Ünal DÖMEKELİ, Murat ÇELTEK, Sedat ŞENGÜL

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

Sıvı Pd25Ni75 nanoparçacığının katılaşma sıcaklığı ve atomik yapısının soğutma oranına bağlı değişimi molekülerdinamik benzetişimi kullanılarak incelendi. Soğutma oranının, sistemin atomik yapısı ve katılaşma noktasıüzerindeki 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 iseçiftler dağılım fonksiyonu, Honeycutt-Andersen çiftler analizi ve atomik konfigürasyondan belirlendi. Pd25Ni75nanoparçacığı için elde edilen sonuçlar katılaşmanın soğutma oranına bağlı yapısal dönüşüm diyagramı üzerindeözetlendi. Bulgularımız, sistemin atomik yapısının ve katılaşma sıcaklığının soğutma oranı ile direkt ilişkiliolduğunu göstermektedir.

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

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.

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