کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1600831 | 1005176 | 2010 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: On third-order elastic constants for ductile rare-earth intermetallic compounds: A first-principles study On third-order elastic constants for ductile rare-earth intermetallic compounds: A first-principles study](/preview/png/1600831.png)
We present the unknown third-order constants of ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure. Density functional theory (DFT) within generalized-gradient-approximation (GGA) combining with the method of homogeneous deformation is employed. The predictions for the elastic constants are obtained from a polynomial fit to the calculated strain–energy relation from first-principles total-energy calculations. Calculated second-order elastic constants are consistent with the previous calculations and the experiments. The third-order effects really matter when the finite strains are larger than approximately 3.0%. The relation between the third-order elastic constants and pressure derivatives of the second-order elastic constants has also been discussed.
Journal: Intermetallics - Volume 18, Issue 8, August 2010, Pages 1653–1658