کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1445435 1509592 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Combined computational and experimental investigation of the refractory properties of La2Zr2O7
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Combined computational and experimental investigation of the refractory properties of La2Zr2O7
چکیده انگلیسی

We demonstrate how key material properties that provide guidance in the design of refractory materials can be accurately determined via ab initio thermodynamic calculations in conjunction with experimental techniques based on synchrotron X-ray diffraction and thermal analysis under laser-heated aerodynamic levitation. The properties considered include melting point, heat of fusion, heat capacity, thermal expansion coefficients, thermal stability and sublattice disordering, as illustrated in a motivating example of lanthanum zirconate (La2Zr2O7). This work also sheds light on the unresolved controversy of possible phase transition before melting and identifies specific mechanisms responsible for the material’s high melting point. This study benefits from the use of two very recent techniques: (i) a new small-cell coexistence method that enables the accurate and efficient determination of the melting points from ab initio calculations alone; (ii) the experimental determination of solid structure at high temperatures by high-temperature synchrotron X-ray diffraction of laser-heated aerodynamically levitated samples.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 84, 1 February 2015, Pages 275–282
نویسندگان
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