Solving the synthesis–structure–properties problem is a central underlying theme across materials science. Deriving clear connections from structure to either synthesis or properties is especially arduous for amorphous and nanoscale materials, as their inherently limited long-range order prevents the correct implementation of established structure determination methods, such as x-ray absorption and x-ray diffraction. In this perspective, we highlight approaches used to tackle issues with correctly determining structure in nanoscale and amorphous materials from both the computational and experimental communities using reverse Monte Carlo and associated modelling techniques, with an emphasis placed on both advances and current deficiencies in the field. We conclude with a brief discussion on future approaches, where we cover new experimental techniques for obtaining multi-body correlation functions that provide addition structural detail often missing from traditional two-body structure functions derived from x-ray absorption and x-ray diffraction techniques.

解决合成-结构-性质问题是整个材料科学的核心潜在主题。对于无定形和纳米级材料，从结构到合成或性质的明确联系尤其困难，因为它们固有的有限长程有序阻止了已建立的结构确定方法的正确实施，例如 X 射线吸收和 X 射线衍射。从这个角度来看，我们重点介绍了用于解决计算和实验社区使用反向蒙特卡罗和相关建模技术正确确定纳米级和非晶材料结构问题的方法，重点放在该领域的进展和当前缺陷上。我们最后简要讨论未来的方法，