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

机译：钙钛矿板岩盐岩双层天然超晶格结构的各向异性弹性和热学性质（Ln = La，Nd，Sm，Eu，Gd或Dy）

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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 Young's 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 [001]direction 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.

机译：Ln2SrAl2O7系列（Ln = La，Nd，Sm，Eu，Gd或Dy）中层状化合物的各向异性弹性和热学性质是根据第一性原理使用密度泛函理论结合Debye拟三次谐波逼近计算得到的。弹性常数，体积，剪切和杨氏模量与实验确定的一致。组成系列中的所有化合物均具有较弱的各向异性弹性和热学性质。例如，四方晶胞在[001]方向上的热膨胀稍大对于大多数Ln2SrAl2O7化合物而言，其沿[100]或[01 0]方向的热导率要大于沿[100]或[01 0]方向的热导率，并且所计算的面内导热率始终大于沿c轴的平行于层堆叠方向的导热率。

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《International conference of molecular simulations and applied informatics technologies》|2012年|52-64|共13页
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Jing Feng; Bing Xiao; Rong Zhou; Wei Pan; David R.Clarke;
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中图分类工程材料一般性问题;
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Ceramics; Elastic behavior; Thermal properties; First principles electron theory;

机译：陶瓷;弹性行为;热性能;电子原理第一原理;

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4. 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 [C] . Jing Feng, Bing Xiao, Rong Zhou, International conference of molecular simulations and applied informatics technologies . 2012

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机译：LNIII2（琥珀酸盐）3（H2O）3（H2O）2 0.5H2O LN = PR，ND，SM，EU，GD和DY聚合物网络的合成，晶体结构和磁性性质：GD衍生物中不寻常的铁磁耦合

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

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