Compression behaviour of nitridocarbidosilicates M(2) Si(4)N(6)C M = Y, Ho, Er studied with X-ray diffraction and ab initio calculations
Compression behaviour of nitridocarbidosilicates M(2) Si(4)N(6)C M = Y, Ho, Er studied with X-ray diffraction and ab initio calculations
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通过 X 射线衍射和从头计算研究氮化碳硅酸盐 M(2) Si(4)N(6)C M = Y、Ho、Er 的压缩行为
DOI：
10.1016/j.jpcs.2008.09.016
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发表时间：
2009
影响因子：
4
通讯作者：
M. Hanfland
中科院分区：
文献类型：
--
作者：
A. Friedrich;K. Knorr;B. Winkler;A. Lieb;H.A. Hoppe;W. Schnick;V. Milman;M. Hanfland
采用原位粉末同步x射线衍射研究了氮碳硅酸盐Ln2[Si4N6C]， Ln=Ho， Er的可压缩性。使用金刚石砧细胞技术可产生高达36GPa的压力。用三阶Birch-Murnaghan状态方程拟合p-V数据，得到Ho2[Si4N6C]在V0=605.1(2)A˚3时的体积模量B0=162(2)GPa，压力导数B′=5.1(3)。对于Er2[Si4N6C]，在V0=602.8(2)A˚3时，B0=163(5)GPa, B′=4.5(6)。通过基于密度泛函理论的Y2[Si4N6C]模型计算，获得了该家族化合物的压力依赖性的补充数据。Y2[Si4N6C]的异常压缩行为预计在8和12GPa之间发生。欧拉应变-归一化应力图得到的体积模量约为165GPa，与Er2[Si4N6C]和Ho2[Si4N6C]的体积模量非常接近。细胞参数的压力依赖性异常似乎是由于两个对称独立的Y阳离子的配位数增加。这种配位的增加主要是通过旋转Si(3)N3C四面体来实现的。
The compressibilities of the nitridocarbidosilicates Ln2[Si4N6C], Ln=Ho, Er, were investigated by in situ powder synchrotron X-ray diffraction. Pressures up to 36GPa were generated using the diamond-anvil cell technique. A fit of a third-order Birch–Murnaghan equation of state to the p–V data resulted in the bulk modulus B0=162(2)GPa and its pressure derivative B′=5.1(3) at V0=605.1(2)A˚3for Ho2[Si4N6C]. For Er2[Si4N6C] the values are B0=163(5)GPa and B′=4.5(6) at V0=602.8(2)A˚3. Complementary data of the pressure dependence of this family of compounds were obtained by density functional theory based model calculations for Y2[Si4N6C]. An anomalous compression behaviour is predicted to occur between 8 and 12GPa for Y2[Si4N6C]. The bulk modulus was obtained from an Eulerian strain versus normalized stress plot to be about 165GPa, i.e., a value very similar to the bulk moduli obtained experimentally for Er2[Si4N6C] and Ho2[Si4N6C]. The anomaly in the pressure dependence of the cell parameters seems to be due to an increase in the coordination number of the two symmetrically independent Y cations. This increase of coordination is mainly achieved by a rotation of the Si(3)N3C tetrahedron.
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