Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

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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