Investigation of Cooling Rate Effect of Liquid Vanadium on the Crystallization Process with Molecular Dynamic Simulation Method

Öz

The microstructural changes of vanadium in the heating and cooling processes and the effects of the cooling rate on the crystallization process were investigated by the molecular dynamics simulations method using the embedded atom method. The effect of the cooling rate was investigated using eight different cooling rates (Q=0.05-10 K/ps), and the results were analyzed and discussed in detail using the pair distribution function, Honeycutt-Andersen and Voronoi tessellation analysis methods. It was observed that the pair distribution function and structure factor calculated around the melting point were consistent with the experimental results. Starting from the crystallization temperature point for slower cooling rates, there was a sudden and sharp increase in the number of 1441 and 1661 bounded pairs and <0,6,0,8> clusters representing the ideal bcc crystal structure. It was observed that the distributions of these bonded pairs and clusters at lower temperatures were nearly overlapping with the results obtained during the heating process. These results are clear evidence that the system transition from liquid to ideal bcc crystal structure for slow cooling rates. When the system was cooled faster, it was observed that it formed in other crystal clusters besides bcc clusters.

Anahtar Kelimeler

• Crystallization
• Embedded Atom Method
• Voronoi Tessellation
• Pair Analysis

Sıvı Vanadyumun Kristalizasyon Sürecine Soğutma Oranı Etkisinin Moleküler Dinamik Benzetim Metodu ile İncelenmesi

Öz

Isıtma ve soğutma süreçlerinde vanadyumun mikro yapısal değişimleri ve soğutma hızının kristalizasyon süreci üzerine etkileri gömülü atom metodu kullanılarak moleküler dinamik benzetim yöntemi ile araştırıldı. Soğutma oranın etkisi sekiz farklı soğutma oranı (Q=0.05-10 K/ps) kullanılarak araştırıldı ve sonuçlar çiftler dağılım fonksiyonu, Honeycutt-Andersen ve Voronoi mozaikleme analiz yöntemleri kullanılarak analiz edildi ve ayrıntılı bir şekilde tartışıldı. Erime noktası civarında hesaplanan çiftler dağılım fonksiyonu ve yapı faktörünün deneysel sonuçlarla tutarlı olduğu gözlenmiştir. Daha yavaş soğutma oranları için kristalizasyon sıcaklığından başlayarak ideal bcc kristal yapıyı temsil eden 1441 ve 1661 bağlı çiftlerinin ve <0,6,0,8> kümelerinin ani ve bir o kadar keskin bir artışı izlenmiştir. Daha düşük sıcaklıklarda söz konusu bağlı çiftlerin ve kümelerin dağılımlarının ısıtma sürecinde elde edilen sonuçlarla neredeyse üst üste olduğu gözlenmiştir. Bu sonuçlar yavaş soğutma oranları için sistemin sıvı yapıdan ideal bcc kristal yapıya geçiş yaptığının açık delilidir. Sistem daha hızlı soğutulduğunda, bcc kümelerin yanı sıra başka kristal kümelerin de oluştuğu gözlenmiştir.

Anahtar Kelimeler

• Kristalizasyon
• Gömülü Atom Metodu
• Çiftler Analiz
• Voronoi Mozaikleme

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