Crystal Structure and Properties of Thorium Disilicide and Other Thorium Silicides
Apr 16,2024
The equilibrium phases of thorium silicide were synthesized and studied many years ago. ThSi was reported to have a Pnma structure, with the silicon atoms forming zigzag chains within this configuration. Thorium disilicide (ThSi2) exhibits two crystal structures known as the α-phase and β-phase. The β-phase can undergo transformation to the α-phase at high temperatures. In Th3Si2, the silicon atoms form dumbbell-like structures within a space group of P4/mbm. Th3Si5 is a nonstoichiometric structure synthesized in experiments, with a space group of P6/mmm.
All these thorium silicide materials with various atomic ratios mentioned above have hitherto only been studied at ambient pressure or a small pressure ranges. However, nuclear fission process has an extremely severe environment, including high temperature and high pressure. Thus, understanding the phase stabilities and physical properties of thorium-silicon materials represent above under high pressure has profound theoretical and practical values[1].
Figure 1. Predicted stable crystal structures of thorium silicide[1].
The figure above shows the predicted stable crystal structures of thorium disilicide: (a) Pnma, (b) I4/mmm, (c) P6/mmm, (d) I41/amd, (e) Fd3m, (f) P4/mbm and (g) P62m. CALYPSO , a particle swarm optimization method software, is implemented to search for probable stable phases of thorium disilicide with various atomic ratios, using cells containing up to 4 formula units. Structure searches are performed at multiple pressures, i.e. ambient pressure, 50, 100, 150 and 200 GPa at 0 K[1].
Reference
[1] Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study. DOI:10.1016/j.commatsci.2021.110561
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