Calculation of the surface energy of bcc-metals with the empirical electron theory

Applied Surface Science

Volumn 255, Issue 20, 2009, Pages 8511-8519

  Fu, Bao Qin ^a   Liu, Wei ^a   Li, Zhi Lin ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

bcc Metal; Dangling bond; Empirical electron theory (EET); Surface energy; Valence electron structure (VES)

Indexed keywords

CRYSTAL STRUCTURE; DANGLING BONDS; ELECTRONIC STRUCTURE; ELECTRONS; METALS;

BCC METALS; EMPIRICAL ELECTRON THEORY; FIRST-ORDER APPROXIMATIONS; LOW-INDEX SURFACES; STRONG ANISOTROPY; THEORETICAL VALUES; VALENCE ELECTRON STRUCTURE; VALENCE ELECTRONIC STRUCTURE;

INTERFACIAL ENERGY;

EID: 67650500976     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2009.06.002     Document Type: Article

References (37)

1. Wang D.D., Zhang J.M., and Xu K.W. Anisotropy analysis of the surface energy of hcp (c/a < 1.633) metals. Surf. Sci. 600 (2006) 2990-2996
2. Zhang J.M., Song X.L., Zhang X.J., Xu K.W., and Ji V. Atomistic simulation of defects at low-index surfaces of noble metals. Surf. Sci. 600 (2006) 1277-1282
3. Kumikov V.K., and khokonov Kh.B. On the measurement of surface free energy and surface tension of solid metals. J. Appl. Phys. 54 (1983) 1346-1350
4. Galanakis I., Papanikolaou N., and Dederichs P.H. Applicability of the broken bond rule to the surface energy of the fcc metals. Surf. Sci. 511 (2002) 1-12
5. Tyson W.R., and Miller W.A. Surface free energy of solid metals: estimation from liquid surface tension measurements. Surf. Sci. 62 (1977) 267-276
6. de Boer F.R., Boom R., Mattens W.C.M., Miedema A.R., and Niessen A.K. Cohesion in Metals (1988), North-Holland, Amsterdam
7. Vitos L., Ruban A.V., Skriver H.L., and Kollar J. The surface energy of metals. Surf. Sci. 411 (1998) 186-202
8. Bonzel H.P., and Edmundts A. Absolute values of surface and step free energies from equilibrium crystal shapes. Phys. Rev. Lett. 84 (2000) 5804-5807
9. Methfessel M., Hennig D., and Scheffler M. Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals. Phys. Rev. B 46 (1992) 4816-4829
10. Skriver H.L., and Rosengaard N.M. Surface energy and work function of elemental metals. Phys. Rev. B 46 (1992) 7157-7168
11. Kollar J., Vitos L., and Skriver H.L. Surface energy and work function of the light actinides. Phys. Rev. B 49 (1994) 11288-11292
12. Blonski P., and Kiejna A. Calculation of surface properties of bcc iron. Vacuum 74 (2004) 179-183
13. Spencer M.J.S., Hung A., Snook L.K., and Yarovsky I. Density functional theory study of the relaxation and energy of iron surfaces. Surf. Sci. 513 (2002) 389-398
14. Zhang J.M., Wang D.D., and Xu K.W. Calculation of the surface energy of bcc transition metals by using the second nearest-neighbor modified embedded atom method. Appl. Surf. Sci. 252 (2006) 8217-8222
15. Koko K., Salo P.T., Laihia R., and Mansikka K. First-principles calculations for work function and surface energy of thin lithium films. Surf. Sci. 348 (1996) 168-174
16. Mehl M.J., and Papaconstantopoulos D.A. Applications of a tight-binding total-energy method for transition and noble metals: elastic constants, vacancies and surfaces of monatomic metals. Phys. Rev. B 54 (1996) 4519-4530
17. Barreteau C., Spanjaard D., and Desjonqueres M.C. Electronic structure and energetics of transition metal surfaces and clusters from a new spd tight-binding method. Surf. Sci. 433-435 (1999) 751-755
18. Foiles S.M., Baskes M.I., and Daw M.S. Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys. Rev. B 33 (1986) 7983-7991
19. Baskes M.I. Modifed embedded-atom potentials for cubic materials and impurities. Phys. Rev. B 46 (1992) 2727-2742
20. Beurden P., and Kramer G.J. Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties. Phys. Rev. B 63 (2001) 165106
21. Wolf D. Correlation between energy, surface tension and structure of free surfaces in fcc metals. Surf. Sci. 226 (1990) 389-406
22. Ackland G.J., Tichy G., Vitek V., and Finnis M.W. Simple N-body potentials for the noble metals and nikel. Philos. Mag. A 56 (1987) 735-756
23. Rodriguez A.M., Bozzolo G., and Ferrante J. Multilayer relaxation and surface energies of fcc and bcc metals using equivalent crystal theory. Surf. Sci. 289 (1993) 100-126
24. Yu R.H. Empirical electron theory in solids and molecules. Chinese Sci. Bull. 23 (1978) 217-219 (in Chinese)
25. Li Z.L., Xu J., and Fu B.Q. Influence of aluminium on the valence electron density of the interface between the bond-coat and the thermally grown oxide of thermal barrier coatings. Solid State Sci. 10 (2008) 1434-1444
26. Liu Z.L., Li Z.L., and Liu W.D. Electron Structure of Interface and their Properties (2002), Science Publishing House, Beijing (in Chinese)
27. Zhang R.L. The Empirical Electron Theory in Solids and Molecules (1993), Jinlin Science and Technology Publishing House, Changchun (in Chinese)
28. Xu W.D., Zhang R.L., and Yu R.H. Calculations for crystal cohesive energy of transition metal compound. Sci. China Ser. A 32 (1989) 351-360
29. Li Z.L., Huang Q., Wu Y.Q., and Li Z.F. Application of the C-Me segregating theory in solid alloy to ceramics. Sci. China Ser. E 50 (2007) 462-471
30. Wen Y.N., and Zhang J.M. Surface energy calculation of the bcc metals by using the MAEAM. Comp. Mater. Sci. 42 (2008) 281-285
31. Ossowski T., and Kiejna A. Density functional study of surface properties of chromium. Surf. Sci. 602 (2008) 517-524
32. Blonski P., and Kiejna A. Structural, electronic, and magnetic properties of bcc iron surfaces. Surf. Sci. 601 (2008) 123-133
33. Guo Y.F., and Wang C.Y. Atomistic study of lattice trapping behavior for brittle fracture in bcc-iron. Comp. Mater. Sci. 40 (2007) 376-381
34. Boettger J.C. Persistent quantum-size effect in aluminum films up to twelve atoms thick. Phys. Rev. B 53 (1996) 13133-13137
35. Kiejna A. Surface atomic structure and energetic of tantalum. Surf. Sci. 598 (2005) 276-284
36. Weinert M., Watson R.E., Davenport J.W., and Fernando G.W. Adsorbed layer and multilayer materials: the energetics and bonding of Pd and Ag on Nb(0 0 1) and Nb(1 1 0). Phys. Rev. B 39 (1989) 12585-12597
37. Takeuchi N., Chan C.T., and Ho K.M. Au(1 1 1): a theoretical study of the surface reconstruction and the surface electronic structure. Phys. Rev. B 43 (1991) 13899-13906