Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Year 2018, , 144 - 158, 29.06.2018

Sedat Şengül Murat Çeltek

https://doi.org/10.17798/bitlisfen.416922

Cited By: 6

Abstract

Structural
evolution of monatomic metallic liquid hafnium under high pressures of 0-50 GPa
has been investigated by molecular dynamics (MD) simulations using the tight-binding
many body potentials during rapidly solidified processes. The structural
evolution and glass formation process have been analyzed by using pair distribution
functions (PDF), Wendt-Abraham (R^WA) parameter, Honeycutt-Andersen (HA) and Voronoi tessellation (VT) methods. When the system has been cooled with a cooling rate of 2x10¹³ Ks^-1,
the glassy states are obtained for P≤40 GPa pressures and the crystalline phase
is obtained at P=50 GPa pressure. The number of face-centered
cubic (fcc) and hexagonal close-packed (hcp) (fcc + hcp) type bonded
pairs increase dramatically, while the number of perfect icosahedra, distorted
icosahedra and body-centered cubic (bcc) type bonded
pairs decreases with increasing of pressure. This is an indication that the
solidification process of the system begins with nucleation in the liquid and
that nucleation growth with increasing pressure continues to develop. The
results show that the variation of local atomic bonded pairs is of great
importance to understand the glass formation and crystallization process.
However, it has been observed that the applied high pressure weakened
icosahedral order and increased the fraction of other clusters in glassy hafnium
at low temperatures. Furthermore, it has been observed that all glass
transition temperatures (Tg), main bond types and main base clusters change with
increasing pressure.

Keywords

Metallic Glasses, Glass Forming Ability, Molecular Dynamics Simulation, Pair Analysis, Pressure Effect, Hafnium

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Abstract

Mono-atomik metalik sıvı hafniyumun 0-50 GPa yüksek
basınçları altındaki yapısal değişimi, hızlı katılaştırma süreci sırasında
sıkı-bağlı çok cisim potansiyeli kullanılarak moleküler dinamik benzetimleri
ile araştırılmıştır. Yapısal gelişim ve cam oluşum süreçleri çiftler dağılım
fonksiyonları, Wendt-Abraham parametresi, Honeycutt-Andersen ve Voronoi
tessellation metotları kullanılarak analiz edilmiştir. Sistem 2x10¹³
Ks^-1'lik bir soğutma oranı ile soğutulduğunda, P≤40 GPa olan basınçlar
için camsı yapı ve P = 50 GPa basıncında da kristal faz elde edildi. Basıncın
artmasıyla, yüzey merkezli kübik (fcc) ve altıgen sıkı paketlenmiş (hcp) (fcc +
hcp) tipi bağlı çiftlerin sayısı çarpıcı bir şekilde artarken, mükemmel
icosahedra, bozuk icosahedra ve cisim merkezli kübik (bcc) tipi bağlı çiftlerin
sayısı azalmıştır. Bu, sistemin katılaşma sürecinin sıvıda çekirdeklenme ile
başladığını ve artan basınçla çekirdeklenmenin gelişmeye devam ettiğini
gösterir. Sonuçlar, yerel atomik bağlı çiftlerin varyasyonunun, cam oluşumu ve
kristalleşme sürecinin anlaşılması açısından büyük önem taşıdığını
göstermektedir. Bununla birlikte, uygulanan yüksek basıncın icosahedral düzeni
zayıflattığı ve düşük sıcaklıklarda camsı hafniyumdaki diğer kümelerin sayısını
arttırdığı gözlenmiştir. Ayrıca, cam geçiş sıcaklıklarının, ana bağlı tiplerin
ve ana temel kümelerinin artan basınçla değiştiği gözlenmiştir.

Keywords

Metalik Camlar, Cam Şekillendirme Yeteneği, Moleküler Dinamik Simülasyon, Çift Analizi, Basınç Etkisi, Hafniyum

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