Yıl 2018, Cilt 7 , Sayı 1, Sayfalar 144 - 158 2018-06-29

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium
Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Sedat ŞENGÜL [1] , Murat ÇELTEK [2]


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.

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 (RWA) 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.


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Birincil Dil en
Konular Fen
Bölüm Makaleler
Yazarlar

Orcid: 0000-0003-2690-9354
Yazar: Sedat ŞENGÜL
Kurum: Trakya Üniversitesi Fizik Bölümü
Ülke: Turkey


Orcid: 0000-0001-7737-0411
Yazar: Murat ÇELTEK (Sorumlu Yazar)
Kurum: Trakya University Faculty of Education
Ülke: Turkey


Tarihler

Yayımlanma Tarihi : 29 Haziran 2018

Bibtex @araştırma makalesi { bitlisfen416922, journal = {Bitlis Eren Üniversitesi Fen Bilimleri Dergisi}, issn = {2147-3129}, eissn = {2147-3188}, address = {}, publisher = {Bitlis Eren Üniversitesi}, year = {2018}, volume = {7}, pages = {144 - 158}, doi = {10.17798/bitlisfen.416922}, title = {Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium}, key = {cite}, author = {ŞENGÜL, Sedat and ÇELTEK, Murat} }
APA ŞENGÜL, S , ÇELTEK, M . (2018). Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi , 7 (1) , 144-158 . DOI: 10.17798/bitlisfen.416922
MLA ŞENGÜL, S , ÇELTEK, M . "Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium". Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 7 (2018 ): 144-158 <https://dergipark.org.tr/tr/pub/bitlisfen/issue/38033/416922>
Chicago ŞENGÜL, S , ÇELTEK, M . "Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium". Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 7 (2018 ): 144-158
RIS TY - JOUR T1 - Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium AU - Sedat ŞENGÜL , Murat ÇELTEK Y1 - 2018 PY - 2018 N1 - doi: 10.17798/bitlisfen.416922 DO - 10.17798/bitlisfen.416922 T2 - Bitlis Eren Üniversitesi Fen Bilimleri Dergisi JF - Journal JO - JOR SP - 144 EP - 158 VL - 7 IS - 1 SN - 2147-3129-2147-3188 M3 - doi: 10.17798/bitlisfen.416922 UR - https://doi.org/10.17798/bitlisfen.416922 Y2 - 2018 ER -
EndNote %0 Bitlis Eren Üniversitesi Fen Bilimleri Dergisi Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium %A Sedat ŞENGÜL , Murat ÇELTEK %T Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium %D 2018 %J Bitlis Eren Üniversitesi Fen Bilimleri Dergisi %P 2147-3129-2147-3188 %V 7 %N 1 %R doi: 10.17798/bitlisfen.416922 %U 10.17798/bitlisfen.416922
ISNAD ŞENGÜL, Sedat , ÇELTEK, Murat . "Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium". Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 7 / 1 (Haziran 2018): 144-158 . https://doi.org/10.17798/bitlisfen.416922
AMA ŞENGÜL S , ÇELTEK M . Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2018; 7(1): 144-158.
Vancouver ŞENGÜL S , ÇELTEK M . Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2018; 7(1): 158-144.