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بررسی خواص حرارتی کاربید تیتانیم و کاربید زیرکونیم به‌عنوان تابعی از دما و فشار با استفاده از نظریه تابعی چگالی

نوع مقاله : مقاله کامل پژوهشی

نویسندگان

1 کارشناسی ارشد، دانشکده مهندسی هسته‌ای، دانشگاه شهید بهشتی، تهران، تهران، ایران

2 دانشجوی دکتری، دانشکده مهندسی هسته‌ای، دانشگاه شهید بهشتی، تهران، تهران، ایران

3 دانشیار، دانشکده مهندسی هسته‌ای، دانشگاه شهید بهشتی، تهران، تهران، ایران

4 استادیار، گروه چرخه سوخت، دانشکده مهندسی هسته‌ای دانشگاه شهید بهشتی، تهران، تهران، ایران

چکیده

کاربید تیتانیم (TiC) و کاربید زیرکونیم (ZrC)، به‌عنوان نمونه‌هایی از سرامیک‌‌‌‌‌‌‌‌‌‌‌‌‌‌‌‌‌های کاربیدی فلزات واسطه با ویژگی‌های عالی، از قبیل دمای ذوب بالا، استحکام و مقاومت فوق‌العاده زیاد تا دماهای بالا، چگالی کم، مقاومت در برابر اکسایش مطلوب، مقاومت در برابر خوردگی خوب، پایداری شیمیایی و عدم‌تغییر فاز تا فشارهای بالا، همواره مورد توجه بوده‌اند. این ویژگی‌های منحصربه‌فرد و کارآمد، در کنار هم، موجب استفاده گسترده این ترکیبات در ابزارهای برش، فناوری ذخیره‌سازی اطلاعات، پوشش‌های سخت و نازک حفاظت‌کننده از سطوح الکترونیکی و دستگاه‌های اپتوالکترونیکی شده است. در این پژوهش، با استفاده از روش نظریه تابعی چگالی و مدل شبه‌هارمونیک دبای، ویژگی‌های ساختاری و ترمودینامیکی دو ترکیب TiC و ZrC، به‌صورت تابعی از دما و فشار، بررسی شدند. نتایج ساختاری حاصل از به‌کارگیری معادلات حالت مختلف نشان داد که پارامترهای ساختاری با نتایج تجربی موجود مطابقت دارند. بررسی تأثیر دما و فشار بر مدول حجمی ‌نشان داد که ZrC در برابر افزایش دما و TiC در برابر اعمال فشار، مقاومت خوبی دارند. همچنین، نتایج حاصل از بررسی کمیت‌هایی مانند انرژی آزاد گیبس، بیانگر ثبات بیشتر ZrC در برابر افزایش دما و توجیه‌کننده دمای ذوب بالای آن در مقایسه با TiC است. محاسبات انجام‌شده در خصوص ویژگی‌های ترمودینامیکی، نظیر دمای دبای، ظرفیت گرمایی ویژه در حجم و فشار ثابت و ضریب انبساط حرارتی نیز گواه عملکرد خوب ترکیبات ZrC و TiC در برابر دما و فشار است.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Investigation of Thermal Properties of Titanium Carbide and Zirconium Carbide as a Function of Temperature and Pressure Using Density Functional Theory

نویسندگان [English]

  • Maryam Khanzadeh 1
  • Hassan Alipour 1
  • Ali Hamedani 2
  • Ghasem Alahyarizadeh 3
  • Mahdi Aghaei Moghanloo 4

1 M. Sc., Faculty of Nuclear Engineering, Shahid Beheshti University, Tehran, Tehran, Iran

2 Ph. D. Student, Faculty of Nuclear Engineering, Shahid Beheshti University, Tehran, Tehran, Iran

3 Associate Professor, Faculty of Nuclear Engineering, Shahid Beheshti University, Tehran, Tehran, Iran

4 Assistant Professor, Department of Fuel Cycle, Faculty of Nuclear Engineering, Shahid Beheshti University, Tehran, Tehran, Iran

چکیده [English]

Titanium carbide (TiC) and zirconium carbide (ZrC) are among well-known transition-metal carbide ceramics which have received great attention in the past decades. This comes from their excellent properties including high melting temperature, extraordinary strength at high temperatures, chemical and mechanical stability, low density and, good resistance to corrosion and oxidation. All these unique and extraordinary features lead to the widespread applications of these compounds, including in cutting tools, information storage technology, hard and thin coatings as protectors of electronic surfaces protector, and optoelectronic devices. In this paper, the structural and thermodynamic properties of titanium carbide and zirconium carbide as a function of temperature and pressure were investigated, by using the density functional theory method and quasi-harmonic Debye model. The obtained structural results by using different equations of state showed that the structural parameters are in good agreement with the experimental results. The investigation of temperature and pressure effects on the bulk modulus indicated that zirconium carbide and titanium carbide have good strength at high temperatures and pressure, respectively. Also, the Gibbs free energy result showed that zirconium carbide remained stable up to high temperatures and this justifies its high melting temperature. Calculations of thermodynamic properties such as Debye temperature, specific heat capacity at constant volume and pressure, and thermal expansion coefficient also represent the good performance of zirconium carbide and titanium carbide compounds at high temperatures and pressures.

کلیدواژه‌ها [English]

  • Titanium Carbide
  • Zirconium Carbide
  • Density Functional Theory
  • High Temperature and Pressure
  • Mechanical and Thermodynamic Properties
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مواد و فناوری‌های پیشرفته
دوره 10، شماره 4
اسفند 1400
صفحه 115-126
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  • تاریخ دریافت: 16 اردیبهشت 1400
  • تاریخ بازنگری: 04 تیر 1400
  • تاریخ پذیرش: 12 تیر 1400
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