کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1609591 1516262 2015 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Phase transitions and mechanical stability of TiO2 polymorphs under high pressure
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Phase transitions and mechanical stability of TiO2 polymorphs under high pressure
چکیده انگلیسی
Structures, phase transitions, elastic properties and mechanical stability of thirteen TiO2 polymorphs (fluorite, pyrite, rutile, anatase, hollandite, brookite, ramsdellite, columbite, cotunnite, modified fluorite, bronze, baddeleyite and hexagonal Fe2P-type phases) under pressure have been investigated using first-principles calculations. The optimal structural parameters and densities of thirteen TiO2 polymorphs under zero or high pressure have been obtained and analyzed. The pressures of phase transitions and stability-instability transitions have been predicted, particularly the latter has been systematically discussed using the modified Born stability conditions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 631, 15 May 2015, Pages 192-201
نویسندگان
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