Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userPhase Transition Mechanism of Hexagonal Graphite to Hexagonal and Cubic Diamond: Ab-initio Simulation
93
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is found to occur swiftly in very small time of 0.2 ps, with large cooperative displacements of all the atoms. We observe that alternate layers of atoms in HG slide in opposite directions by (1/3, 1/6, 0) and (-1/3, -1/6, 0), respectively, which is about 0.7 {AA} along the pm[2, 1, 0] direction, while simultaneously puckering by about pm0.25 {AA} perpendicular to the a-b plane. The transition from HG to CD occurred with more complex cooperative displacements. In this case, six successive HG layers slide in pairs by 1/3 along [0, 1, 0], [-1, -1, 0] and [1, 0, 0], respectively along with the puckering as above. We have also performed calculations of the phonon spectrum in HG at high pressure, which reveal soft phonon modes that may facilitate the phase transition involving the sliding and puckering of the HG layers. The zero-point vibrational energy and the vibrational entropy are found to have important role in stabilizing HG up to higher pressures (>10 GPa) and temperatures than that estimated (<6 GPa) from previous enthalpy calculations.
rate research
Read More
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. we obtained a total of fourteen nonzero independent elastic constants for the up to tenth-order tensor. We predicted the pressure dependent second-order elastic moduli. This continuum formulation is suitable for incorporation into the finite element method.
The magneto-optical properties of simple hexagonal graphite exhibit rich beating oscillations, which are dominated by the field strength and photon energy. The former has a strong effect on the intensity, the energy range of the beating and the number of groups, and the latter modulates the total group numbers of the oscillation structures. The single-particle and collective excitations are simultaneously presented in the magnetoreflectance spectra and can be precisely distinguished. For the loss function and reflectance, the beating pattern of the first group displays stronger intensities and broader energy range than other groups. Simple hexagonal graphite possesses unique magneto-optical characteristics that can serve to identify other bulk graphites.
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti and Fe are nonmagnetic, whereas the ground state of V, Cr and Mn are magnetic with a spin entirely localized on the magnetic ion. For Co, Ni, and Cu, the ground state is magnetic with the spin distributed over the transition-metal ion and the nearest-neighbor carbon atoms; furthermore a bound state is found in the gap that originates from the hybridization of the 3d-derived level of the dopant and the 2p-derived dangling bonds of the nearest-neighbor carbons. A p{d hybridization model is developed in order to describe the origin of the magnetic interaction. This model predicts high-spin to low-spin transitions for Ni and Cu under compressive strain.
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-bandgap semiconductor. Calculated phonon spectrum displays a rigid-layer shear mode at 274 cm-1 and an Eg mode at 703 cm-1 which are observable by Raman measurements. In addition, single layer h-AlN is an indirect-bandgap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA type stacking is found to be the most favorable one and interlayer interaction is strong. While N-layered h-AlN is an indirect bandgap semiconductor for N=1-10, we predict that thicker structures (N>10) have a direct-bandgap at the Gamma-point. The number-of-layer-dependent bandgap transitions in h-AlN is interesting in that it is significantly different from the indirect-to- direct crossover obtained in the transition metal dichalcogenides.
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction. Below 350K, there is subtle structural phase transition from hexagonal symmetry (space group $P6_3/mmc$) to orthorhombic symmetry (space group $C222_1$) where the hexagonal metric is preserved. The second-order phase transition involves a slight tilting of the corner-sharing Mn$_{2}$O$_{9}$ units composed of 2 face-sharing MnO$_6$ octahedra and the associated displacement of Sr$^{2+}$ cations. The phase transition is described in terms of symmetry-adapted displacement modes of the high symmetry phase. Upon further cooling, long range magnetic order with propagation vector $mathbf{k}=(0,0,0)$ sets in below 300K. The antiferromagnetic structure, analyzed using representation theory, shows a considerably reduced magnetic moment indicating the crucial role played by direct exchange between Mn centers of the Mn$_{2}$O$_{9}$ units.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
