محاسبه خواص مکانیکی و ترمودینامیکی ساختار 3C کربید سیلیکون با استفاده از دینامیک مولکولی و نظریه تابعی چگالی

نوع مقاله: مقاله پژوهشی کامل

نویسندگان

دانشگاه شهید بهشتی

چکیده

کربید سیلیکون به خاطر خواص فوق‌العاده مکانیکی، فیزیکی، ترمودینامیکی و شیمیایی، یک سرامیک بسیار جذاب برای اکثر صنایع است. در این پژوهش خواص مکانیکی و ترمودینامیکی ساختار C3 کربید سیلیکون با استفاده از شبیه‌سازی‌های دینامیک مولکولی و نظریه تابعی چگالی مبتنی بر تقریب شیب تعمیم یافته در دما و فشارهای بالا محاسبه و جهت صحت با نتایج تجربی موجود مقایسه شده است. محاسبات دینامیک مولکولی با استفاده از پتانسیل های بین اتمی ترسوف و واشیشتا صورت گرفته است. نتایج شبیه سازی دلالت بر این دارد که هر دو پتانسیل قابلیت بالایی در بهینه‌سازی ساختارهای موردنظر دارند. خواص مکانیکی کربید سیلیکون شامل ضرایب کشسانی، مدول حجمی، یانگ و برشی و ضریب پواسون در دما و فشار محیط و فشار و دمای بالا به ترتیب تا 50 گیگاپاسگال و 1000 کلوین با استفاده از پتانسیل ترسوف محاسبه شده که نشان از هم‌خوانی بسیار خوبی با مقادیر تجربی دارند. خواص ترمودینامیکی کربید سیلیکون از قبیل دمای ذوب، دمای دیبای، ظرفیت گرمایی ویژه در حجم و فشار ثابت، ضریب انبساط خطی، و ضریب رسانش گرمایی در فشار محیط و فشار بالا نیز با استفاده از دینامیک مولکولی و نظریه تابعی چگالی محاسبه شدند.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Mechanical and thermodynamic properties of 3C structure of silicon carbide using molecular dynamics and density functional theory methods

نویسندگان [English]

  • Iman Peyvasyeh
  • ghasem Alahyarizadeh
  • AbdolHamid Minuchehr
Engineering Department, Shahid Beheshti University, G.C., P.O. Box 1983969411, Tehran, Iran
چکیده [English]

Silicon carbide (SiC) is an attractive ceramic for most industries due to its unique mechanical, physical, thermodynamical and chemical properties. In this research, the mechanical, and thermodynamical properties of 3C silicon carbide were estimated by molecular dynamics and density functional theory in high temperature and pressure. The results were compared and validated by valid theoretical and experimental results. The molecular dynamics calculations were carried out by Tersoff, and Vashishta interatomic potentials. The results indicated that both potentials the have high capability in optimizing SiC structure. The estimated mechanical properties of 3C silicon carbide including elastics constants, Bulk, Young, and Shear moduli and Poisson ratio in high temperature and pressure (50 GPa and 1000 K, respectively) which were calculated by Tersoff potential were in good agreement with experimental results. The thermodynamic properties including melting point, Debye temperature, specific heat capacities at constant volume and pressure, linear thermal expansion coefficient, and thermal conductivity in ambient and high pressure were calculated by molecular dynamic and functional theory.

کلیدواژه‌ها [English]

  • Silicon carbide
  • Molecular dynamics
  • Density functional theory
  • high temperature and pressure
  • mechanical and thermodynamical properties

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