Connecting microscopic structure and macroscopic mechanical properties of structural materials from first-principles

Guanghong Lu*, Lei Zhang

*此作品的通讯作者

科研成果: 期刊稿件文献综述同行评审

11 引用 (Scopus)

摘要

Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material, which is a key factor that needs to be considered in design of such kind of material. Via the quantum mechanics first-principles calculations, one can gain structure, elastic constant, energetics, and stress of selected material system, based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials. This can be done either directly or in combination with the empirical criterions. This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.

源语言英语
页(从-至)2305-2315
页数11
期刊Science China: Physics, Mechanics and Astronomy
55
12
DOI
出版状态已出版 - 12月 2012
已对外发布

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