The embrittling/strengthening effects of hydrogen, boron, and phosphorus on a {Sigma}5 nickel grain boundary

The embrittling/strengthening effects of hydrogen, boron, and phosphorus on a {Sigma}5(21O) [100]nickel grain boundary are investigated by means of the full-potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA) 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