Chemical softness and impurity segregation at grain boundaries
- 15 January 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (2) , 1606-1610
- https://doi.org/10.1063/1.464277
Abstract
We analyze the process of impurity segregation at grain boundaries as a chemical reaction between the impurity and the interface. From this point of view, we test the ability of the concepts of local softness and hardness to predict the most probable sites for impurity accumulation. As a test, an ab initio investigation of the SIGMA = 5 tilt [310] grain boundary in germanium is presented and the energetics of the accumulation of dopant atoms in this interface are studied. Our results support the utility of an analysis in terms of softness for impurity segregation problems.Keywords
This publication has 22 references indexed in Scilit:
- Structure determination of planar defects in crystals of germanium and molybdenum by HREMActa Crystallographica Section A Foundations of Crystallography, 1988
- Recent advances in the concept of hard and soft acids and basesJournal of Chemical Education, 1987
- Absolute hardness: companion parameter to absolute electronegativityJournal of the American Chemical Society, 1983
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Local pseudopotential theory for transition metalsPhysical Review B, 1977
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- Molecular geometry: Bonded versus nonbonded interactionsJournal of Chemical Education, 1968
- Hard and Soft Acids and BasesJournal of the American Chemical Society, 1963