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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. doi:10.1002/jcc.1056

has been cited by the following article:

• TITLE: Interaction of Atoms with Grain Surfaces in Steel: Periodic Dependence of Binding Energy on Atomic Number and Influence on Wear Resistance

  AUTHORS: Yuri F. Migal, Vladimir I. Kolesnikov, Vladimir N. Doronkin, Evgeni S. Novikov

  KEYWORDS: Steel; Grain Boundary; Compatibility of Elements; Wear Resistance; DFT

  JOURNAL NAME: Advances in Materials Physics and Chemistry, Vol.2 No.4, December 28, 2012

  ABSTRACT: 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.