  Our ab initio study suggests that boron segregation to the Sigma 5(310)[001]
grain boundary should strengthen the boundary up to 1.5 ML coverage (15.24
at/nm^2). The maximal effect is observed at 0.5 ML and corresponds to boron
atoms filling exclusively grain boundary interstices. In copper bulk, B causes
significant distortion both in interstitial and regular lattice sites for which
boron atoms are either too big or too small. The distortion is compensated to
large extent when the interstitial and substitutional boron combine together to
form a strongly bound dumbell. Our prediction is that bound boron impurities
should appear in sizable proportion if not dominate in most experimental
conditions. A large discrepancy between calculated heats of solution and
experimental terminal solubility of B in Cu is found, indicating either a sound
failure of the local density approximation or, more likely, strongly
overestimated solubility limits in the existing B-Cu phase diagram.
