کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1613674 | 1516315 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44 GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0 = 106(2) GPa and B0â²Â = 4.0 (experimental), and B0 = 96 GPa and B0â²Â = 3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5 GPa accompanied by a volume collapse of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn-Teller type distortion, associated with geometrical frustration and magnetic spin changes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 578, 25 November 2013, Pages 202-207
Journal: Journal of Alloys and Compounds - Volume 578, 25 November 2013, Pages 202-207
نویسندگان
A. WaÅkowska, L. Gerward, J. Staun Olsen, A. Svane, G. Vaitheeswaran, V. Kanchana,