بررسی اثر نقص هندسی و حذف اتم در ساختار ترکیبی گرافن- نیترید کربن به روش شبیه سازی دینامیک مولکولی

نوع مقاله : مقاله پژوهشی

نویسندگان

مهدی بینقی

علی دادرسی

محسن تقی زاده

گروه مهندسی مکانیک، دانشکده فنی مهندسی، دانشگاه حکیم سبزواری، سبزوار، ایران

10.22067/jacsm.2025.92540.1323

چکیده

در این مقاله، خواص مکانیکی ساختار ترکیبی گرافن-نیترید کربن با استفاده از شبیه سازی دینامیک مولکولی مورد بررسی قرار گرفت. حذف اتم های کربن و نیتروژن و حضور نقص های دایروی با قطرهای مختلف مطالعه شد. با استفاده از پتانسیل ترسوف، نقص دایروی با قطرهای 1/8، 6/10، 4/16 و 2/24 آنگستروم در دو راستای آرمچیر و زیگزاگ مورد تحلیل قرار گرفت. نتایج نشان داد که خواص مکانیکی ساختار ترکیبی از ساختارهای گرافن و نیترید کربن به صورت جداگانه، پایین تر است. همچنین، حذف اتم های نیتروژن اثر بیشتری بر خواص مکانیکی داشت. افزایش قطر نقص دایره باعث کاهش مدول یانگ از 23/802 گیگاپاسکال به 34/681 گیگاپاسکال در راستای آرمچیر شد. همچنین، مقدار تنش شکست به ترتیب 19/31 و 15/45 درصد در راستای زیگزاگ و آرمچیر کاهش یافت. نتایج این مطالعه نشان داد که نانوصفحات ترکیبی گرافن-نیترید کربن را می توان به عنوان یک ساختار امیدوارکننده برای کاربردهای مکانیکی و الکتریکی معرفی کرد.

کلیدواژه‌ها

گرافن

نیترید کربن

دینامیک مولکولی

خواص مکانیکی

نانوساختار

موضوعات

• مکانیک نانو ذرات

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عنوان مقاله English

Investigating the Effect of Geometric Defects and Vacancy in Graphene-Carbon Nitride Hybrid by Molecular Dynamics Simulation Method

نویسندگان English

Mehdi Beynaghi

Ali Dadrasi

Mohsen Taghi Zadeh

Department of Mechanical Engineering, Faculty of Engineering, Hakim Sabzevari University, Sabzevar, Iran

چکیده English

In this paper, the mechanical properties of hybrid structure of graphene-carbon nitride was investigated using molecular dynamics simulations. We studied the impact of vacancies and circular defects of various diameters on these properties. We analyzed circular defects with diameters of 1.8, 10.6, 16.4, and 2.24 Å in both armchair and zigzag directions using the Tersoff potential. The results indicate that the mechanical properties of the hybrid structure are inferior to those of graphene and carbon nitride individually. Additionally, the removal of nitrogen atoms had a more significant impact on mechanical properties. Increasing the diameter of the circular defect reduced the Young’s modulus from 802.23 GPa to 681.34 GPa in the armchair direction. Furthermore, fracture stress decreased by 31.19% and 45.15% in the zigzag and armchair directions, respectively. The results of this study showed that graphene-carbon nitride composite nanosheets can be introduced as a promising structure for mechanical and electrical applications.

کلیدواژه‌ها English

Graphene

Carbon nitride

Molecular dynamics

Mechanical properties

Nanostructure

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