199 research outputs found
First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys
By devising a novel framework, we present a comprehensive theoretical study
of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr,
Ba) metals in the he boron-rich Mg-B system. The study is based on
first-principle calculations of solutes formation energies in MgB, MgB,
MgB alloys and subsequent statistical-thermodynamical evaluation of
solubilities. The advantage of the approach consists in considering all the
known phase boundaries in the ternary phase diagram. Substitutional Na, Ca, and
Li demonstrate the largest solubilities, and Na has the highest (0.5-1 % in
MgB at K). All the considered interstitials have negligible
solubilities. The solubility of Be in MgB can not be determined because the
corresponding low-solubility formation energy is negative indicating the
existence of an unknown ternary ground state. We have performed a
high-throughput search of ground states in binary Mg-B, Mg-, and B-
systems, and we construct the ternary phase diagrams of Mg-B- alloys based
on the stable binary phases. Despite its high temperature observations, we find
that SrMg is not a low-temperature equilibrium structure. We also
determine two new possible ground states CaB and RbB, not yet
observed experimentally.Comment: 5 figure
Predictive properties of the A-TAC inventory when screening for childhood-onset neurodevelopmental problems in a population-based sample
High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
Eu Law as Private International Law? Reconceptualising the Country-of-Origin Principle as Vested-Rights Theory
Consumer protection in the field of insurance — The new Swedish Consumer Insurance Act
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