|About this Abstract
||2010 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Effect of Stresses on Grain Boundary Thermodynamics: Theory and Atomistic Simulations
||T. Frolov, Y. Mishin
|On-Site Speaker (Planned)
Thermodynamic properties of grain boundaries (GBs) are usually described in terms of the Gibbs absorption equation which was originally derived for fluid-fluid and solid-fluid interfaces. By contrast to such systems, GBs can support elastic shear stresses applied parallel to the GB plane. We derive a generalized adsorption equation that includes additional terms representing the effect of the applied shear stresses and the excess strains conjugate to them. These new terms permit computation of the tensor of excess elastic compliances of GBs and can give rise to stress-strain, stress-segregation and other types of cross-effects. The new thermodynamic relations are applied to atomistic simulation of GBs in Cu and Cu-Ag alloys under applied tensile, compressive and shear stresses. We study the effect of such stresses on GB free energy, interface stress, solute segregation and other thermodynamic properties.
||Definite: A CD-only volume