کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1813034 | 1025628 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanical stability and thermodynamic properties of OsC from first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Mechanical stability and thermodynamic properties of OsC from first-principles calculations Mechanical stability and thermodynamic properties of OsC from first-principles calculations](/preview/png/1813034.png)
چکیده انگلیسی
The elastic and thermodynamic characteristics of OsC crystal have been predicted through a method of density functional theory within the generalized gradient approximation (GGA). Compared with WC-type OsC, NaCl-type OsC is not only energy unfavorable but also mechanics unstable. The five independent elastic constants (Cij), bulk modulus (B0), the dependence of bulk modulus on temperature and pressure as well as the thermal expansion coefficient (αV) at various temperatures for WC-type OsC are discussed. According to our calculations, WC-type OsC should be an ultra-incompressible material with high bulk modulus about 381 GPa. In addition, the bulk modulus will increase with increasing pressure while decrease with increasing temperature. The researches on the thermal expansion coefficient indicate that there will be a knee point during the process of thermal expansion coefficient variation versus increasing temperature. Our results may provide useful information for theoretical and experimental investigation of OsC.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 404, Issue 21, 15 November 2009, Pages 4229-4232
Journal: Physica B: Condensed Matter - Volume 404, Issue 21, 15 November 2009, Pages 4229-4232
نویسندگان
Chunlei Wang, Changqing Wang, Benhai Yu, Dong Chen,