کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1594249 | 1515662 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Phase transition and thermodynamics of thorium from first-principles calculations
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We report on the first-principles study of the phase transition and thermodynamic properties of the thorium metal (Th) within the framework of quasiharmonic approximation. The structural properties of Th under pressure are well reproduced. It is found that the fcc–bct phase transition occurs at 70 GPa. Based on our calculated phonon dispersion curve that is in good agreement with experiment, the thermal equation of state and thermodynamic properties, such as thermal pressure, heat capacity and entropy are obtained. All the properties of Th under high pressure and high temperature are predicted successfully.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 150, Issues 9–10, March 2010, Pages 393–398
Journal: Solid State Communications - Volume 150, Issues 9–10, March 2010, Pages 393–398
نویسندگان
Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai,