Reported here are the development and application of new capabilities in the RMCProfile software for structural refinements using the reverse Monte Carlo (RMC) method. An algorithm has been implemented to enable the use of arbitrary peak‐shape functions in the modeling of Bragg diffraction patterns and instrumental resolution effects on total‐scattering data. This capability eliminates the dependence of RMCProfile on preset functions, which are inadequate for data produced by some total‐scattering instruments, e.g. NOMAD at the Spallation Neutron Source (SNS) at Oak Ridge, Tennessee, USA. The recently developed procedure for the instrument‐resolution correction has been modified to improve its accuracy, which is critical for recovering nanoscale structure. The ability to measure fine details of local and nanoscale structures with high fidelity is required because such features are increasingly exploited in the design of materials with enhanced functional properties. The new methodology has been tested via RMC refinements of large‐scale atomic configurations (distances up to 8 nm) for SrTiO₃ using neutron total‐scattering data collected on the Polaris and NOMAD time‐of‐flight powder diffractometers at the ISIS facility (Didcot, Oxfordshire, UK) and SNS, respectively. While the Polaris instrument is known to provide the high‐quality data needed for RMC analysis, the similar and sound atomic configurations obtained from both instruments confirmed that the NOMAD data are also suitable for RMC refinements over a broad distance range.

中文翻译：

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增强RMCProfile的新功能：具有任意峰形的仪器轮廓使用反向蒙特卡洛方法进行结构优化

此处报告的是RMCProfile软件中使用反向蒙特卡洛（RMC）方法进行结构改进的新功能的开发和应用。已经实施了一种算法，可以在布拉格衍射图样的建模中使用任意峰形函数，以及对总散射数据的仪器分辨率影响。此功能消除了RMCProfile对预设功能的依赖，而这些功能对于某些总散射仪器产生的数据是不够的，例如美国田纳西州橡树岭的散裂中子源（SNS）的NOMAD。对最近开发的仪器分辨率校正程序进行了修改，以提高其准确性，这对于恢复纳米级结构至关重要。需要具有高保真度的局部和纳米尺度结构的精细细节测量能力，因为在设计具有增强功能特性的材料时，越来越多地利用这些特征。新方法已通过SrTiO ₃的大规模原子构型（距离最大为8 nm）的RMC改进进行了测试。使用分别在ISIS设施（英国牛津郡的迪德科特）和SNS的北极星和NOMAD飞行时间粉末衍射仪上收集的中子总散射数据。众所周知，Polaris仪器可提供RMC分析所需的高质量数据，但从两台仪器获得的相似和健全的原子构型证实，NOMAD数据也适合在较宽的距离范围内进行RMC精修。