مدلسازی و شبیه‌سازی دینامیک مولکولی خواص مکانیکی نانوکامپوزیت‌های Al-TiC

میرزایی, لیلا; مصلح شیرازی, ساره

doi:10.30501/jamt.2026.563480.1349

مدلسازی و شبیه‌سازی دینامیک مولکولی خواص مکانیکی نانوکامپوزیت‌های Al-TiC

نوع مقاله : مقاله کامل پژوهشی

نویسندگان

لیلا میرزایی ¹

ساره مصلح شیرازی ²

¹ کارشناسی‌ارشد مهندسی مواد، دانشکده مهندسی و علم مواد، دانشگاه صنعتی شیراز، شیراز، ایران.

² استادیار، دانشکده مهندسی و علم مواد، دانشگاه صنعتی شیراز، شیراز، ایران.

10.30501/jamt.2026.563480.1349

چکیده

نانوکامپوزیت‌های Al-TiC به‌دلیل خواص مکانیکی منحصربه‌فرد و وزن سبک، به یکی از موضوعات مورد‌توجه در پژوهش‌های پیشرفته مواد تبدیل شده‌اند. هدف از این تحقیق، بررسی تأثیر کسرهای وزنی مختلف TiC بر خواص مکانیکی آلومینیوم، مانند سختی و کشش است. برای مدل‌سازی، از شبیه‌سازی‌های دینامیک مولکولی با استفاده از نرم‌افزار لمپس به‌عنوان یک رویکرد دقیق برای بررسی آلومینیوم خالص و نانوکامپوزیت‌های Al-TiC حاوی 0، 1، 2، 3، 4 و 5 درصد وزنی TiC استفاده شد. نتایج شبیه‌سازی چگالی نشان داد که با افزایش 5 درصد وزنی TiC، چگالی کامپوزیت به‌صورت خطی از 70/2 به g/cm³ 84/2 افزایش یافت. در بررسی خواص کششی، مدول یانگ و استحکام کششی نهایی به‌ترتیب 32 و 54 درصد افزایش یافتند. برای پیش‌بینی این خواص، دو مدل تحلیلی برای مدول یانگ و استحکام کششی ارائه شد. شبیه‌سازی سختی با استفاده از روش شبیه‌سازی نانوفرورفتگی، بهبود 257 درصدی را نشان داد؛ به‌طوری‌که مقدار سختی از 35 به HV 125 افزایش یافت. مدل سختی ارائه‌شده از دقت بالایی برخوردار بود. تحلیل میکرومکانیزم‌ها نشان داد که این بهبودها ناشی از سه عامل اصلی انتقال بار مؤثر، محدود شدن حرکت نابجایی‌ها و وجود تنش‌های پس‌ماند است. مقایسه با داده‌های تجربی، بیانگر تطابق خوب نتایج شبیه‌سازی با نتایج آزمایشگاهی بود. این پژوهش با ارائه مدل‌های تحلیلی دقیق، راهنمای ارزشمندی برای طراحی نانوکامپوزیت‌های Al-TiC با خواص بهینه فراهم می‌کند. نتایج نشان داد که ترکیب 4-3 درصد وزنی TiC می‌تواند بهترین تعادل بین خواص مکانیکی و چگالی را ایجاد کند.

کلیدواژه‌ها

مدل‌سازی

شبیه‌سازی

نانوکامپوزیت

کشش

سختی

موضوعات

دیگر (مدلسازی، شبیه سازی، طراحی آزمایش و ...)

عنوان مقاله English

Modeling and molecular dynamics simulation of mechanical properties of Al-TiC nanocomposites

نویسندگان English

Leila Mirzaei ¹

Sareh Mosleh-Shirazi ²

¹ M.Sc. in Materials Engineering, Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz, Iran.

² Assistant Professor, Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz, Iran.

چکیده English

Al-TiC nanocomposites have been the subject of extensive materials research due to their unique mechanical properties and low weight. The purpose of this research was to examine the impact of different weight fractions of TiC on the mechanical properties of aluminum, such as hardness and tensile properties. For modeling, molecular dynamics simulations were used as a precise approach to investigate pure aluminum and Al-TiC nanocomposites containing 0, 1, 2, 3, 4, and 5 wt% TiC. The simulated density values revealed a linear increase from 2.70 to 2.84 g/cm³ with increasing TiC content up to 5 wt%. Tensile property analysis showed that Young's modulus and ultimate tensile strength increased by 32% and 54%, respectively. Two predictive models were developed for tensile strength and Young's modulus. Nanoindentation simulations displayed a remarkable 257% improvement in hardness, from 35 to 125 HV. The developed hardness regression model exhibited high accuracy. Micro-mechanism analysis indicated that three main strengthening factors were effective load transfer, dislocation pinning, and residual stresses. Comparative validation with experimental data showed excellent correlation. This work provides valuable guidelines for designing optimized Al-TiC nanocomposites through highly accurate predictive models. The findings suggest that a TiC content of 3-4 wt% is the optimal composition for balancing mechanical properties and density.

کلیدواژه‌ها English

Modeling

Simulation

Nanocomposite

Tensile

Hardness

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