Goodwin Andrew L, Tucker Matthew G, Dove Martin T, Keen David A
Department of Earth Sciences, Cambridge University, Downing Street, Cambridge CB2 3EQ, United Kingdom.
Phys Rev Lett. 2004 Aug 13;93(7):075502. doi: 10.1103/PhysRevLett.93.075502. Epub 2004 Aug 12.
We describe a model-independent approach for the extraction of detailed lattice dynamics information from neutron powder diffraction data, based on a statistical analysis of atomistic configurations generated using reverse Monte Carlo structural refinement. Phonon dispersion curves for MgO extracted in this way are shown to reproduce many of the important features found in those determined independently using neutron triple-axis spectroscopy. By means of molecular dynamics simulations, we quantify the extent to which the diffraction data are sensitive to lattice dynamics in this system.
我们描述了一种与模型无关的方法，用于从粉末中子衍射数据中提取详细的晶格动力学信息，该方法基于对使用反向蒙特卡罗结构精修生成的原子构型进行统计分析。以这种方式提取的MgO声子色散曲线显示，它再现了许多通过中子三轴光谱独立测定所发现的重要特征。通过分子动力学模拟，我们量化了该系统中衍射数据对晶格动力学的敏感程度。
