مهندسی مکانیک مدرس

مهندسی مکانیک مدرس

تحلیل محاسباتی پیشرفته در مورد رفتار پلی‌کریستال نیترید بور: رویکرد دینامیک مولکولی و سطح پاسخ

نویسندگان
مصطفی احمدی نوخندان 1
علی دادرسی 2
فریبرز فروهنده 1
ولی پروانه 1
1 دانشگاه آزاد اسلامی، شاهرود، ایران
2 دانشگاه حکیم سبزواری، سبزوار، ایران
10.48311/mme.2025.24023
چکیده
در این مقاله، تحلیل رفتار شکست ساختار دو بعدی نیترید بور در دو حالت مونوکریستال و پلی کریستال مورد بررسی قرار گرفت. از شبیه سازی دینامیک مولکولی به عنوان یک روش مقرون به صرفه برای مدلسازی و آزمایش صفحات دو بعدی استفاده شد. عملکرد مکانیکی مونوکریستال نیترید بور به عنوان تابعی از دما در دو راستای آرمچیر و زیگزاگ بررسی شد. همچنین، خواص مکانیکی مدول یانگ، تنش و کرنش شکست برای پلی کریستال نیترید بور در حضور و عدم حضور ترک و در بازه­ی دمایی 100 تا 900 کلوین برای تعداد ناحیه­ی مختلف مورد آزمایش قرار گرفت. نتایج نشان داد که افزایش دما سبب کاهش خواص مکانیکی مونوکریستال نیترید بور می­شود و نتایج در راستای آرمچیر بالاتر از زیگزاگ گزارش شد. تغییرات نرخ کرنش موجب کاهش مدول یانگ شد و افزایش تعداد ناحیه در پلی کریستال نیترید بور کاهش خاصیت مکانیکی تنش شکست را به همراه داشت. همچنین، افزایش طول ترک سبب شد تا مقدار شدت تنش در این ساختار دو بعدی افزایش یابد. در بخش پایانی، مدلسازی به روش سطح پاسخ مرتبه دو دارای کمترین میانگین خطا در دو بخش آزمایش و آموزش بود و به عنوان مدل منتخب برگزیده شد. یافته­ها تغییرات قابل توجهی را در عملکرد مکانیکی بر اساس شرایط دمایی و ترکیب ساختاری نشان داد. پلی کریستال نیترید بور بسته به آرایش ریزساختاری خود، رفتارهای شکست متمایزی را ارایه کرد. علاوه بر این، روش سطح پاسخ به عنوان یک ابزار پیش‌بینی بسیار مؤثر ظاهر شد و قابلیت‌های مدلسازی دقیقی را برای نانوساختارهای نیترید بور ارایه کرد.










کلیدواژه‌ها
نیترید بور
خواص مکانیکی
نانوساختار
دینامیک مولکولی
پلی کریستال
مدلسازی

موضوعات

عنوان مقاله English

Cutting-Edge Computational Insights into Polycrystalline BN Behavior: A Molecular Dynamics and Response Surface Approach

نویسندگان English

Mostafa Ahmadi Nokhandan 1
Ali Dadrasi 2
faribirz forouhandeh 1
Vali Parvaneh 1
1 Islamic Azad University, Shahrood, Iran
2 Faculty of Engineering, Hakim Sabzevari University, Sabzevar, Iran
چکیده English

This paper analyzes the fracture behavior of two-dimensional boron nitride (BN) structures, examining both monocrystalline and polycrystalline states. Molecular dynamics simulation was employed as a cost-effective method for modeling and testing two-dimensional plates. The mechanical performance of monocrystalline BN was investigated as a function of temperature, in both armchair and zigzag directions. Additionally, the mechanical properties such as Young's modulus, fracture stress, and fracture strain were tested for polycrystalline BN in the presence and absence of cracks, across a temperature range of 100 to 900 K, for various region counts. The results indicate that increasing temperature reduces the mechanical properties of monocrystalline BN, with higher values observed in the armchair direction compared to the zigzag direction. Changes in strain rate led to a decrease in Young's modulus, while an increase in the number of regions in polycrystalline BN results in lower fracture stress. Additionally, greater crack length leads to an increase in stress intensity within this two-dimensional structure. Finally, the quadratic response surface method exhibited the lowest average error in both the test and train phases and was chosen as the selected model. The findings demonstrate significant variations in mechanical performance based on thermal conditions, and structural composition. Notably, polycrystalline BN exhibits distinct fracture behaviors depending on its microstructural arrangement, while monocrystalline BN shows directional mechanical advantages. Furthermore, the quadratic response surface method emerges as a highly effective predictive tool, offering accurate modeling capabilities for BN nanostructures

کلیدواژه‌ها English

Boron nitride
Mechanical properties
Nanostructure
molecular dynamics
polycrystal
Modeling
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مهندسی مکانیک مدرس
دوره 25، شماره 4
فروردین 1404
صفحه 191-202