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

Applied Surface Science

Volumn 255, Issue 23, 2009, Pages 9348-9357

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

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

Dangling bond; Empirical electron theory; Hcp metals; Surface energy; Valence electron structure

Indexed keywords

ANISOTROPY; DANGLING BONDS; ELECTRONIC STRUCTURE; ELECTRONS; LATTICE CONSTANTS; METALS;

ANISOTROPY OF SURFACE ENERGY; CORRELATED ANALYSIS; EMPIRICAL ELECTRON THEORY; FIRST-ORDER APPROXIMATIONS; HCP METALS; HEXAGONAL CLOSE PACKED; VALENCE ELECTRON STRUCTURE; VALENCE ELECTRONIC STRUCTURE;

INTERFACIAL ENERGY;

EID: 69249203481     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2009.07.034     Document Type: Article

References (45)

1. 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
2. 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
3. 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
4. de Boer F.R., Boom R., Mattens W.C.M., Miedema A.R., and Niessen A.K. Cohesion in Metals (1988), North-Holland, Amsterdam
5. Vitos L., Ruban A.V., Skriver H.L., and Kollar J. The surface energy of metals. Surf. Sci. 411 (1998) 186-202
6. 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
7. Bonzel H.P. Equilibrium crystal shapes: towards absolute energies. Prog. Surf. Sci. 67 (2001) 45-58
8. Lang N.D., and Kohn W. Theory of metal surfaces: charge density and surface energy. Phys. Rev. B 1 (1970) 4555-4568
9. Monnier R., and Perdew J.P. Surfaces of real metals by the variational self-consistent method. Phys. Rev. B 17 (1978) 2595-2611
10. 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
11. Skriver H.L., and Rosengaard N.M. Surface energy and work function of elemental metals. Phys. Rev. B 46 (1992) 7157-7168
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. 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
15. 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
16. 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
17. Feibelman P.J. First-principles calculation of the geometric and electronic structure of the Be (0001) surface. Phys. Rev. B 46 (1992) 2532-2539
18. Yu R., and Lam P.K. First-principles total-energy study of hydrogen adsorption on Be (0001). Phys. Rev. B 39 (1989) 5035-5040
19. Wright A.F., Feibelman P.J., and Atlas S.R. First-principles calculation of the Mg (0001) surface relaxation. Surf. Sci. 302 (1994) 215-222
20. Feibelman P.J. Relaxation of hcp (0001) surfaces: a chemical view. Phys. Rev. B 53 (1996) 13740-13746
21. Yamamoto M., Chan C.T., and Ho K.M. First-principles calculations of the surface relaxation and electronic structure of Zr (0001). Phys. Rev. B 50 (1994) 7932-7939
22. 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
23. 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
24. 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
25. Baskes M.I. Modifed embedded-atom potentials for cubic materials and impurities. Phys. Rev. B 46 (1992) 2727-2742
26. 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
27. Wolf D. Correlation between energy, surface tension and structure of free surfaces in fcc metals. Surf. Sci. 226 (1990) 389-406
28. 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
29. 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
30. Zhang J.M., Wang D.D., and Xu K.W. Calculation of the surface energy of hcp metals by using the modified embedded atom method. Surf. Sci. 253 (2006) 2018-2024
31. Aghemenloh E., Idiodi J.O.A., and Azi S.O. Surface energies of hcp metals using equivalent crystal theory. Comput. Mater. Sci. (2009) 10.1016/j.commatsci.2009.04.011
32. Finnis M.W., and Sinclair J.E. A simple empirical n-body potential for transition-metals. Philos. Mag. A 50 (1984) 45-55
33. Daw M.S., and Baskes M.I. Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29 (1984) 6443-6453
34. Cai J., and Ye Y.Y. Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys. Phys. Rev. B 54 (1996) 8398-8410
35. Yu R.H. Empirical electron theory in solids and molecules (in Chinese). Chin. Sci. Bull. 23 (1978) 217-219
36. 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) 1434-14444
37. Liu Z.L., Li Z.L., and Liu W.D. Electron Structure of Interface and their Properties (in Chinese) (2002), Science Publishing House, Beijing
38. Zhang R.L. The Empirical Electron Theory in Solids and Molecules (in Chinese) (1993), Jinlin Science and Technology Publishing House, Changchun
39. 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
40. 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
41. Davis H.L., and Zehner D.M. Structure of the clean Re (1 0 over(1, ̄) 0) surface. J. Vac. Sci. Technol. 17 (1980) 190-193
42. Mischenko J., and Watson P.R. the termination of the titanium (100) surface. Surf. Sci. 220 (1989) L667-L670
43. Murty K.L., and Charit I. Texture development and anisotropic deformation of zircaloys. Prog. Nucl. Energy 48 (2006) 325-359
44. Ballinger R.G., Lucas G.E., and Pelloux R.M. The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2. J. Nucl. Mater. 126 (1984) 53-69
45. Lee M.H., Kim J.D., Oh J.S., Yang J.H., and Baek S.M. Morphology and crystal orientation on corrosion resistance of Mg thin films formed by PVD method onto Zn electroplated substrate. Surf. Coat. Technol. 202 (2008) 5590-5594