Narrow Results

The carbon is an important element which belongs to group 14 of the periodic table and shows multiple applications in our daily life as well as at the industrial scale. It is a promising element which represents the liquid–liquid phase transition (LLPT) phenomena. Additionally, it shows interesting anomalous behavior with some usual thermodynamic properties such as heat capacity ($C_p$) near about the liquid–liquid phase coexistence temperature ($T_c$). Hence, it is quite challenging and difficult to simulate carbon at or near the liquid–liquid phase coexistence temperature. This anomalous behavior also creates complications in computing the precise and equilibrated thermodynamic properties close to $T_c$. Therefore, we have studied the thermodynamic behavior of liquid and solid (diamond) states of carbon at liquid–liquid phase coexistence temperature ($T_c$) while transforming from liquid to solid state and achieving the equilibrated liquid and solid states individually. Additionally, we have also performed a similar analysis on melting temperature ($T_m$) to compare the system trends and its thermodynamics behavior in liquid and solid states, respectively. Furthermore, all the predicted thermodynamic results are quite consistent and able to show the equilibrium changes at the liquid–liquid phase coexistence temperature ($T_c$) and melting temperature ($T_m$), respectively.

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

The structural, mechanical and electronic properties of recently reported superhard material C${}_{28}$ are studied by first-principles calculations. The unit cell of C${}_{28}$ is composed of 28 carbon atoms and all sp³ hybridized bonds. From 0 GPa to 100 GPa, C${}_{28}$ satisfies the mechanical stability criteria and the phonon spectrum of C${}_{28}$ has no imaginary frequency, which means that C${}_{28}$ is mechanically and dynamically stable. The results of hardness calculated show that C${}_{28}$ is a potential superhard material with the Vickers hardness of 84.0 GPa. By analyzing the elastic anisotropy, we found that elastic anisotropy of C${}_{28}$ increases with pressure. The calculations of band structure demonstrates that C${}_{28}$ is an indirect bandgap semiconductor with the gap of 4.406 eV. These analyses demonstrate C${}_{28}$ is a superhard semiconductor material.

To explore the practicability of C₆₀ synthesis under extreme conditions (high pressure and high temperature), trinitrotoluene (TNT), trinitramine (RDX) and graphite mixtures of different proportions were detonated in a vacuum container, and the detonation products were collected for detecting. The results of mass spectroscopy, high performance liquid chromatography showed significant signals of C₆₀, which proved that C₆₀ could be synthesized by detonating the mixture of TNT and graphite (in 6:4 and 7:3 mass ratio, respectively), the detonation pressure and temperature were calculated around 13 GPa and 2000 K, respectively. Both experiment results and theoretical analysis showed the importance of detonation pressure and cooling temperature in detonation synthesis of C₆₀.

In this paper, we report strong variations in the Raman spectra of different carbon allotropes samples, for temperatures ranging from 83 K to 1123 K. The temperature dependence of D and G peak frequencies in the Raman spectrum of diamond, graphite, graphene, and carbon nanoparticles (CNPs) with 20 nm dot-size were investigated. These effects caused by temperature can be estimated from the changes in position and in linewidth of peak full width at half maximum (FWHM) G in the Raman spectrum of each sample. The broadening for each allotrope under the same conditions of temperature were: diamond ~ 4 cm^-1, graphite ~ 50 cm^-1, graphene ~ 5 cm^-1 and nanoparticles ~ 7 cm^-1. We also used scanning electron microscopy (SEM) to study the morphology and determine the size of the samples. According to the experimental data, the residual structural disorder and stress present in the samples are enhanced with temperature and responds for the observed changes in the Raman spectra. We present a systematic study of the temperature-dependent Raman spectra of four carbon allotropes.

A systematic investigation of structural, mechanical, elastic anisotropy and electronic properties of a recently reported novel superhard material orthorhombic $C_{20}$ ($o$-$C_{20}$) under pressure is performed utilizing the density functional theory in this work. The crystal structure parameters are obtained at zero as well as at high pressure. Pressure induced elastic constants $C_{ij}$, polycrystalline aggregate elastic modulus $(B,G,E)$, $B/G$ ratio, and Debye temperature changes for $o$-$C_{20}$ have been determined. The crystal elastic anisotropies of the ultra-incompressible $o$-$C_{20}$ are investigated in the pressure range of 0–100 GPa. The Lyakhov–Oganov model is applied to predict the hardness as functions of pressure. The calculated results reveal that $o$-$C_{20}$ possesses high elastic anisotropy under zero pressure and high pressure, and the hardness of $o$-$C_{20}$ decreases with pressure, while the Debye temperature behaves with the opposite trend. The results of electronic structure indicate that $o$-$C_{20}$ exhibits insulator characteristics, and the band gap increases with pressure. This work is expected to provide a useful guide for the future synthesis and application of $o$-$C_{20}$.