Quantum chemical study of sulfur and hydrogen at the Σ=5 BCC Fe grain boundary

Journal of Physics and Chemistry of Solids

Volumn 65, Issue 7, 2004, Pages 1337-1344

  Gesari, S B ^a   Pronsato, M E ^a   Juan, A ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

A. Metals; D. Defects; D. Electronic structure; D. Surface properties

Indexed keywords

DATA ACQUISITION; DEFECTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; HYDROGEN; IONIZATION; SULFUR; SURFACE PROPERTIES;

BOND LENGTH; NUCLEAR REPULSION;

IRON;

EID: 3242693158     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2004.03.003     Document Type: Article

References (45)

1. Pugh S.F. An Introduction to the Grain Boundary Fracture in Metals. 1991;The Institute of Metals, London.
2. Angelo J.M., Moody N.R., Baskes M.I. Trapping of hydrogen to lattice defects in nickel. Modelling Simul. Mater. Sci. Eng. 3:1995;289-308.
3. Oriani R.A. The diffusion and trapping of hydrogen in steel. Acta Metall. 18:1970;147-157.
4. Oriani R.A. Hydrogen embrittlement of steels. Ann. Rev. Mater. Sci. 8:1978;327-357.
5. Hirth J.P. Effects of hydrogen on the properties of iron and steel. Metall. Trans. A. 11A:1980;861-890.
6. Grabke H.J., Gehrmann F., Riecke E. Hydrogen in microalloyed steels. Steel Res. 72:2001;225-235.
7. Grabke H.J., Riecke E. Absorption and diffusion of hydrogen in steels. Mater. Technol. 34:2000;331-342.
8. Krasko G.L., Olson G.B. Effect of hydrogen on the electronic structure of a grain boundary in iron. Solid State Commun. 79:1991;113-117.
9. Myers S.M., Baskes M.I., Birnbaum H.K., Corbett J.W., DeLeo G.G., Estreicher S.K., Haller E.E., Jena P., Johnson N.M., Kirchheim R., Pearton S.J., Stavola M.J. Hydrogen interactions with defects in crystalline solids. Rev. Mod. Phys. 64:1992;559-617.
10. Hoagland R.G., Baskes M.I. An atomistic study of the effects of stress and hydrogen on a dislocation lock in nickel. Scr. Mater. 39:1998;417-422.
11. Hu Z., Fukuyama S., Yokogawa K., Okamoto S. Hydrogen embrittlement of a single crystal if iron on a nanometer scale at a crack tip by molecular dynamics. Modelling Simul. Mater. Sci. Eng. 7:1999;541-552.
12. Geng W.T., Freeman A.J., Wu R., Geller C.B., Raynolds J.E. Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a sigma-5 nickel grain-boundary. Phys. Rev. B. 60:1999;7149-7155.
13. Zhong L., Wu R., Freeman A.J., Olson G.B. Charge transfer mechanism of hydrogen-induced intergranular embrittlement of iron. Phys. Rev. B. 62:2000;13938-13941.
14. Shin K.S., Meshii M. Effect of sulfur segregation and hydrogen charging on intergranular fracture of iron. Acta Metall. 31:1983;1559-1566.
15. Briant C.L. Grain boundary segregation of sulfur in iron. Acta Metall. 33:1985;1241-1246.
16. Jones R.H., Bruemmer S.M., Thomas M.T., Baer D.R. Effect of grain boundary chemistry on the intergranular fracture of iron at cathodic potentials. Metall. Trans. A, 12A. 1981;1621-1629.
17. Grabke H.J. Surface and grain boundary segregation on and in iron. Steel Res. 57:1986;178-185.
18. Latanision R.M., Opperhauser H. Jr. The intergranular embrittlement of Ni by H. Effect of grain boundary segregation. Metall. Trans. 5:1974;483-492.
19. Yoshino K., McMahon C.J. Jr. Comparative relation between temper embrittlement and hydrogen embrittlement in a high strength steels. Metall. Trans. 5:1974;363-370.
20. Briant C.L., Feng H.C., McMahon C.J. Jr. Embrittlement of a 5 pct Nickel high strength steel by impurities and their effect on hydrogen induced cracking. Metall. Trans. 9A:1978;625-633.
21. Bruemmer S.M., Jones R.H., Thomas M.T., Baer D.R. Fracture mode transition of iron in hydrogen as a function of grain boundary sulfur. Scr. Metall. 14:1980;137-141.
22. Shin K.S., Meshii M. Intergranular fracture in iron due to the presence of sulfur segregation and permanent hydrogen damage. Scr. Metall. 17:1983;1121-1124.
23. Hong S.Y., Anderson A.B. Segregation of substitutional bulk S to the Fe(100) surface and the Fe-Fe oxide interface: Molecular orbital study. Phys. Rev. B. 38:1988;9417-9424.
24. Chubb S.R., Pickett W.E. First-principles study of the electronic and magnetic structure of c(2×2) sulfur chemisorbed above Fe(001). Phys. Rev. B. 38:1988;10227-10243.
25. Spencer M.J.S., Hung A., Snook I.K., Yarovsky I. Sulfur adsorption on Fe(110): a DFT study. Surf. Sci. 540:2003;420-430.
26. Gesari S., Irigoyen B., Juan A. The location of atomic hydrogen in an edge dislocated BCC Fe. J. Phys. D: Appl. Phys. 31:1998;2179-2183.
27. Juan A., Hoffmann R. Hydrogen on the Fe(110) surface and near bulk Fe vacancies: a comparative bonding study. Surf. Sci. 421:1999;1-16.
28. Juan A., Brizuela G., Irigoyen B., Gesari S. Hydrogen on the (112) surface an hydrogen pairs near BCC mixed [111] dislocations: electronic structure. Surf. Sci. 466:2000;97-110.
29. Juan A., Irigoyen B., Gesari S. Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe. Appl. Surf. Sci. 172:2001;8-17.
30. Gesari S.B., Pronsato M.E., Juan A. The Electronic structure and bonding of H pairs at Σ=5 bcc Fe grain boundary. Appl. Surf. Sci. 187:2002;207-217.
31. Christian J.W. The Theory of Transformations in Metals and Alloys, Part I. 1981;Pergamon Press, Oxford.
32. Krasko G.L. Effect of impurities on the electronic structure of grain boundaries and intergranular cohesion in iron and tungsten. Mater. Sci. Eng. A. 234:1997;1071-1074.
33. Wyckoff R.W.G. Crystal Structures. 1948;Interscience, New York.
34. Lide D.E. Handbook of Chemistry and Physics. 1997;CRC Press, Boca Raton, FL.
35. Moritz W., Imbihl R., Behm R.J., Ertl G., Matsushima T. Adsorption geometry of hydrogen on Fe(110). J. Chem. Phys. 83:1985;1959-1968.
36. Tang S., Freeman A.J., Olson G.B. Local-density of the structure and electronic properties of B and S in an Fe grain boundary. Phys. Rev. B. 50:1994;1-4.
37. Anderson A.B. Derivation of the extended Hückel method with corrections: One electron molecular orbital theory for energy level and structure determination. J. Chem. Phys. 62:1975;1187-1188.
38. Hoffmann R. An extended Hückel theory. I. Hydrocarbons. J. Chem. Phys. 39:1963;1397-1409.
39. Anderson A.B., Hoffmann R. Description of diatomic molecules using one electron configuration energies with two body interactions. J. Chem. Phys. 60:1974;4271-4281.
40. Anderson A.B., Nath K. Atom superposition and electron delocalization tight-biding band theory. Phys. Rev. B. 41:1990;5652-5663.
41. Lotz W. Spectral lines of atoms and ions. J. Opt. Soc. Am. 60:1970;206-214.
42. Vela A., Gazques J.L. Extended Huckel parameters from density functional theory. J. Phys. Chem. 92:1988;5688-5693.
43. Anderson A.B. Electron density distribution function and the ASED-MO theory. Int. J. Quantum Chem. 49:1994;581-594.
44. G.A. Landrum, W.V. Glassey, Yet Another Extended Hückel Molecular Orbital Package (YAeHMOP), Cornell University, 2001. YAeHMOP is freely available on the World Wide Web at http://sourceforge.net/projects/yaehmop/.
45. Hoffmann R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures. 1988;VCH, New York.