Sıcaklık ve gerinim hızının grafen benzeri $C_4N_3$ yapısının mekanik özellikleri üzerindeki etkisi

Son yıllarda, iki boyutlu (2B) karbon bazlı nanomalzemeler sahip oldukları yüksek fiziksel özellikleri nedeniyle önemli ilgi görmektedir. Bu araştırmada, grafen benzeri $C_4N_3$ yapısının mekanik özellikleri moleküler dinamik (MD) simülasyonları kullanılarak detaylı bir şekilde incelenmiştir. MD simulasyonları sonuçlarına göre, bu yapı üstün mekanik özellikler (çekme dayanımı, elastisite modülü ve kopma gerinimi) göstermektedir. Grafen benzeri $C_4N_3$ yapısının mekanik özellikleri farklı yükleme yönlerinde 200 K ile 900 K arasındaki beş farklı sıcaklıkta ve $10^7 s^{-1} ile 10^9 s^{-1}$ arasındaki farklı gerinim hızlarında incelenmiştir. MD sonuçları, bu 2B yapıların mekanik özelliklerinin, sıcaklık arttıkça, yüksek sıcaklığın zayıflatma etkisi nedeniyle yavaş yavaş azaldığını göstermektedir. MD sonuçları, bu yapının mekanik özelliklerinin, yüksek sıcaklığın atomlar arasındaki bağlanma enerjisini zayıflatma etkisi nedeniyle sıcaklık arttıkça yavaş yavaş azaldığı görülmektedir. Ayrıca, gerinim hızı arttığında, mekanik özellikler artış eğilimi göstermektedir. Bu yapının mekanik özellikleri armchair ve zigzag yönlerinde gerçekleştirilen yüklemeler sonucunda izotropiktir. Ek olarak, 300 K'de grafen benzeri$C_4N_3$ yapısının deformasyon süreci incelenmiştir. MD simülasyon sonuçları göstermiştir ki bu yapın gevrek kırılma mekanizmasına sahiptir. Bu çalışma sonuçlarının, gerçekleştirilecek 2B karbon-bazlı nano cihazların mekanik yönetimi için fayda sağlayacağı beklenmektedir.

The influence of temperature and strain rate on the mechanical properties of graphene-like $C_4N_3$ structure

Two-dimensional (2D) carbon-based nanomaterials have received significant attention because of their high physical properties, in recent years. In this investigation, the mechanical properties of graphene-like $C_4N_3$ structure are studied in detail, using molecular dynamics (MD) simulations. According to the results of MD simulations, this structure shows superior mechanical properties (ultimate tensile strength, Young’s modulus and failure strain). The mechanical properties of graphene-like $C_4N_3$ structure are also examined at five distinct temperatures between 200 K and 900 K along the different loading directions and various strain rates from $10^7 s^{-1} ile 10^9 s^{-1}$. MD results show that the mechanical properties of this structure gradually decrease as temperature increases, due to the weakening effect of high temperature on the binding energy between atoms. Furthermore, as the strain rate increases, it is revealed that the mechanical properties show an increasing trend. The mechanical properties of this structure are isotropic as a result of loading in the armchair and zigzag directions. Additionally, at 300 K, the failure process of graphene-like $C_4N_3$ structure is examined. MD simulation results demonstrate that this structure has brittle failure mechanism. The results of this study may be considered helpful for future works of mechanical management of 2D carbon-based nanodevices.

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