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
![عکس صفحه اول مقاله: High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study](/preview/png/1613674.png)
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,