The embrittling and strengthening effects of hydrogen, boron, and phosphorus on a (Formula presented)  nickel grain boundary are investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula. Optimized geometries for both the free surface and grain-boundary systems are obtained by atomic-force calculations. The results obtained show that hydrogen and phosphorus are embrittlers and that boron acts as a cohesion enhancer. An analysis of the atomic, electronic, and magnetic structures indicates that atomic size and the bonding behavior of the impurity with the surrounding nickel atoms play important roles in determining its relative embrittling or cohesion enhancing behavior.
|Original language||English (US)|
|Number of pages||7|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 1 1999|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics