Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?,Faraday Discussions

当前位置： X-MOL 学术 › Faraday Discuss. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-07-27 , DOI: 10.1039/c8fd00121a
Sarah L. Price _{1,

2,

3,

4}

Affiliation

Crystal structure prediction based on searching for the global minimum in the lattice energy (CSP_0) is growing in use for guiding the discovery of new materials, for example, new functional materials, new phases of interest to planetary scientists and new polymorphs relevant to pharmaceutical development. This Faraday Discussion can assess the progress of CSP_0 over the range of types of materials to which CSP is currently and could be applied, which depends on our ability to model the variety of interatomic forces in crystals. The basic hypothesis, that the outcome of crystallisation is determined by thermodynamics, needs examining by considering methods of modelling relative thermodynamic stability not only as a function of pressure and temperature, but also of size, solvent and the presence of heterogeneous templates or impurities (CSP_thd). Given that many important materials persist, and indeed may be formed, when they are not the most thermodynamically stable structure, we need to define what would be required of an ideal CSP code (CSP_aim).

中文翻译：

零阶晶体结构预测（CSP_0）即将成熟吗？理想的晶体结构预测代码应以什么为目标？

基于寻找晶格能量的全局最小值的晶体结构预测正越来越多地用于指导新材料的发现，例如，新功能材料，行星科学家感兴趣的新阶段以及与药物开发相关的新多晶型物。这个法拉第讨论可以评估CSP_0在当前并且可以应用的材料类型范围内的进展，这取决于我们对晶体中原子间力变化进行建模的能力。基本假设是结晶的结果是由热力学决定的，因此需要通过考虑对相对热力学稳定性建模的方法进行检查，该方法不仅是压力和温度的函数，而且还取决于大小，溶剂以及异质模板或杂质的存在（CSP_thd ）。

更新日期：2018-10-26

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11