Where are nature's missing structures?
Where are nature's missing structures?
复制标题
大自然缺失的结构在哪里？
DOI：
10.1107/s0108767308098139
复制
发表时间：
2008
期刊：
影响因子：
41.2
通讯作者：
G. Hart
中科院分区：
文献类型：
--
作者：
G. Hart
我们社会的环境和经济进步取决于轻质合金、高能量密度电池材料、可回收机动车和建筑部件以及节能照明等高性能材料的开发。满足这些需求需要我们了解晶体结构在材料性能中的核心作用。尽管第一性原理计算已经取得了50多年的进展，但在大多数材料中，仍然不可能纯粹从原子组成的知识中推断出基态性质-这种情况在Maddox的着名文章中被描述为“可耻的”。许多方法试图预测晶体结构和化合物的稳定性，但在这里，我采取了不同的策略-根据组合学和几何简单性推断结构的存在。该方法识别“最小随机”结构，其能量是极值（最大值或最小值）。虽然该方法的通用性的关键是能量最小化，极值被发现在一个化学独立的方式。
Our society's environmental and economic progress depends on the development of high-performance materials such as lightweight alloys, high-energy-density battery materials, recyclable motor vehicle and building components, and energy-efficient lighting. Meeting these needs requires us to understand the central role of crystal structure in a material's properties. Despite more than 50 years of progress in first-principles calculations, it is still impossible in most materials to infer ground-state properties purely from a knowledge of their atomic components--a situation described as 'scandalous' in the well-known essay by Maddox. Many methods attempt to predict crystal structures and compound stability, but here I take a different tack--to infer the existence of structures on the basis of combinatorics and geometric simplicity. The method identifies 'least random' structures, for which the energy is an extremum (maximum or minimum). Although the key to the generic nature of the approach is energy minimization, the extrema are found in a chemistry-independent way.