بررسی تاثیر عیوب هندسی و تغییرات دما بر رفتار شکست ساختار مونوکریستال کاربید بور به روش دینامیک مولکولی

علوم کاربردی و محاسباتی در مکانیک

دوره 34، شماره 1 - شماره پیاپی 27، خرداد 1401، صفحه 37-48   

نوع مقاله: مقاله پژوهشی

شناسه دیجیتال (DOI): 10.22067/jacsm.2022.74654.1087

نویسندگان

علیرضا آلبویه^{* 1}؛ علی دادرسی²؛ محمدامین رضوی کیا¹

¹گروه مهندسی مکانیک، دانشکده فنی و مهندسی، دانشگاه دامغان، دامغان، ایران

²استادیار، مهندسی مکانیک، دانشگاه آزاد شاهرود، شاهرود، ایران

چکیده

کاربید بور (BC3) یکی از مواد دو بعدی نوظهور می‌باشد که خواص شیمیایی، مکانیکی و حرارتی منحصر به فردی را به نمایش گذاشته است. در این مقاله، خواص مکانیکی ساختار کاربید بور با بهره‌گیری از شبیه‌سازی دینامیک مولکولی مورد بررسی قرار گرفت. با استفاده از پتانسیل ترسوف و شرایط مرزی دوره-ای، دو المان جایگاه نقص دایروی و تغییرات دما بر ساختار کاربید بور مورد تجزیه و تحلیل قرار گرفتند. نتایج بدست آمده از شبیه سازی تست کشش بر ساختار کاربید بور نشان داد، کمترین مقدار مدول یانگ و نیز تنش و کرنش در نقطه‌ی شکست در نمونه دارای نقص در مرکز ساختار اتفاق افتاد. همچنین با تغییرجایگاه نقص به سمت لبه‌ها، خواص مکانیکی افزایش یافت. با تغییر جایگاه نقص از مرکز ساختار به لبه‌ها، مقادیر مدول یانگ، تنش و کرنش در نقطه‌ی شکست در راستای زیگزاگ به ترتیب 29/1%، 1/15% و 20% افزایش یافت. بررسی تغییرات دما از 100 کلوین تا 1000 کلوین نشان داد که افزایش دما باعث کاهش خواص مکانیکی شد، به طوری‌که مقدار مدول یانگ از 21/781 گیگاپاسکال در دمای 100 کلوین به 19/616 گیگاپاسکال در دمای 1000 کلوین کاهش یافت. همچنین، مقدار تنش و کرنش در نقطه‌ی شکست برای تغییرات دمای ذکر شده نسبت به دمای 100 کلوین به ترتیب 43/05% و 51/08% کاهش یافت.

کلیدواژه‌ها

دینامیک مولکولی؛ خواص مکانیکی؛ شبیه سازی؛ کاربید بور؛ نقص مکانیکی

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