کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1816842 | 1525268 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Platinum dioxide phases: Relative thermodynamic stability and kinetics of inter-conversion from first-principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
PtO2 phases are studied here with first-principles-based thermodynamics. The phase transformations are then studied with first-principles-based kinetics calculations. Three polymorphs are found to be nearly energy degenerate. The α-(CdI2) structure is the thermodynamically stable phase at low pressure while the β-(CaCl2) structure is stable at high pressure. The β′-(rutile) structure represents an unstable fixed point on the potential energy surface, or is barely bound. The conversion β- → α-PtO2 is found to involve a large energy barrier, rendering the decay of β- to α-slow over a wide temperature range. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 381, Issues 1–2, 31 May 2006, Pages 12–19
Journal: Physica B: Condensed Matter - Volume 381, Issues 1–2, 31 May 2006, Pages 12–19
نویسندگان
Shuping Zhuo, Karl Sohlberg,