Computational materials design of crystalline solids.
Computational materials design of crystalline solids.
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DOI：
10.1039/c5cs00841g
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发表时间：
2016-11-07
影响因子：
46.2
通讯作者：
Walsh A
中科院分区：
文献类型：
--
作者：
Butler KT;Frost JM;Skelton JM;Svane KL;Walsh A
综述了近年来功能材料设计中的计算技术和方法的进展。根据第一原理对材料属性和过程进行建模正在变得足够准确，以促进新系统的计算机设计和测试。计算材料科学对于开发满足下一代技术要求的新型功能材料和复合材料具有重要价值，并且越来越必要。一系列的模拟技术正在开发和应用于与能量产生，储存和转换，包括太阳能电池，核反应堆，电池，燃料电池和催化系统的材料有关的问题。这种技术可以将联合收割机晶体结构预测（全局优化）、数据挖掘（材料信息学）和高通量筛选与机器学习的元素相结合。我们探索与计算材料设计相关的开发过程，从设定要求和描述符到新材料的开发和测试。作为一个案例研究，我们批判性地回顾了在热电和光电领域的进展，包括晶格热导率的模拟和无铅混合卤化物钙钛矿的搜索。最后，提出了一些通用的化学设计原则。
Recent advances in the computational techniques and procedures for the design of functional materials are reviewed. The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.
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影响因子：
56.9
作者：
Lee, Michael M.;Teuscher, Joel;Snaith, Henry J.
通讯作者：
Snaith, Henry J.
影响因子：
8.6
作者：
Isayev, Olexandr;Fourches, Denis;Curtarolo, Stefano
通讯作者：
Curtarolo, Stefano
影响因子：
41.2
作者：
Meredig, Bryce;Wolverton, C.
通讯作者：
Wolverton, C.
影响因子：
16.6
作者：
Eames, Christopher;Frost, Jarvist M.;Barnes, Piers R. F.;O'Regan, Brian C.;Walsh, Aron;Islam, M. Saiful
通讯作者：
Islam, M. Saiful
影响因子：
6.1
作者：
Jain, Anubhav;Shyue Ping Ong;Persson, Kristin A.
通讯作者：
Persson, Kristin A.