Anisotropic elastic and thermal properties of the double perovskite slab-rock salt layer Ln2SrAl2O7 (Ln =La, Nd, Sm, Eu,Gd or Dy) natural superlattice structure

摘要：

　　The anisotropic elastic and thermal properties of layered compounds in the series Ln2SrAl2O7 (Ln =La,Nd,Sm,Eu,Gd or Dy) are calculated from first principles using density functional theory combined with the Debye quasi-harmonic approximation.The polycrystalline values of the elastic constants and bulk,shear and Youngs moduli are consistent with those determined experimentally.All compounds in the compositional series have weakly anisotropic elastic and thermal properties.For instance,thermal expansion in the 001direction of the tetragonal unit cell is slightly larger than along the 100 or 01 0 directions for most Ln2SrAl2O7 compounds and the calculated in-plane thermal conductivity is always larger than that along the c-axis,parallel to the layer stacking direction.

关键词： Ceramics Elastic behavior Thermal properties First principles electron theory

作者: Jing Feng Bing Xiao Rong Zhou Wei Pan David R.Clarke

作者单位: State Key Laboratory of New, Ceramics and Fine Processing, Department of Materials Science and Engin Department of Physics School of Science and Engineering, Tulane University, New Orleans, LA 70118, U Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, Kun State Key Laboratory of New, Ceramics and Fine Processing, Department of Materials Science and Engin School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 52-64

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）