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基于力常数的非弹性中子散射模拟及声子性质可视化工具

: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties.

作者信息

Fair Rebecca, Jackson Adam, Voneshen David, Jochym Dominik, Le Duc, Refson Keith, Perring Toby

机构信息

ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, UK.

Scientific Computing Department, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, UK.

出版信息

J Appl Crystallogr. 2022 Nov 29;55(Pt 6):1689-1703. doi: 10.1107/S1600576722009256. eCollection 2022 Dec 1.

Abstract

Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. codes can routinely generate force constants, but additional steps are required for direct comparison with experimental spectra. On modern spectrometers this is a computationally expensive task due to the large data volumes collected. In addition, workflows are frequently cumbersome as the simulation software and experimental data analysis software often do not easily interface to each other. Here a new package, , is presented. is a robust, easy to use and computationally efficient tool designed to be integrated into experimental software and able to interface directly with the force constant matrix output of codes.

摘要

复杂系统的振动非弹性中子散射光谱的解释通常依赖于理论模型的伴随模拟。代码可以常规地生成力常数,但要与实验光谱进行直接比较还需要额外的步骤。在现代光谱仪上,由于收集的数据量很大,这是一项计算成本很高的任务。此外,工作流程通常很繁琐,因为模拟软件和实验数据分析软件往往不容易相互连接。这里介绍一个新的软件包。是一个强大、易于使用且计算高效的工具,旨在集成到实验软件中,并能够直接与代码的力常数矩阵输出进行连接。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fee6/9721333/511161bae599/j-55-01689-fig1.jpg

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