کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10620257 | 988604 | 2013 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of lattice anharmonicity in the structural phase transformation of Laves phase HfV2 alloy: A first-principles investigation
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles theory was developed to study the structural phase transformations in the Laves phase HfV2 alloy. We explored the energy landscape and established the role of lattice anharmonicity underlying the structural phase transitions. Our approach is based on a phenomenological Landau theory for the structural phase transition and a mean-field approximation for the free energy. First-principles calculations were utilized to obtain the distortion energy as a function of relevant deformations, and to deduce parameters for constructing the free energy. Our result for the phase transition temperature of HfV2 is in good agreement with experiment. We find that the high-temperature cubic C15 phase is stabilized by the effect of lattice anharmonicity. The theory also predicts an anomalous increase in shear modulus with increasing temperature for systems where the anharmonicity is pronounced.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 61, Issue 19, November 2013, Pages 7473-7480
Journal: Acta Materialia - Volume 61, Issue 19, November 2013, Pages 7473-7480
نویسندگان
M. Krcmar, C.L. Fu,