Atomistic Modeling‐Based Design of Novel Materials
Atomistic Modeling‐Based Design of Novel Materials
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DOI：
10.1002/adem.201600688
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发表时间：
2017-04
影响因子：
3.6
通讯作者：
D. Holec;Liangcai Zhou;H. Riedl;C. Koller;P. Mayrhofer;M. Friák;M. Šob;F. Körmann;J. Neugebauer;D. Music;M. Hartmann;F. Fischer
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文献类型：
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作者：
D. Holec;Liangcai Zhou;H. Riedl;C. Koller;P. Mayrhofer;M. Friák;M. Šob;F. Körmann;J. Neugebauer;D. Music;M. Hartmann;F. Fischer
现代材料科学越来越多地通过基于知识的发展而不是试错程序来进步。收集大量数据并深入了解材料合成、结构和性能之间的重要关系是一项繁琐的实验工作。在这里，理论建模起着至关重要的作用。本文简要介绍了材料科学中的建模方法、原理和应用领域。然后，我们专注于原子的建模方法，主要是量子力学的，但也蒙特卡罗和经典分子动力学，以证明其实际使用选定的例子。
Modern materials science increasingly advances via a knowledge‐based development rather than a trial‐and‐error procedure. Gathering large amounts of data and getting deep understanding of non‐trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples.