Sıvı Pd25Ni75 Nanoparçacıklarının Katılaşma Süreci Üzerine Soğutma Oranının Etkisinin Moleküler Dinamik Benzetişim Yöntemiyle İncelenmesi

Year 2019, Volume: 8 Issue: 4, 1258 - 1268, 24.12.2019

Ünal Dömekeli , Murat Çeltek , Sedat Şengül

Abstract

Sıvı Pd₂₅Ni₇₅ nanoparçacığının
katılaşma sıcaklığı ve atomik yapısının soğutma oranına bağlı değişimi
moleküler dinamik benzetişimi kullanılarak incelendi. Soğutma oranının,
sistemin atomik yapısı ve katılaşma noktası üzerindeki etkilerini
araştırabilmek için 0.05 K/ps ile 50.0 K/ps aralığında değişen soğutma oranları
ile çalışıldı. Katılaşma sıcaklığı toplam enerjide gözlenen ani değişime
karşılık gelen sıcaklıktan ve sistemin atomik yapısı ise çiftler dağılım
fonksiyonu, Honeycutt-Andersen çiftler analizi ve atomik konfigürasyondan
belirlendi. Pd₂₅Ni₇₅ nanoparçacığı için elde edilen
sonuçlar katılaşmanın soğutma oranına bağlı yapısal dönüşüm diyagramı üzerinde
özetlendi. Bulgularımız, sistemin atomik yapısının ve katılaşma sıcaklığının
soğutma oranı ile direkt ilişkili olduğunu göstermektedir.

Keywords

Pd-Ni nanoparcaçık, MD benzetişim, soğutma oranı

Investigation of the effect of cooling rate on the solidification process of liquid Pd25Ni75 nanoparticles by molecular dynamics simulation

Abstract

The change in solidification temperature and atomic structure of the liquid
Pd₂₅Ni₇₅ nanoparticle depending on the cooling rate was
investigated using molecular dynamics simulations. To investigate the effects
of cooling rate on the atomic structure and solidification point of the system,
cooling rates ranging from 0.05 K/ps to 50.0 K/ps were studied. The
solidification temperature was estimated from the temperature corresponding to
the sudden change in total energy, and the atomic structure was determined from
the pair distribution functions, Honeycutt-Andersen pair analysis and atomic
configurations. The results obtained for the Pd₂₅Ni₇₅ nanoparticle were summarized by using a structural
transformation diagram based on the cooling rate of solidification. Our
findings show that the atomic structure and solidification temperature of the
system are directly related to the cooling rate.

Keywords

Pd-Ni nanoparticle, MD simulation, cooling rate

References

• Narayanan R., El-Sayed M.A. 2005. Catalysis with Transition Metal Nanoparticles in Colloidal Solution: Nanoparticle Shape Dependence and Stability. J. Phys. Chem. B, 109: 12663–12676.
• Hills C.W., Mack N.H., Nuzzo R.G. 2003. The Size-Dependent Structural Phase Behaviors of Supported Bimetallic (Pt−Ru) Nanoparticles. J. Phys. Chem. B, 107: 2626–2636.
• Bönnemann H., Richards R.M. 2001. Nanoscopic Metal Particles − Synthetic Methods and Potential Applications. Eur. J. Inorg. Chem, 2001: 2455–2480.
• Ferrando R., Jellinek J., Johnston R.L. 2008. Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles. Chem. Rev., 108 : 845–910.
• Pawlow P. 1909. Uber die Abhangigkeit des Schmelzpunktes von der Oberflachenenergie eines Festen Korpers. Z. Phys. Chem., 65 : 1–35.
• Buffat P., Borel J.-P. 1976. Size effect on the melting temperature of gold particles. Phys. Rev. A., 13 : 2287–2298.
• Reiss H., Mirabel P., Whetten R.L. 1988. Capillarity theory for the “coexistence” of liquid and solid clusters. J. Phys. Chem., 92 : 7241–7246.
• Domekeli U., Sengul S., Celtek M., Canan C. 2018. The melting mechanism in binary Pd 0.25 Ni 0.75 nanoparticles: molecular dynamics simulations. Philos. Mag., 98 : 371–387.
• Hanszen K.-J. 1960. Theoretische Untersuchungen Uber den Schmelzpunkt Kleiner Kugelchen -Ein Beitrag Zur Thermodnamik Der Grenzflachen. Zeitschrift Fur Phys., 157 : 523–553.
• Sambles J.R. 1971. An Electron Microscope Study of Evaporating Gold Particles: The Kelvin Equation for Liquid Gold and the Lowering of the Melting Point of Solid Gold Particles. Proc. R. Soc. LONDON Ser. A-MATHEMATICAL Phys. Sci., 324 : 339–351.
• Baletto F., Ferrando R. 2005. Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects. Rev. Mod. Phys., 77 : 371–423.
• Hahn M.Y., Whetten R.L. 1988. Rigid-Fluid Transition in Specific-Size Argon Clusters. Phys. Rev. Lett., 61 : 1190–1193.
• Schmidt M., Hippler T., Donges J., Kronmüller W., von Issendorff B., Haberland H., Labastie P. 2001. Caloric Curve across the Liquid-to-Gas Change for Sodium Clusters. Phys. Rev. Lett., 87 : 203402.
• Schmidt M., Haberland H. 2002. Phase transitions in clusters. Comptes Rendus Phys., 3 : 327–340.
• Cleveland C.L., Luedtke W.D., Landman U. 1999. Melting of gold clusters. Phys. Rev. B., 60 : 5065–5077.
• Baletto F., Mottet C., Ferrando R. 2002. Freezing of silver nanodroplets. Chem. Phys. Lett., 354 : 82–87.
• Qi Y., Çağin T., Johnson W.L., Goddard W.A. 2001. Melting and crystallization in Ni nanoclusters: The mesoscale regime. J. Chem. Phys., 115 : 385–394.
• Shibuta Y., Suzuki T. 2010. Melting and solidification point of fcc-metal nanoparticles with respect to particle size: A molecular dynamics study. Chem. Phys. Lett., 498 : 323–327.
• Ding F., Rosen A., Curtarolo S., Bolton K. 2006. Modeling the melting of supported clusters, Appl. Phys. Lett., 88 : 133110.
• Neyts E.C., Bogaerts A. 2009. Numerical Study of the Size-Dependent Melting Mechanisms of Nickel Nanoclusters. J. Phys. Chem. C., 113 : 2771–2776.
• Shibuta Y., Suzuki T. 2010. Effect of wettability on phase transition in substrate-supported bcc-metal nanoparticles: A molecular dynamics study. Chem. Phys. Lett., 486 : 137–143.
• Bhethanabotla V.R., Steele W.A. 1990. Computer-simulation study of melting in dense oxygen layers on graphite. Phys. Rev. B., 41 : 9480–9487.
• Lee S.H., Han S.S., Kang J.K., Ryu J.H., Lee H.M. 2008. Phase stability of Pt nanoclusters and the effect of a (0001) graphite surface through molecular dynamics simulation. Surf. Sci., 602 : 1433–1439.
• Ryu J.H., Seo D.H., Kim D.H., Lee H.M. 2009. Molecular dynamics simulations of the diffusion and rotation of Pt nanoclusters supported on graphite. Phys. Chem. Chem. Phys., 11 : 503–507.
• Sankaranarayanan S.K.R.S., Bhethanabotla V.R., Joseph B. 2005. Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters. Phys. Rev. B, 71 : 195415.
• Liu H.B., Pal U., Perez R., Ascencio J.A. 2006. Structural Transformation of Au−Pd Bimetallic Nanoclusters on Thermal Heating and Cooling: A Dynamic Analysis. J. Phys. Chem. B, 110 : 5191–5195.
• Mejia-Rosales S.J., Fernandez-Navarro C., Perez-Tijerina E., Montejano-Carrizales J.M., Jose-Yacamán M. 2006. Two-Stage Melting of Au−Pd Nanoparticles. J. Phys. Chem. B, 110 : 12884–12889.
• Shibuta Y., Suzuki T. 2011. A molecular dynamics study of cooling rate during solidification of metal nanoparticles. Chem. Phys. Lett., 502 : 82–86.
• Wu D.T., Granasy L., Spaepen F. 2004. Nucleation and the Solid–Liquid Interfacial Free Energy. MRS Bull., 29 :
• Asta M., Beckermann C., Karma A., Kurz W., Napolitano R., Plapp M., Purdy G., Rappaz M., Trivedi R. 2009. Solidification microstructures and solid-state parallels: Recent developments, future directions. Acta Mater., 57 : 941–971.
• Li T., Donadio D., Ghiringhelli L.M., Galli G. 2009. Surface-induced crystallization in supercooled tetrahedral liquids. Nat. Mater., 8 : 726–730.
• Bai X.-M., Li M. 2006. Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach. J. Chem. Phys., 124 : 124707.
• Shibuta Y., Watanabe Y., Suzuki T. 2009. Growth and melting of nanoparticles in liquid iron: A molecular dynamics study. Chem. Phys. Lett., 475 : 264–268.
• Watanabe Y., Shibuta Y., Suzuki T. 2010. A Molecular Dynamics Study of Thermodynamic and Kinetic Properties of Solid–Liquid Interface for Bcc Iron. ISIJ Int., 50 : 1158–1164.
• Son S.U., Jang Y., Park J., Bin Na H., Park H.M., Yun H.J., Lee J., Hyeon T. 2004. Designed Synthesis of Atom-Economical Pd/Ni Bimetallic Nanoparticle-Based Catalysts for Sonogashira Coupling Reactions. J. Am. Chem. Soc., 126 : 5026–5027.
• WU Z., ZHANG M., ZHAO Z., LI W., TAO K. 2008. Synthesis of a Pd on Ni–B nanoparticle catalyst by the replacement reaction method for hydrodechlorination. J. Catal., 256 : 323–330.
• Sutton A.P., Chen J. 1990. Long-range Finnis–Sinclair potentials. Philos. Mag. Lett., 61 : 139–146.
• Rafii-Tabar H., Sulton A.P. 1991. Long-range Finnis-Sinclair potentials for f.c.c. metallic alloys. Philos. Mag. Lett., 63 : 217–224.
• Özdemir Kart S., Tomak M., Uludoğan M., Çağın T. 2006. Structural, thermodynamical, and transport properties of undercooled binary Pd–Ni alloys. Mater. Sci. Eng. A, 435–436 : 736–744.
• Çağin T., Kimura Y., Qi Y., Li H., Ikeda H., Johnsonb W.L., Goddard W.A. 1999. Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers. MRS Proc., 554 : 43.
• Smith W., Forester T.R. 1996. DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graph., 14 : 136–141.
• Nose S. 1984. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys., 81 : 511–519.
• Hoover W.G. 1985. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A, 31 : 1695–1697.
• Honeycutt J.D., Andersen H.C. 1987. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem. 91 : 4950–4963.
• Celtek M., Sengul S., Domekeli U., Canan C. 2016. Molecular dynamics study of structure and glass forming ability of Zr70Pd30 alloy. Eur. Phys. J. B, 89 : 65.
• Celik F.A., Kazanc S. 2013. Crystallization analysis and determination of Avrami exponents of CuAlNi alloy by molecular dynamics simulation. Phys. B Condens. Matter., 409 : 63–70.
• Celik F.A. 2014. Molecular dynamics simulation of polyhedron analysis of Cu–Ag alloy under rapid quenching conditions. Phys. Lett. A. 378 : 2151–2156.
• Sengul S., Celtek M., Domekeli U. 2017. Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy. Vacuum., 136 : 20–27.
• Celtek M., Sengul S., Domekeli U. 2017. Glass formation and structural properties of Zr50Cu50-xAlx bulk metallic glasses investigated by molecular dynamics simulations. Intermetallics, 84 : 62–73.