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Journals / Bitlis Eren Üniversitesi Fen Bilimleri Dergisi / 2026 / Volume: 8 Issue: 4

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

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

Ünal Dömekeli(TRAKYA ÜNİVERSİTESİ, FEN FAKÜLTESİ)0000-0003-1469-2602
Murat Çeltek(TRAKYA ÜNİVERSİTESİ, EĞİTİM FAKÜLTESİ)0000-0001-7737-0411
Sedat Şengül(TRAKYA ÜNİVERSİTESİ, FEN FAKÜLTESİ)0000-0003-2690-9354
Pages
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Publication Date
2019-12-24
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Our findings show that the atomic structure and solidification temperature of the system are directly related to the cooling rate.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The change in solidification temperature and atomic structure of the liquid Pd 25 Ni 75 nanoparticle depending on the cooling rate was investigated using molecular dynamics simulations.
📊
Key Findings & Data: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.
💡
Conclusion & Impact:Our findings show that the atomic structure and solidification temperature of the system are directly related to the cooling rate.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Pd-Ni nanoparticle · MD simulation · cooling rate

Abstract

The change in solidification temperature and atomic structure of the liquid Pd 25 Ni 75 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 Pd 25 Ni 75 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.

Özet

Sıvı Pd 25 Ni 75 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. Pd 25 Ni 75 nanoparçacığı için e lde 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.

🔖

Cite This Article

Dömekeli, Ü., Çeltek, M., Şengül, S. (2019). Investigation of the effect of cooling rate on the solidification process of liquid Pd25Ni75 nanoparticles by molecular dynamics simulation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, Volume: 8 Issue: 4. https://ajindex.com/articles/1376266

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  61. Cleveland C.L., Luedtke W.D., Landman U. 1999. Melting of gold clusters. Phys. Rev. B., 60: 5065–5077.
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  66. Neyts E.C., Bogaerts A. 2009. Numerical Study of the Size-Dependent Melting Mechanisms of Nickel Nanoclusters. J. Phys. Chem. C., 113: 2771–2776.
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  76. 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.
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  78. Bai X.-M., Li M. 2006. Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach. J. Chem. Phys., 124: 124707.
  79. 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.
  80. 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.
  81. 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.
  82. 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.
  83. Sutton A.P., Chen J. 1990. Long-range Finnis–Sinclair potentials. Philos. Mag. Lett., 61: 139–146.
  84. Rafii-Tabar H., Sulton A.P. 1991. Long-range Finnis-Sinclair potentials for f.c.c. metallic alloys. Philos. Mag. Lett., 63: 217–224.
  85. 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.
  86. 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.
  87. Smith W., Forester T.R. 1996. DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graph., 14: 136–141.
  88. Nose S. 1984. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys., 81: 511–519.
  89. Hoover W.G. 1985. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A, 31: 1695–1697.
  90. 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.
  91. 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.
  92. 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.
  93. Celik F.A. 2014. Molecular dynamics simulation of polyhedron analysis of Cu–Ag alloy under rapid quenching conditions. Phys. Lett. A. 378: 2151–2156.
  94. 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.
  95. 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.