Structural and superconducting transitions in Mg1−xAlxB2
Sergey V. Barabash, David Stroud
DOI 10.1103/PhysRevB.66.012509 · Physical Review B
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Abstract
From systematic ab initio calculations for the alloy system Mg1−xAlxB2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and an estimate of the configurational entropy, which suggests that the alloy has two separate concentration regimes of phase separation, with critical points near x=0.25 and x=0.75. These results, together with calculations of electronic densities of states in several ionic arrangements, give a qualitative explanation for the observed structural instabilities, as well as the x dependence of the superconducting Tc for x<0.6.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
| Mg1-xAlxB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10 | Pressure not reported | unknown |
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