High-pressure phases of calcium: density-functional theory and diffusion quantum Monte Carlo approach

The phase diagram of Ca is examined using a combination of density-functional theory (DFT) and diffusion quantum Monte Carlo (DMC) calculations. Gibbs free energies of several competing structures are computed at pressures near 50 GPa. Existing disagreements for the stability of Ca both at low and room temperature are resolved with input from DMC. Furthermore, DMC calculations are performed on 0 K crystalline structures up to 150 GPa and it is demonstrated that the widely used generalized gradient approximation of DFT is insufficient to accurately account for the relative stability of the high-pressure phases of Ca. The results indicate that the theoretical phase diagram of Ca needs a revision.     

Tetrahedral clustering in molten lithium under pressure

A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of sp3 bonded materials and poor electrical conductivity is found at pressures above 150 GPa and temperatures as high as 1000 K. Despite the lack of covalent bonding, weakly bound tetrahedral clusters with finite lifetimes are predicted to exist. The stabilization of this phase in lithium involves a unique mechanism of strong electron localization in interstitial regions and interactions among core electrons. The calculations provide evidence for anomalous melting above 20 GPa, with a melting temperature decreasing below 300 K, and point towards the existence of novel low-symmetry crystalline phases.     

Cooling Water System Monitoring by Means of Mossbauer Spectroscopy

Mossbauer spectroscopy have been applied to the analysis of corrosion sediments formed on mild steel coupons, which were placed in the different points of the Bourgas Petrochemical Plant Recilculating Cooling Water System. It was shown that the created corrosion products can successfully reflect the ambient water medium pollution to which the coupons were exposed. This revised version was published online in August 2006 with corrections to the Cover Date.