Research Article
Bakırın ısıl genleşme katsayısının moleküler dinamik simülasyonuyla araştırılması: Boyut ve kristal sayısının tek- ve çok-kristalli yapılar üzerindeki etkisi
Abstract
Bakır, hem makro hem de nanoölçekte, sahip olduğu mekanik, elektronik, optik ve termal özelliklerin benzersiz kombinasyonu nedeniyle bilimsel ve teknolojik olarak araştırmacıların dikkatini çekmiştir. Nanoölçeklerde yapı-özellik ilişkilerinin anlaşılması, NEMS ve MEMS uygulamaları için önemlidir. Termal genleşme katsayısı (TGK) bu özelliklerden biridir. TGK için modeller tek-kristalli (TKY) ve çok-kristalli (ÇKY) olarak oluşturuldu. TKY ve ÇKY modeller, farklı boyutta 5 ana seri olarak oluşturuldu. Bunun yanında, ÇKY modellerinin her birinin farklı tane sayılı 5 farklı alt serisi bulunmaktadır. Böylece, TKY araştırmalar, faklı boyuttaki 5 model üzerinde yürütülürken, ÇKY hesaplamaları farklı boyut ve farklı tane sayılı olmak üzere 25 model üzerinde yapılmıştır. Bu çalışmalarda, TGK üzerinde; i-) TKY’de boyut değişiminin, ii-) belirli bir sabit boyuttaki ÇKY’de artan tane sayısının, iii-) farklı boyutlardaki ÇKY’de boyut artışına bağlı olarak tane sayısının etkileri incelenmiştir. Boyut ve tane sayısı değişiminin, TGK üzerindeki etkileri için hazırlanan ÇKY’lerde, farklı boyutlardaki ÇKY'lerin tane sayısı artışları, farklı boyutlardaki modellerin aynı alt serilerinde ortalama tane hacmi (OTH) aynı olacak şekilde ayarlanmıştır. Böylece, hem yapının boyutunun, hem tane sayısının ve hem de aynı ortalama tane hacminin farklı sıcaklıklarda TGK’ye etkisi derinlemesine incelenebilmiştir. Sonuçlar literatür ile iyi bir uyum göstermiştir. MDS ile yapılan hesaplamalarda, gömülü atom modelinin (GAM) potansiyel enerji fonksiyonu (PEF) kullanılmıştır.
Keywords
Bakır tek- ve çok-kristal nano-yapı Termal genleşme katsayısı Moleküler dinamik simülasyon Gömülü atom modeli(GAM)
Ethical Statement
Yok
Supporting Institution
TÜBİTAK ULAKBİM- TRUBA Kaynakları
Thanks
Bu yazıda bildirilen sayısal hesaplamalar tamamen/kısmen TÜBİTAK ULAKBİM, Yüksek Performans ve Grid Hesaplama Merkezi'nde (TRUBA kaynakları) yapılmıştır.
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Year 2025,
Volume: 40 Issue: 2, 1269 - 1278, 03.02.2025
Abstract
References
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- 23. Daw M.S., Baskes M.I., Embedded-atom method: Derivation and application to impurities, surfaces and other defects in metal, Physical Review B, 29 (12), 6443-6453, 1984.
- 24. Folies S.M., Baskes M.I., Daw, M.S., Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys, Physical Review B, 33 (12), 7983-7991, 1986.
- 25. Bogatyrenko S., Kryshtal A., Thermal expansion coefficients of Ag, Cu and diamond nanoparticles: In situ TEM diffraction and EELS measurements, Materials Characterization, 178, 111296-1-11296-6, 2021.
There are 25 citations in total.
Details
| Primary Language | Turkish |
|---|---|
| Subjects | Computational Material Sciences |
| Journal Section | Makaleler |
| Authors | |
| Early Pub Date | February 3, 2025 |
| Publication Date | February 3, 2025 |
| Submission Date | April 29, 2024 |
| Acceptance Date | November 8, 2024 |
| Published in Issue | Year 2025 Volume: 40 Issue: 2 |