بررسی خواص حرارتی نانوورق های دوبعدی کربن نیترید C2N به روش دینامیک مولکولی

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه نانوفناوری، دانشکده فنی، دانشگاه گیلان، رشت، ایران

2 گروه نانوفناوری- دانشکده فنی-دانشگاه گیلان-رشت

3 گروه مهندسی مکانیک، دانشگاه بین المللی امام خمینی (ره)، قزوین، ایران

چکیده

نیترید کربن متخلخل، دوبعدی و تک لایه به شکل C2N ماده نوینی است که سنتز آن اخیرا گزارش شده و به دلیل خواص جالب آن مورد توجه محققان حوزه نانو قرار گرفته است. در این مطالعه، با استفاده از شبیه سازی دینامیک مولکولی کلاسیک به بررسی خواص حرارتی این ماده پرداخته شده است. اثر طولهای مختلف از 10 تا 200 نانومتر و در محدوده دمایی 200 تا 600 کلوین بر هدایت حرارتی مورد بررسی قرار گرفت. نتایج بیانگر آن است که هدایت حرارتی ساختار به شدت به طول و دمای آن وابسته بوده و با افزایش طول و کاهش دمای ساختار، افزایش می یابد.
همچنین هدایت حرارتی ساختار تحت اعمال کرنش تک‌محوری و دومحوری مورد بررسی قرار گرفت و مشاهده شد بر خلاف برخی ساختارهای دوبعدی مانند گرافن، هدایت حرارتی ساختار ابتدا تا مقادیر کرنش 12% و 4% به ترتیب برای کرنش تک محوری و دومحوری افزایش و سپس در کرنشهای بیشتر کاهش می یابد و در نهایت به مقداری کمتر از هدایت حرارتی ساختار بدون کرنش میرسد. بررسی بیشتر مشخص نمود که در ابتدای اعمال کرنش تا مقادیر فوق، کاهش چین و چروک در ساختار رخ میدهد که در نتیجه باعث افزایش هدایت حرارتی میشود.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

A molecular dynamics study on the thermal properties of two-dimensional C2N carbon nitride nanosheets

نویسندگان [English]

  • Davood Bandi 1
  • Yaser Bahari 2
  • Ali Rajabpour 3
1 Nanotechnology Department, Faculty of Engineering, University of Guilan, Rasht, Iran
2 Nanotechnology Department, Faculty of Engineering, University of Guilan, Rasht, Iran
3 Mechanical Engineering Department, Imam Khomeini International University, Qazvin, Iran
چکیده [English]

Porous, two-dimensional and monolayer carbon nitride in the form of C2N is a new material that is recently synthesized and has drawn attentions of researchers in nanoscience due to its interesting properties. In the current study, thermal properties of this material is investigated using molecular dynamics simulations. The effect of different lengths from 10 to 200 nm and over temperatures ranging from 200 to 600 K on the thermal conductivity are explored. The results show that the thermal conductivity of the structure is strongly dependent on the length and its temperature in that it increases by increasing the length and decreasing the temperature of the structure.
Also, the thermal conductivity of the structure was investigated under both uniaxial and biaxial strains. It was interestingly observed that unlike similar 2D structures such as graphene, the thermal conductivity first increases up to strain values of 12% and 4%, respectively for uniaxial and biaxial strains which then falls to lower values than that of the strain-free counterpart. Further analysis showed that a decrease in the wrinkling of the structure occurs up to the above-mentioned strains resulting in smoothening of the structure and increment in the thermal conductivity as a result.

کلیدواژه‌ها [English]

  • Thermal conductivity
  • C2N
  • nanostructure
  • molecular dynamics
  • strain
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