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The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation

Year 2019, Volume: 9 Issue: 2, 83 - 87, 27.12.2019
https://doi.org/10.17678/beuscitech.643184

Abstract

In this study,
the formation of bonded pairs which represent amorphous and crystalline
structures of Cu-Pd and Cu-Pt ordered alloy systems for different composition
of copper was determined with molecular dynamic simulation method during the
fast cooling process. The structural properties and phase transformation of
systems at different temperatures were investigated with radial distribution
functions. The structural formation of bonded pairs was obtained by using
Honeycutt-Andersen (HA) method. Physical interactions among atoms were
modelled using Sutton-Chen (SC) type of the Embedded Atom Method (EAM) based on
many-body interactions. During the rapid cooling process, an amorphous phase
conversion was observed at 300K and an increase in the number of bound pairs
representing the amorphous phase was detected.

References

  • Luyten, J., Schurmans, M., Creemers, C., Bunnik, B.S., and Kramer, G.J., 2007. Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method. Surface Science, 601,1668-1676.
  • Garbacz, H., Mizera, J., Laskowski, Z., and Gierej M., 2011. Microstructure and mechanical properties of a Pt–Rh alloy. Powder Technology, 208, 488–490.
  • Luyten, J., De Keyzer, J., Wollants, P., and Creemers, C., 2009. Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 33, 370-376.
  • Rdzawski, Z.M., and Stobrawa, J.P., 2004. Microstructure and properties of the new Pt–Rh based alloys for high-temperature applications. Journal of Materials Processing Technology, 153, 681–687.
  • Ren, D.M., Qin, J.H., Wang, J.B., and Tsong, T., 1993. Oscillatory compositional depth profiles in surface segregation of a Pt-Rh alloy. Physical Review B, 47, 3944-3946.
  • Yuge, K., Seko, A., Kuwabara, A., Oba, F., and Tanaka, I., 2006. First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys. Physical Review B, 74, 174202.
  • Qi, L., Dong, L.F., Zhang, S.L., Cui, Z.Q., Ma, M.Z., Jing, Q., Li, G., and Liu, R.P., 2007. Glass formation and local structure evolution in rapidly cooled Pd55Ni45 alloy melt: Molecular dynamics simulation. Comp. Mat. Sci., 42, 713-718.
  • Lu, K., 1996. Nanocrystalline metals crystallized from amorphous solids: nanocrystallization, structure, and properties. Materials Science and Engineering. R16, 161-221Desgranges, C., and Delhommelle, J., 2009. Molecular Simulation of the Nucleation and Growth of Gold Nanoparticles. J. Phys. Chem., 113, 3607- 3611.
  • Zhu, X., and Chen, K., 2005. Molecular dynamics simulation of homogeneous nucleation of KBr cluster. Journal of Physics and Chemistry of Solids, 66, 1732-1738.
  • Jian, Z.Y., Chen, J., Chang, F.E., Zeng, Z., He, T., and Jie, W., 2010. Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification. Sci China Tech Sci., 53, 3203-3208.
  • Celik, F.A., Kazanc, S., Yildiz, A.K., and Ozgen, S., 2008. Pressure effect on the structural properties of amorphous Ag during isothermal annealing. Intermetallics, 16, 793-800.
  • Özgen S, 1997. Sayısal hesaplama yöntemlerinin şekil hatırlamalı alaşımlarda difüzyonsuz faz dönüşümlerine uygulanması, Doktora Tezi, Fırat Üniversitesi Fen Bilimleri Enstitüsü, Elazığ.
  • Parrinello, M., and Rahman, A., 1980. Crystal structure and pair potentials: A molecular-dynamics study. Physical Review Letters, 45(14), 1196.
  • Daw, S., and Baskes, M.L, 1984. Embedded-atom method: derivation and application to impuries, surfaces and other defects in metals. Physical Review B, 29, 6443-6453.
  • Sutton, A.P., and Chen, J., 1990. Long-range Finnis-Sinclair potentials. Philosophical Magazine Letter, 61, 139-146.
  • Honeycutt, J.D., and Andersen, H.C.. 1987. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem., 91, 4950-4963.
  • Qi, L., Feng, S., Xu, N., Ma, M., Jing, Q., Li, G., and Liu, R., 2015. Pressure-induced Structures and Structural Evolution in Iron. Materials Research, 18, 78-82.
  • Kazanç, S., Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi, Dokuz Eylül Üniversitesi Mühendislik Fakültesi Fen ve Mühendislik Dergisi, 21, 149-154.
  • Stukowski, A., 2009. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18(1), 015012.
Year 2019, Volume: 9 Issue: 2, 83 - 87, 27.12.2019
https://doi.org/10.17678/beuscitech.643184

Abstract

References

  • Luyten, J., Schurmans, M., Creemers, C., Bunnik, B.S., and Kramer, G.J., 2007. Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method. Surface Science, 601,1668-1676.
  • Garbacz, H., Mizera, J., Laskowski, Z., and Gierej M., 2011. Microstructure and mechanical properties of a Pt–Rh alloy. Powder Technology, 208, 488–490.
  • Luyten, J., De Keyzer, J., Wollants, P., and Creemers, C., 2009. Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 33, 370-376.
  • Rdzawski, Z.M., and Stobrawa, J.P., 2004. Microstructure and properties of the new Pt–Rh based alloys for high-temperature applications. Journal of Materials Processing Technology, 153, 681–687.
  • Ren, D.M., Qin, J.H., Wang, J.B., and Tsong, T., 1993. Oscillatory compositional depth profiles in surface segregation of a Pt-Rh alloy. Physical Review B, 47, 3944-3946.
  • Yuge, K., Seko, A., Kuwabara, A., Oba, F., and Tanaka, I., 2006. First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys. Physical Review B, 74, 174202.
  • Qi, L., Dong, L.F., Zhang, S.L., Cui, Z.Q., Ma, M.Z., Jing, Q., Li, G., and Liu, R.P., 2007. Glass formation and local structure evolution in rapidly cooled Pd55Ni45 alloy melt: Molecular dynamics simulation. Comp. Mat. Sci., 42, 713-718.
  • Lu, K., 1996. Nanocrystalline metals crystallized from amorphous solids: nanocrystallization, structure, and properties. Materials Science and Engineering. R16, 161-221Desgranges, C., and Delhommelle, J., 2009. Molecular Simulation of the Nucleation and Growth of Gold Nanoparticles. J. Phys. Chem., 113, 3607- 3611.
  • Zhu, X., and Chen, K., 2005. Molecular dynamics simulation of homogeneous nucleation of KBr cluster. Journal of Physics and Chemistry of Solids, 66, 1732-1738.
  • Jian, Z.Y., Chen, J., Chang, F.E., Zeng, Z., He, T., and Jie, W., 2010. Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification. Sci China Tech Sci., 53, 3203-3208.
  • Celik, F.A., Kazanc, S., Yildiz, A.K., and Ozgen, S., 2008. Pressure effect on the structural properties of amorphous Ag during isothermal annealing. Intermetallics, 16, 793-800.
  • Özgen S, 1997. Sayısal hesaplama yöntemlerinin şekil hatırlamalı alaşımlarda difüzyonsuz faz dönüşümlerine uygulanması, Doktora Tezi, Fırat Üniversitesi Fen Bilimleri Enstitüsü, Elazığ.
  • Parrinello, M., and Rahman, A., 1980. Crystal structure and pair potentials: A molecular-dynamics study. Physical Review Letters, 45(14), 1196.
  • Daw, S., and Baskes, M.L, 1984. Embedded-atom method: derivation and application to impuries, surfaces and other defects in metals. Physical Review B, 29, 6443-6453.
  • Sutton, A.P., and Chen, J., 1990. Long-range Finnis-Sinclair potentials. Philosophical Magazine Letter, 61, 139-146.
  • Honeycutt, J.D., and Andersen, H.C.. 1987. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem., 91, 4950-4963.
  • Qi, L., Feng, S., Xu, N., Ma, M., Jing, Q., Li, G., and Liu, R., 2015. Pressure-induced Structures and Structural Evolution in Iron. Materials Research, 18, 78-82.
  • Kazanç, S., Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi, Dokuz Eylül Üniversitesi Mühendislik Fakültesi Fen ve Mühendislik Dergisi, 21, 149-154.
  • Stukowski, A., 2009. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18(1), 015012.
There are 19 citations in total.

Details

Primary Language English
Journal Section Articles
Authors

Fatih Ahmet Çelik

Ebru Tanboğa Korkmaz

Publication Date December 27, 2019
Submission Date November 5, 2019
Published in Issue Year 2019 Volume: 9 Issue: 2

Cite

IEEE F. A. Çelik and E. Tanboğa Korkmaz, “The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation”, Bitlis Eren University Journal of Science and Technology, vol. 9, no. 2, pp. 83–87, 2019, doi: 10.17678/beuscitech.643184.