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

Yıl 2019, Cilt: 8 Sayı: 4, 1258 - 1268, 24.12.2019

Ünal Dömekeli , Murat Çeltek , Sedat Şengül

Öz

Sıvı Pd₂₅Ni₇₅ 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. Pd₂₅Ni₇₅ nanoparçacığı için elde 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.

Anahtar Kelimeler

Pd-Ni nanoparcaçık, MD benzetişim, soğutma oranı

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

Öz

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.

Anahtar Kelimeler

Pd-Ni nanoparticle, MD simulation, cooling rate

Kaynakça

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