis for binary atomic systems, Modelling Simul. Mater. Sci. Eng 15, 319-334 (2007).
  18. P.J. Steinhardt, D.R. Nelson, M. Ronchetti, Icosahedral bond orientational order in supercooled liquids, Phys. Rev. Lett. 47, 1297-1300 (1981). otwiera się w nowej karcie
  19. S. Winczewski, J. Dziedzic, J. Rybicki, A highly-efficient technique for evaluating bond-orientational order param- eters, Computer Physics Communications 198, 128-138 (2016). otwiera się w nowej karcie
  20. S. Yoo, X.C. Zeng, J.R. Morris, The melting lines of model silicon calculated from coexisting solid-liquid phases, J. Chem. Phys. 120(123), 1654-1656 (2004). otwiera się w nowej karcie
  21. J.R. Morris, X. Song, The Melting Lines of Model Systems Calculated from Coexistence Simulations, Chemical Physics 116 (2002). otwiera się w nowej karcie
  22. S. Maćkowiak, S. Pieprzyk, A.C. Brańka, D.M. Heyes, A Nosé-Hoover Thermostat Adapted to a Slab Geometry, CMST 23(3), 211-218 (2017). otwiera się w nowej karcie
  23. Y. Zhang, E.J. Maginn, A comparison of methods for melt- ing point calculation using molecular dynamics simulations, J. Chem. Phys. 136 (2012). otwiera się w nowej karcie
  24. S. Plimpton, Fast Parallel Algorithms for Short-range Molec- ular Dynamics, J. Comput. Phys. 117(1), 1-19 (1995). otwiera się w nowej karcie
  25. A. Stukowski, Visualization and analysis of atomistic simu- lation data with OVITO -the open visualization tool, Mod- elling and Simulation in Materials Science and Engineering 18(1) (2010). otwiera się w nowej karcie
  26. F. Apostol, Y. Mishin, Interatomic potential for the Al-Cu system, Phys. Rev. B 83, 054116 (2011). otwiera się w nowej karcie
  27. Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter, J.D. Kress, Structural stability and lattice defects in cop- per: Ab initio, tight-binding, and embedded-atom calcula- tions, Phys. Rev. B 63 (2001). otwiera się w nowej karcie
  28. X.W. Zhou, D.K. Ward, M.E. Foster, An analytical bond- order potential for the aluminum copper binary system, Jour- nal of Alloys and Compounds 680, 752-767 (2016). otwiera się w nowej karcie
  29. G.A. De Wijs, G. Kresse, M.J. Gillan, First-order phase tran- sitions by first-principles free-energy calculations: The melt- ing of Al, Phys. Rev. Lett. 74, 1823-1826 (1995). otwiera się w nowej karcie
  30. D.R. Lide, CRC Handbook of Chemistry and Physics, Amer- ican Chemical Society, Boca Raton, 87th ed. (2006). otwiera się w nowej karcie
  31. L.F. Zhu, B. Grabowski, J. Neugebauer, Efficient approach to compute melting properties fully from ab initio with appli- cation to Cu, Phys. Rev. B 96 (2017). otwiera się w nowej karcie
  32. H. Brand, D.P. Dobson, L.V. Cadlo, I.G. Wood, Melting curve of copper measured to 16 GPa using a multi-anvil press, High Pressure Research 26(3), 185-191 (2006). otwiera się w nowej karcie
  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 162 razy

Publikacje, które mogą cię zainteresować

Meta Tagi