Quantum-chemical calculations of polyatomic clusters
simulating a boundary between grains in a surface layer of steel were carried
out. Along with iron atoms the clusters contain atoms of alloying and impurity
elements which appear on the boundary due to grain boundary segregation or
intergrain diffusion. The influence of the chemical composition of a segregate
on the strength of coupling between grains and, eventually, on steel wear
resistance is analyzed. Results obtained show that the degree of the strength
of binding of segregated atoms with atoms of iron in a metal surface layer is
an essential factor influencing wear resistance. It is found that the
dependence of energy of binding of atoms of different elements with grain
surface on the atomic number complies with the periodic law. This fact can be
considered as a theoretical base for the prognostication of strength properties
of steel with different composition of alloying and impurity elements.
Potential energy curves corresponding to the movement of atoms on iron surface
are studied. They can be useful for design of the composition of multi-layer
coats on steel.
Cite this paper
Y. Migal, V. Kolesnikov, V. Doronkin and E. Novikov, "Interaction of Atoms with Grain Surfaces in Steel: Periodic Dependence of Binding Energy on Atomic Number and Influence on Wear Resistance," Advances in Materials Physics and Chemistry, Vol. 2 No. 4, 2012, pp. 201-207. doi: 10.4236/ampc.2012.24030.
 D. Briggs and M. P. Seah, “Practical Surface Analysis by Auger and X-Ray Photoelectron Spectroscopy,” John Wiley & Sons, Ltd., Chichester, 1990.
 G. S. Painter and F. W. Averill, “Effects of Segregation on Grain-Boundary Cohesion: A Density-Functional Cluster Model of Boron and Sulfur in Nickel,” Physical Review Letters, Vol. 58, No. 3, 1987, pp. 234-237.
 R. Yang, R. Z. Huang, Y. M. Wang, H. Q. Ye and C. Y. Wang, “The Effects of 3d Alloying Elements on Grain Boundary Co-hesion in Gamma-Iron: A First Principles Study on Interface Embrittlement Due to the Segregation,” Journal of Physics: Condensed Matter, Vol. 15, No. 49, 2003, pp. 8339-8349.
 J. S. Braithwaite and R. Peter, “Grain Boundary Impurities in Iron,” Acta Materialia, Vol. 53, No. 9, 2005, pp. 2715-2726. doi:10.1016/j.actamat.2005.02.033
 S. B. Gesari, M. E. Pronsato and A. Juan, “Effect of Manganese on Grain Boundary Segregation of Sulfur in Iron,” Applied Surface Science, Vol. 253, No.14, 2007, pp. 5939-5942. doi:10.1016/j.apsusc.2006.12.113
 M. P. Seah, “Adsorption-Induced Interface Decohesion,” Acta Metallurgica, Vol. 28, No. 7, 1980, pp. 955-962.
 G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders and T. Ziegler, “Chemistry with ADF,” Journal of Computational Chemistry, Vol. 22, No. 9, 2001, pp. 931-967.
 V. I. Kolesnikov, A. T. Kozakov and Yu. F. Migal, “Study of Friction and Wear in the Wheel-Rail System by X-Ray Electron and Auger-Electron Spectroscopy and Quantum Chemistry,” Journal of Friction and Wear, Vol. 31, No. 1, 2010, pp. 11-22.
 M. V. Lebedev, “Mechanism of H2S Molecule Adsorption on the GaAs(100) Surface: Ab Initio Quantum-Che- mical Analy-sis,” Physics of the Solid State, Vol. 48, No. 1, 2006, pp. 164-171.