Segregation of Mg to generic tilt grain boundaries in Al : Monte Carlo modeling

• The formation of equilibrium segregations at tilt grain boundaries of several different types in Al-Mg alloys has been investigated in the framework of a combined approach, which includes molecular dynamics simulation and thermodynamic Monte Carlo modeling. The concentration profile of Mg distribution in GB vicinity was calculated in dependence on the alloy concentration and temperature. We found that width of segregation on generic GB determined by feature of their structure and is match bigger in comparison with special lowenergy GB. It is shown that segregation formation is control not only energy gain due to moving solute on GB but also interaction between solute atoms; as results, maximal enrichment of GB is not exceed 25 at.%. Possible origins of the formation of extended segregation on GB in materials subjected by severe plastic deformation have been discussed.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Nyckelord

Aluminum

Grain boundaries

Molecular dynamics

Monte Carlo methods

Alloy concentration

Concentration profiles

Equilibrium segregation

Molecular dynamics simulations

Monte Carlo model

Severe plastic deformations

Solute atoms

Tilt grain boundary

Segregation (metallography)

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)