First-principles calculation of crystalline materials genome: a preliminary study

IMR OpenIR

	First-principles calculation of crystalline materials genome: a preliminary study
	S. Q. Wang; H. Q. Ye
	2014
发表期刊	Chinese Science Bulletin
ISSN	1001-6538
卷号	59 期号:15 页码:1624-1634
摘要	The US President Obama launched the Materials Genome Initiative on June 24, 2011, aimed at speeding up the pace of discovering, developing, manufacturing, and deploying advanced materials by at least twice as fast as is possible at present, at a fraction of the cost with the help of existing advanced computer technology. According to the authors' understanding to the event, this article will first give a brief discussion on the origin of material genome, its scientific implication, research significance, and the far-reaching influence of materials genome study to the developments of materials science and human society. Then, the subsequent contents will introduce the research progresses of the related works carried out by the authors' research group over the last decade, on the first-principles studies of crystalline materials genome. The highlights are focused on the method implementations for configuration optimization of lattice structure, first-principles calculations of various physical parameters on elastic, electronic, dielectric, and thermodynamic properties, and simulations of phase transition and particle transport in solids. The technical details for extending these methods to low-dimensional crystalline materials are also discussed. The article concludes with an outlook on the prospect of materials genome research.
部门归属	[wang, shaoqing ; ye, hengqiang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; sqwang@imr.ac.cn
关键词	Materials Genome First-principles Calculation Crystalline Material Physical Property Density-functional Theory Density-functional Theory Iii-v Compounds Lonsdaleite Phases Elastic Properties Lattice-dynamics Semiconductors Pressure Principles Stability Solids
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72920
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Q. Wang,H. Q. Ye. First-principles calculation of crystalline materials genome: a preliminary study[J]. Chinese Science Bulletin,2014,59(15):1624-1634.
APA	S. Q. Wang,&H. Q. Ye.(2014).First-principles calculation of crystalline materials genome: a preliminary study.Chinese Science Bulletin,59(15),1624-1634.
MLA	S. Q. Wang,et al."First-principles calculation of crystalline materials genome: a preliminary study".Chinese Science Bulletin 59.15(2014):1624-1634.