The Effect of pressure on phase transformation in liquid Cu cluster at different cooling rates: a molecular dynamics study

Year 2019, Volume: 9 Issue: 4, 2009 - 2018, 01.12.2019

Sefa Kazanç

Abstract

In this study, structural changes in
the liquid phase Cu cluster structure under different pressure values for 2x10¹³
K/s and 2x10¹² K/s cooling rates were determined by molecular
dynamic simulation method. Inter atomic interactions for the NVT statistical
ensemble were calculated using the Quantum Sutton-Chen (K-SC) potential
function. Structural transitions during the cooling process from liquid phase
were determined by using changes in cohesive energy (E_C) and radial
distribution function (RDF). The Cu cluster structure was found to
transformation directly from the liquid-amorphous phase to the fcc
(surface-centered cubic structure) unit cell crystalline phase during the
cooling processes. Increased pressure values were found to be effective on
phase transformation times.

Keywords

Nanomaterial, cluster, Quantum Sutton-Chen, Cooling rate

Farklı Hızlarda Soğutulan Sıvı Cu Kümeli Yapısındaki Faz Dönüşümüne Basıncın Etkisi: Moleküler Dinamik Çalışması

Abstract

Bu çalışmada, sıvı fazdaki Cu kümeli yapısının
(cluster) 2x10¹³ K/s ve 2x10¹² K/s soğutma hızları için
farklı basınç değerleri altında yapısal değişimlerini belirlemek için moleküler
dinamik benzetimi kullanıldı. NVT istatistiksel topluluğuna sahip moleküler
dinamik hücresindeki atomlar arası etkileşmeleri hesaplamak için Kuantum
Sutton-Chen (K-SC) potansiyel fonksiyonu kullanıldı. Sıvı fazdan soğutma
işlemleri esnasında meydana gelen yapısal geçişler kohesif enerjideki (E_c)
değişimler ve radyal dağılım fonksiyonu (RDF) kullanılarak belirlenmeye
çalışıldı. Cu kümeli yapısının soğutma işlemleri esnasında sıvı-amorf fazdan,
fcc (yüzey merkezli kübik yapı) birim hücreli kristal faza doğrudan geçiş
yaptığı tespit edildi. Artan basınç değerlerinin faz geçiş süreleri üzerinde
etkili olduğu görüldü.  

Keywords

Nanomalzeme, kümeli yapı, kuantum Sutton-Chen, soğutma oranı

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