Mechanical properties of structural materials from first-principles

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	Mechanical properties of structural materials from first-principles
	Q. M. Hu ; R. Yang
刊名	Current Opinion in Solid State & Materials Science
	2006
卷号	10 期号:1 页码:19-25
关键词	first-principles methods mechanical properties ideal strength elastic modulus lattice defects density-functional-theory grain-boundary cohesion ab-initio calculation intermetallic compounds disordered alloys ideal strength 1st principles segregation embrittlement iron
ISSN号	1359-0286
中文摘要	First-principles method based on the electronic structure theory is one of the most promising approaches of computational materials design. Although only a few of mechanical properties (e.g., ideal strength and elastic constants) are accessible directly by first-principles calculations, such methods may predict the complex mechanical properties by extracting appropriate calculable parameters (e.g., the ratio of bulk modulus to shear modulus, the formation energies of and interaction energies between lattice defects) and adopting proper models (e.g., Peierls-Nabarro model for dislocation core). In this paper, we briefly review recent first-principles investigations of mechanical properties of structural materials, covering topics of ideal strength, elastic constants, and lattice defects. Some of the major recent advances, such as the application of coherent potential approximation coupled first-principles methods (accurate enough for the calculating of the elastic constants of random alloys with complex compositions), the appreciation of the importance of low C, I-C, 2 to the,super properties' of BCC-Ti based alloys, and the relationship between solute-vacancy interaction and creep resistance, etc., are highlighted. (c) 2006 Elsevier Ltd. All rights reserved.
原文出处	://WOS:000242788000004
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34248]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. M. Hu,R. Yang. Mechanical properties of structural materials from first-principles[J]. Current Opinion in Solid State & Materials Science,2006,10(1):19-25.
APA	Q. M. Hu,&R. Yang.(2006).Mechanical properties of structural materials from first-principles.Current Opinion in Solid State & Materials Science,10(1),19-25.
MLA	Q. M. Hu,et al."Mechanical properties of structural materials from first-principles".Current Opinion in Solid State & Materials Science 10.1(2006):19-25.