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.