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

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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