Abstract
We study the stability of icosahedron-based solid boron called α- and β-boron by first principles calculations. It is found that α-boron is the most stable phase at zero temperature. The actual structure of β-boron has disorders in the atomic arrangement. This affects slightly and decreases the total energy of β-boron, but does not change the above conclusion. The effect of this disorder, however, gives stability of β-boron at finite temperatures through the entropy term. On applying pressure, the stability of α-boron is increased. Under hydrostatic pressures, the deformation of icosahedra of β-boron exhibits differently from both of α-boron and boron carbide.
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