Clathrates and beyond: Low-density allotropy in crystalline silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beekman, Matt; Wei, Kaya; Nolas, George S., E-mail: gnolas@usf.edu

2016-12-15

In its common, thermodynamically stable state, silicon adopts the same crystal structure as diamond. Although only a few alternative allotropic structures have been discovered and studied over the past six decades, advanced methods for structure prediction have recently suggested a remarkably rich low-density phase space that has only begun to be explored. The electronic properties of these low-density allotropes of silicon, predicted by first-principles calculations, indicate that these materials could offer a pathway to improving performance and reducing cost in a variety of electronic and energy-related applications. In this focus review, we provide an introduction and overview of recent theoreticalmore » and experimental results related to low-density allotropes of silicon, highlighting the significant potential these materials may have for technological applications, provided substantial challenges to their experimental preparation can be overcome.« less

Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis

PubMed Central

Solozhenko, Vladimir L.; Kurakevych, Oleksandr O.

2013-01-01

Solid-state phase transformations and melting of high-purity crystalline boron have been in situ and ex situ studied at pressures to 20 GPa in the 1500–2500 K temperature range where diffusion processes become fast and lead to formation of thermodynamically stable phases. The equilibrium phase diagram of boron has been constructed based on thermodynamic analysis of experimental and literature data. The high-temperature part of the diagram contains p-T domains of thermodynamic stability of rhombohedral β-B106, orthorhombic γ-B28, pseudo-cubic (tetragonal) t'-B52, and liquid boron (L). The positions of two triple points have been experimentally estimated, i.e. β–t'–L at ~ 8.0 GPa and ~ 2490 K; and β–γ–t' at ~ 9.6 GPa and ~ 2230 K. Finally, the proposed phase diagram explains all thermodynamic aspects of boron allotropy and significantly improves our understanding of the fifth element. PMID:23912523

Strength, hardness, and lattice vibrations of Z-carbon and W-carbon: First-principles calculations

NASA Astrophysics Data System (ADS)

Li, Zhiping; Gao, Faming; Xu, Ziming

2012-04-01

The strength, hardness, and lattice vibrations of two superhard carbon allotropies, Z-carbon and W-carbon are investigated by first-principles calculations. Phonon dispersion calculations indicate that Z-carbon and W-carbon are dynamically stable at least up to 300 GPa. The strength calculations reveal that the failure mode in Z-carbon is dominated by the tensile type, and the [010] direction is the weakest one. In W-carbon, the failure mode is dominated by the shear type, and the (101)[111¯] direction is the weakest one. Although the ideal strength of diamond is distinctly greater than that of Z-carbon and W-carbon, the tensile strength and shear strength for Z-carbon and W-carbon show much lower anisotropies than that of diamond. The hardness calculations indicate that the average hardness of Z-carbon is less than that of diamond but greater than that of the W-carbon, M-carbon, and body-centered-tetragonal-C4 carbon. The simulated Raman spectra show that the Ag modes at 1094 cm-1 for Z-carbon and 1109.7 cm-1 for W-carbon are in agreement with that of 1082 cm-1 observed in the experiment of cold-compressed graphite at 9.8 GPa.