Approaches to modelling the shape of nanocrystals.
Approaches to modelling the shape of nanocrystals.
复制标题
DOI：
10.1186/s40580-021-00275-6
复制
发表时间：
2021-09-09
期刊：
影响因子：
11.7
通讯作者：
Ringe E
中科院分区：
文献类型：
--
作者：
Boukouvala C;Daniel J;Ringe E
与块状不同，纳米级的形状决定了性质。理解和预测宇宙形态的必要性导致了几十年来大量数学模型的发展，后来，它们的软件实现。在这篇综述中，首先概述了用于模拟晶体形状的各种数学方法，从百年历史的武尔夫结构到年（2020年）的方法来描述支撑的孪生纳米晶体，以及术语的讨论和消歧。然后，众多的出版的软件实现这些伍尔夫为基础的形状模型进行了详细描述，描述他们的技术方面，优点和局限性。最后，形状模型的科学应用，无论是预测形状或使用形状推导热力学和/或动力学参数的讨论，随后的结论。这篇评论为科学家提供了一个指南，希望在一个需要越来越复杂的晶体形状和成分来实现纳米技术令人兴奋的承诺的领域中模拟晶体形状。在线版本包含补充材料，可通过10.1186/s40580-021-00275-6获得。
Unlike in the bulk, at the nanoscale shape dictates properties. The imperative to understand and predict nanocrystal shape led to the development, over several decades, of a large number of mathematical models and, later, their software implementations. In this review, the various mathematical approaches used to model crystal shapes are first overviewed, from the century-old Wulff construction to the year-old (2020) approach to describe supported twinned nanocrystals, together with a discussion and disambiguation of the terminology. Then, the multitude of published software implementations of these Wulff-based shape models are described in detail, describing their technical aspects, advantages and limitations. Finally, a discussion of the scientific applications of shape models to either predict shape or use shape to deduce thermodynamic and/or kinetic parameters is offered, followed by a conclusion. This review provides a guide for scientists looking to model crystal shape in a field where ever-increasingly complex crystal shapes and compositions are required to fulfil the exciting promises of nanotechnology. The online version contains supplementary material available at 10.1186/s40580-021-00275-6.