The surface energy and stress of metals

doi:10.1016/j.susc.2018.03.008

IMR OpenIR

	The surface energy and stress of metals
	Lee, J. -Y.1; Punkkinen, M. P. J.2; Schonecker, S.3; Nabi, Z.4; Kadas, K.5,6; Zolyomi, V.6,7; Koo, Y. M.1; Hu, Q. -M.8; Ahuja, R.3,5; Johansson, B.3,5; Kollar, J.6; Vitos, L.3,5,6; Kwon, S. K.1
通讯作者	Vitos, L.(levente@kth.se) ; Kwon, S. K.(sekk@postech.ac.kr)
	2018-08-01
发表期刊	SURFACE SCIENCE
ISSN	0039-6028
卷号	674 页码:51-68
摘要	We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (gamma), and surface stress (tau) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy gamma of simple metals decreases as the atomic number increases in a given group, while the surface stress tau has its minimum in the middle. The transition metal series show parabolic trends for both gamma and tau with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for gamma and tau respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative tau for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing gamma trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.
关键词	Surface relaxation Surface energy Surface stress Density-functional theory calculations Metals
资助者	Basic Science Research Program through the National Research Foundation of Korea ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Sweden's Innovation Agency (VINNOVA) ; Swedish Foundation for International Cooperation in Research and Higher Education ; Carl Tryggers Foundation ; Swedish Energy Agency ; Hungarian Scientific Research Fund
DOI	10.1016/j.susc.2018.03.008
收录类别	SCI
语种	英语
资助项目	Basic Science Research Program through the National Research Foundation of Korea[NRF-2017R1A2A1A18071775] ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Sweden's Innovation Agency (VINNOVA)[2014-03374] ; Swedish Foundation for International Cooperation in Research and Higher Education ; Carl Tryggers Foundation ; Swedish Energy Agency ; Hungarian Scientific Research Fund[OTKA 109570] ; Hungarian Scientific Research Fund[K-115608]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Condensed Matter
WOS记录号	WOS:000432759200009
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：82[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/128247
专题	中国科学院金属研究所
通讯作者	Vitos, L.; Kwon, S. K.
作者单位	1.Pohang Univ Sci & Technol, Grad Inst Ferrous Technol, Pohang 37673, South Korea 2.Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland 3.KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden 4.Univ Djillali Liabes Sidi Bel Abbes, Lab Catalysis & React Syst, Sidi Bel Abbes 22000, Algeria 5.Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden 6.Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary 7.Univ Manchester, Natl Graphene Inst, Manchester M13 9PL, Lancs, England 8.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Lee, J. -Y.,Punkkinen, M. P. J.,Schonecker, S.,et al. The surface energy and stress of metals[J]. SURFACE SCIENCE,2018,674:51-68.
APA	Lee, J. -Y..,Punkkinen, M. P. J..,Schonecker, S..,Nabi, Z..,Kadas, K..,...&Kwon, S. K..(2018).The surface energy and stress of metals.SURFACE SCIENCE,674,51-68.
MLA	Lee, J. -Y.,et al."The surface energy and stress of metals".SURFACE SCIENCE 674(2018):51-68.