Ghose Subrata, Krisch Michael, Oganov Artem R, Beraud Alexandre, Bosak Alexey, Gulve Revansidha, Seelaboyina Raghunandan, Yang Hexiong, Saxena Surendra K
Mineral Physics Group, Box 351310, University of Washington, Seattle, Washington 98195, USA.
Phys Rev Lett. 2006 Jan 27;96(3):035507. doi: 10.1103/PhysRevLett.96.035507. Epub 2006 Jan 26.
The longitudinal acoustic and optical phonon branches along the Gamma-X direction of MgO at 35 GPa have been determined by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived thermodynamic properties, such as the specific heat CV and the entropy S are in very good accord with values obtained from a thermodynamically assessed data set involving measured data on molar volume, heat capacity at constant pressure, bulk modulus and thermal expansion.
利用同步辐射和金刚石对顶砧池，通过非弹性X射线散射确定了35吉帕压力下氧化镁沿Γ-X方向的纵向声学和光学声子分支。实验观测到的声子分支与从头算晶格动力学结果显著一致。推导出的热力学性质，如定容比热CV和熵S，与从包含摩尔体积、定压热容、体积模量和热膨胀测量数据的热力学评估数据集获得的值非常吻合。
