论文标题
NCrystal的弹性中子散射模型
Elastic neutron scattering models for NCrystal
论文作者
论文摘要
NCrystal库提供了一系列模型,用于模拟一系列材料结构中热中子的弹性和非弹性散射。本文介绍了用于弹性散射的可用模型,并详细讨论了其理论背景,其实施,尤其是其验证。该阵容包括晶体粉末中bragg衍射的模型,以及一个用于不相干的弹性散射的模型,但是主要的重点是理想地是不完美的单晶体中的bragg衍射模型:既适用于最广泛适用的同型高斯运动型模型,又是针对更具体的单晶体模型,例如具有更具体的单晶体模型。尽管这些单晶模型在适当的情况下利用了计算有效的近似值,但也要注意提供精确且值得信赖的结果,这也是针对后散射,前向散射的极端情况,以及具有非常大的镶嵌物传播的晶体。与NCrystal的其他用于晶体结构初始化和非弹性物理学的特征一起,提出的模型可以在Geant4和McStas等框架中的中子散射仪器上对组件进行现实建模,包括单色器,分析仪,分析仪,过滤器,滤镜,支持材料,屏蔽材料,屏蔽和许多样品。作为工作的副产品,提供了具有高斯镶嵌性的各向同性单晶近似横截面的改进公式。
The NCrystal library provides a range of models for simulation of both elastic and inelastic scattering of thermal neutrons in a range of material structures. This article presents the available models for elastic scattering, and includes detailed discussion of their theoretical background, their implementation, and in particular their validation. The lineup includes a model for Bragg diffraction in crystal powders as well as one for incoherent elastic scattering, but the main focus is given to models of Bragg diffraction in ideally imperfect single crystals: both for the most widely applicable model of isotropic Gaussian mosaicity, and for a more specific model of layered single crystals which is relevant for materials such as pyrolytic graphite. Although these single crystal models are utilising computationally efficient approximations where appropriate, attention is given to the provision of precise and trustworthy results also for the extreme cases of back-scattering, forward-scattering, and crystals with very large mosaic spreads. Together with NCrystal's other features for crystal structure initialisation and inelastic physics, the presented models enable realistic modelling of components at neutron scattering instruments in frameworks like Geant4 and McStas, including monochromators, analysers, filters, support materials, shielding, and many kinds of samples. As a byproduct of the work, an improved formula for approximating cross sections in isotropic single crystals with Gaussian mosaicity is provided.