The Evolution of Atomic Structure of the Zr48Cu36Ag8Al8 Bulk Metallic Glass in the Rapid Cooling Process

Yıl 2019, Cilt: 23 Sayı: 3, 954 - 962, 25.12.2019

Murat Çeltek , Sedat Şengül , Ünal Dömekeli

https://doi.org/10.19113/sdufenbed.566570

Cited By: 5

Öz

In our study, atomic structure and glass formation
process of Zr₄₈Cu₃₆Al₈Ag₈
quaternary alloy was investigated by molecular dynamic simulation using
embedded atom method. The average volume-temperature curve, the pair
distribution function (PDF) and the pair analysis method were used to
investigate the glass transition process and the atomic structure development
depending on the temperature. The total PDF, g(r), calculated at 300 K is in
good agreement with previously reported experimental g(r). On the other hand, the
glass transition temperature determined by using the average volume-temperature
graph is close to that achieved with experimental works. The peaks of the partial
PDFs of the Zr-Zr and Cu-Cu pairs inhibit a normal upward trend due to the
temperature drop, whereas the peaks of the Al-Al and Ag-Ag pairs exhibit an
abnormal behavior by producing very high peaks. The reason for this
behavior was the aggregation of Al and Ag atoms in the simulation cell. When
the microstructure of the system was examined, it was observed that the 1431,
1541 and 1551 bonded pairs which are indicative of the short range order were
dominant in all temperatures. The increase in the fraction of the 1551 bonded
pairs, which represent the ideal icosahedral order together with the decreasing
temperature, shows that the short range order of the system continues to
develop and increase.

Anahtar Kelimeler

Bulk metallic glasses, Molecular dynamic simulation, Pair distribution function, Aggregation

Hızlı Soğutma Sürecinde Dörtlü Zr48Cu36Ag8Al8 İri Hacimli Metalik Camının Atomik Yapısının Gelişimi

Öz

Çalışmamızda Zr₄₈Cu₃₆Al₈Ag₈
dörtlü alaşımının atomik yapısı ve cam oluşturma süreci moleküler dinamik
simülasyon ile gömülü atom metodu kullanılarak araştırıldı. Cam geçiş sürecini
ve sıcaklığa bağlı atomik yapı gelişimini araştırmak için ortalama
hacim-sıcaklık eğrisi, çiftler dağılım fonksiyonu (PDF) ve çift analiz metodu
kullanıldı. 300 K’de hesaplanan toplam PDF, g(r),
daha önce rapor edilen deneysel g(r)
ile iyi bir uyum sağlamaktadır. Öte yandan ortalama hacim-sıcaklık grafiğinden
yararlanılarak belirlenen cam geçiş sıcaklığı da deneysel değerlerle
birbirlerine yakındır. Zr-Zr ve Cu-Cu çiftlerinin kısmi PDF'lerin pikleri
sıcaklık düşüşüne bağlı olarak normal bir artış eğilimi gösterirken, Al-Al ve
Ag-Ag çiftleri ise çok yüksek pikler üreterek anormal bir davranış
sergilemektedir. Bu davranışın nedeninin simülasyon hücresindeki Al ve Ag
atomlarının topaklanması olduğu görülmüştür. Sistemin mikro yapısı
incelendiğinde ise kısa menzil düzenin göstergesi olan 1431, 1541 ve 1551 bağlı
çiftlerinin bütün sıcaklıklarda baskın olduğu gözlenmiştir. Azalan sıcaklıkla
birlikte özellikle ideal ikosahedral düzeni temsil eden 1551 bağlı çiftlerinin
oranının artması sistemin kısa menzil düzeninin gelişerek artmaya devam
ettiğini göstermektedir. 

Anahtar Kelimeler

İri hacimli metalik camlar, Moleküler dinamik simülasyon, Çiftler dağılım fonksiyonu, Topaklanma

Teşekkür

Çalışmanın tartışma sürecinde eşsiz ve faydalı fikirlerini bizimle paylaşan Dr. Cem CANAN ve Dr. Mutlu ÇOLAKOĞULLARI’na teşekkürü borç biliriz. Ayrıca bu çalışmanın yapılabilmesi için gerekli ortamı sağlayan Trakya Üniversitesi Eğitim Fakültesine teşekkür ederiz.

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