Structural, Energetic and Magnetic Properties of Co-M-Ni (M= Fe, Ag) Transition Metal Nanoalloys

Yıl 2021, , 1027 - 1037, 31.10.2021

Hüseyin Yıldırım

https://doi.org/10.35414/akufemubid.930848

Öz

In this study, a theoretical investigation about structural, energetic, and magnetic properties of Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) ternary nanoalloy systems has been performed. Our calculations have been performed combining Gupta and DFT approaches on chosen systems. The optimization results at Gupta level show that, Fe, Ag and Ni atoms prefer to locate on the surface and Co atoms tend to locate at the centre. From the excess energy analysis at Gupta level, Co1Fe6Ni6 and Co1Ag6Ni6 nanoalloys was found to be the most stable composition for Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) nanoalloys, respectively. Also, the Gupta level energetically does not compatible with the DFT level. The total magnetic moments of the nanoalloys and local magnetic moments and local charges of the atoms have been examined. It has been observed that the total magnetic moment of the 13 atom Co-M-Ni (M=Fe, Ag) nanoalloys increase by the addition of ferromagnetic Fe atoms and generally decrease by the addition of non-magnetic Ag atoms. The simulation results show that the structural, energetic, and magnetic properties of Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) nanoalloys vary depending on the composition.

Anahtar Kelimeler

Magnetic nanoalloys, Optimization, Density Functional Theory, Cobalt, Iron, Nickel

Co-M-Ni (M= Fe, Ag) Geçiş Metali Nanoalaşımlarının Yapısal, Enerjik ve Manyetik Özellikleri

Öz

Bu çalışmada, Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) üçlü nanoalaşım sistemlerinin yapısal, enerjik ve manyetik özellikleri hakkında teorik bir araştırma yapılmıştır. Hesaplamalarımız, seçilen sistemlerde Gupta ve DFT yaklaşımları birleştirilerek yapılmıştır. Gupta düzeyindeki optimizasyon sonuçları, Fe, Ag ve Ni atomlarının yüzeye yerleşmeyi tercih ettiğini ve Co atomlarının ise merkeze yerleşme eğiliminde olduğunu göstermektedir. Gupta düzeyindeki karışma enerjisi analizinden, Co1Fe6Ni6 ve Co1Ag6Ni6 nanoalaşımlarının sırasıyla Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) nanoalaşımları için en kararlı bileşim olduğu bulunmuştur. Ayrıca, Gupta düzeyi enerjik olarak DFT düzeyi ile uyumlu değildir. Nanoalaşımların toplam manyetik momentleri ve atomların lokal manyetik momentleri ve lokal yükleri de incelenmiştir. 13 atomlu Co-M-Ni (M= Fe, Ag) nanoalaşımlarının toplam manyetik momentinin ferromanyetik Fe atomlarının eklenmesiyle arttığı ve manyetik olmayan Ag atomlarının eklenmesiyle genellikle azaldığı görülmüştür. Simülasyon sonuçları, Co1FenNi12-n (n=0-12) ve Co1AgnNi12-n (n=0-12) nanoalaşımlarının yapısal, enerjik ve manyetik özelliklerinin kompozisyona bağlı olarak değiştiğini göstermektedir.

Anahtar Kelimeler

Manyetik nanoalaşımlar, Optimizasyon, Yoğunluk Fonksiyonel Teorisi, Kobalt, Demir, Nikel

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