بررسی انجماد برخی فلزات مایع با استفاده از نظریة تابعی چگالی وزنی اصلاح شده

نوع مقاله: مقاله پژوهشی کامل

نویسنده

ریاست پیام نور استان خوزستان

چکیده

در این مقاله گذار فاز مایع–جامد بصورت عددی و با استفاده از تقریب (MWDA)، مدل پتانسیل کره‌سخت ( HS) و بستار پرکس یویک (PY )، با محاسبه‌ی انرژی آزاد کل فلزات مایع مانند سدیم، منیزیم و آلومینیم مورد مطالعه قرار گرفته شده است. سپس با رسم نمودارهای انرژی آزاد برحسب چگالی، برای مایع کره‌سخت و جامدهای fcc ،bcc وhcp مقادیر چگالی جامد و مایع همزیست را محاسبه نمودیم که این نتایج با نتایج شبیه سازی مونت کارلو و سایر کارهای پیش از این در توافق خوبی بود. در آخر پایداری شبکه‌های fcc ،bcc وhcp با توجه به انرژی‌های آنها مورد بررسی قرار گرفت.

کلیدواژه‌ها


عنوان مقاله [English]

Study of MWDA functional theory: freezing of simple liquids

نویسنده [English]

  • alireza razeghizadeh
چکیده [English]

In this paper fusion liquid-solid phase by numerical method using weighted density functional theory (MWDA) , hard-sphere potential model (HS) and function (PY) by calculating total free energy of liquid metals such as sodium, magnesium and aluminum has been studid.
Then we calculated the amount of density of the solid and liquid coexist using free energy graph according to density of hard-sphere fluid and solids fcc, bcc and hcp wich these results good agreement with Mont Carllo simulation results and other Previous works. Finally we study stability lattices fcc, bcc and hcp, according to their energy.

Finally we study stability lattices fcc, bcc and hcp, according to their energy.

کلیدواژه‌ها [English]

  • : Modified weighted density approximation
  • Helmholtz free energy
  • hard sphere potential model
  • freezing
 

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