SavedAdd your journal

Journals / Karaelmas Fen ve Mühendislik Dergisi / 2021 / Cilt: 11 - Sayı: 2

Structural and Dynamic Properties of 38-atom Ni-Pt-Cu Ternary Nanoalloys

38 Atomlu Ni-Pt-Cu Üçlü Nanoalaşımlarının Yapısal ve Dinamik Özellikleri

Hüseyin YILDIRIM
Haydar ARSLAN
Pages
114–122
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Also, dynamic behaviours of the most stable composition obtained as a result of optimization in melting process investigated by different analysis method such as Bond-angle analysis (BAA) and root mean square displacement (RMSD).

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, global optimizations of Ni6PtnCu32-n (n=0-32) ternary nanoalloys were performed by modelling interatomic interactions with Gupta many-body potential and by Basin Hopping algorithm.
📊
Key Findings & Data:Melting temperatures of Ni6PtnCu32-n (n=0-32) ternary nanoalloys were investigated with the MD simulations in canonical ensemble conditions (NVT).
💡
Conclusion & Impact:Also, dynamic behaviours of the most stable composition obtained as a result of optimization in melting process investigated by different analysis method such as Bond-angle analysis (BAA) and root mean square displacement (RMSD).
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Optimizasyon · erime sıcaklığı · nikel

Abstract

In this study, global optimizations of Ni6PtnCu32-n (n=0-32) ternary nanoalloys were performed by modelling interatomic interactions with Gupta many-body potential and by Basin Hopping algorithm. Stability of nanoalloys were investigated with the excess energy analysis and bond number analysis. The global minimum structures of all compositions obtained as a result of optimization were taken as the initial configurations in Molecular Dynamics (MD) simulations. Melting temperatures of Ni6PtnCu32-n (n=0-32) ternary nanoalloys were investigated with the MD simulations in canonical ensemble conditions (NVT). Caloric curve and Lindemann index were used to determine the melting transitions. As a result of MD simulations of Ni6PtnCu32-n (n=0-32) ternary nanoalloys, it was determined that the melting temperatures fluctuate depending on the composition. Also, dynamic behaviours of the most stable composition obtained as a result of optimization in melting process investigated by different analysis method such as Bond-angle analysis (BAA) and root mean square displacement (RMSD).

Özet

Bu çalışmada, Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımların global optimizasyonları atomlar arası etkileşmeler Gupta çok cisim potansiyeli ile modellenerek ve Basin-Hopping algoritması kullanılarak gerçekleştirilmiştir. Nanoalaşımların kararlılığı fazlalık enerji analizi ve bağ sayısı analizi ile incelenmiştir. Optimizasyon sonucunda elde edilen tüm kompozisyonların global minimum yapıları, Moleküler Dinamik (MD) simülasyonlarında başlangıç konfigürasyonları olarak alınmıştır. Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımlarının erime sıcaklıkları Kanonik topluluk (NVT) koşullarında MD simülasyonları ile incelenmiştir. Erime geçişlerini belirlemek için kalorik eğri ve Lindemann kriteri kullanılmıştır. Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımların MD simülasyonları sonucunda erime sıcaklıklarının kompozisyona bağlı olarak dalgalanmalar gösterdiği tespit edilmiştir. Ayrıca, erime sürecinde optimizasyon sonucunda elde edilen en kararlı kompozisyonların dinamik davranışları Bağ-Açı analizi (BAA) ve kare ortalama yer değiştirmelerin karekökü (RMSD) gibi farklı analiz yöntemleri ile incelenmiştir.

🔖

Cite This Article

YILDIRIM, H., ARSLAN, H. (2021). Structural and Dynamic Properties of 38-atom Ni-Pt-Cu Ternary Nanoalloys. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 11 - Sayı: 2, 114–122. https://ajindex.com/articles/415594

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (1)

  1. Referans1 Ackland, G. J., Jones, A. P., 2006. Applications of local crystal structure measures in experiment and simulation. Phys. Rev. B, 73, 054104. https://doi.org/10.1103/PhysRevB.73.054104 Referans2 Arslan, H., Garip, A. K., Johnston, R. L., 2015. Theoretical Study of the Structures and Chemical Ordering of Cobalt-Palladium Nanoclusters. Phys. Chem. Chem. Phys., 17, 28311-28321. https://doi.org/10.1039/C5CP01029B Referans3 Bruma, A., Ismail, R., Paz-Borbon, L. O., Arslan, H., Barcaro, G., Fortunelli, A., Li, Z. Y., Johnston, R. L., 2013. DFT study of the structures and energetics of 98-atom AuPd clusters. Nanoscale, 5, 646-652. https://doi.org/10.1039/C2NR32517A Referans4 Bush, I. J., Todorov, I. T., Smith, W., 2006. DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method. Comput. Phys. Commun., 175(5), 323-329. https://doi.org/10.1016/j.cpc.2006.05.001 Referans5 Cao, X., Han, Y., Gao, C., Xu, Y., Huang, X., Willander, M., Wang, N., 2014. Highly catalytic active PtNiCu nanochains for hydrogen evolution reaction. Nano Energy, 9, 301–308. https://doi.org/10.1016/j.nanoen.2014.08.008 Referans6 Cao, L., Zhao, Z., Liu, Z., Gao, W., Dai, S., Gha, J., Xue, W., Sun, H., Duan, X., Pan, X., Mueller, T., Huang, Y., 2019. Differential Surface Elemental Distribution Leads to Significantly Enhanced Stability of PtNi-Based ORR Catalysts. Matter, 1(6), 1567-1580. https://doi.org/10.1016/j.matt.2019.07.015 Referans7 Carpenter, M. K., Moylan, T. E., Kukreja, R. S., Atwan, M. H., Tessema, M. M., 2012. Solvothermal Synthesis of Platinum Alloy Nanoparticles for Oxygen Reduction Electrocatalysis. J. Am. Chem. Soc., 134 (20), 8535–8542. https://doi.org/10.1021/ja300756y Referans8 Chaves, A. S., Rondina, G. G., Piotrowski, M. J., Da Silva J. L. F., 2015. Structural formation of binary PtCu clusters: A density functional theory investigation. Comput. Mater. Sci., 98, 278–286. https://doi.org/10.1016/j.commatsci.2014.11.022 Referans9 Cleri, F., Rosato, V., 1993. Tight-binding potentials for transition metals and alloys. Phys. Rev. B, 48(1), 22-33. https://doi.org/10.1103/PhysRevB.48.22 Referans10 Cuevas-Muniz, F. M., Gurrola, M. P., Tellez-Vazguez, O., Esparza, R., Guerra-Balcazar, M., Arriaga, L. G., Ledesma-Garcia, J., 2015. Correlation between theoretical data and experimental selective properties of PtAg core-shell nanoparticles for oxygen reduction reactions. Int. J. Hydrog. Energy, 40(48):17284–17290. https://doi.org/10.1016/j.ijhydene.2015.