Investigation of structural properties of boron carbide nanosystems under mechanical and thermal effects: Molecular dynamics simulations

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Tezin Türü: Doktora

Tezin Yürütüldüğü Kurum: Orta Doğu Teknik Üniversitesi, Mühendislik Fakültesi, Kimya Mühendisliği Bölümü, Türkiye

Tezin Onay Tarihi: 2014

Öğrenci: YUSUF ŞİMŞEK

Eş Danışman: NAİME ASLI SEZGİ, ŞAKİR ERKOÇ

Özet:

Structural properties of various boron-carbide nanosystems with different sizes have been investigated by performing classical molecular dynamics simulation techniques at several temperatures. Studied boron carbide systems are icosahedral nanoribbons and nanosheets, graphene like armchair and zigzag type of monolayer and bilayer boron carbide nanoribbons and nanosheets, armchair and zigzag type of boron carbide nanotubes, cubic form nanorods and nanosheets. Stillinger-Weber potential energy function parameters modified for boron carbide systems have been used for atomistic simulations. In order to investigate the size and thermal effect, models have been prepared generally in four different sizes and simulated at 1 K, 300 K, 600 K and 900 K. Uniaxial strain effect along the model direction has been investigated at two different strain rates (slow and fast) for nanoribbon, nanotube and nanorod structures. Similarly biaxial strain effect has been studied for nanosheet structures.