First-principles study on the phase transitions,crystal stabilities and thermodynamic properties of TiN under high pressure

The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the $P{6}_3/mmc$, and the B2 phases. A new phase of anti-TiP structure with the space group $P{6}_3/mmc$ has been predicted. The calculated phase transition from the B1 to the $P{6}_3/mmc$ occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.     

Nano-graphene monolayer with higher-order exchange couplings: Monte Carlo study

We have used the Monte Carlo simulation to study the phase diagrams and the magnetic properties of a single nano-graphene layer with next-nearest neighbors coupling $J_2$ and four-spin interaction $J_4$. Interesting behaviors have been found. In particular, the nanographene can present tricritical and triple points for appropriate system parameters.     

The privileged spectrum of cnoidal ion holes and its extension by imperfect ion trapping

The fundamental properties of nonlinear ion hole modes propagating in current-driven collisionless plasmas are derived. Making use of Schamel's alternative method their spatial structure $?(x)$ and phase velocities $u_0$ are analyzed and found to depend crucially on the used trapped ion distribution $f_{it}$. A regular $f_{it}$ represents a continuous spectrum, which is called privileged or perfect since it yields a definite $u_0$ and appears most realistic. A singular $f_{it}$, on the other hand, involving jumps and moderate slope singularities at the separatrix, does reveal further classes of hole equilibria at the cost, however, of a well-defined $u_0$. This explains why Bernstein, Greene, Kruskal (BGK)-solutions of the Vlasov–Poisson system, exhibiting a strong slope singularity of their derived trapped particle distribution, can principally not provide definite $u_{0}s$. The nonlinear dispersion relation (or $u_0$) of privileged ion holes, on the other hand, is equivalent with that of cnoidal electron holes, i.e. in addition to the ordinary ion acoustic branch there exists a correspondence to the “Langmuir” branch and to the multiple “slow electron acoustic” branches, reflecting different trapping scenarios.     

Traffic flow behavior at un-signalized intersection with crossings pedestrians

Mixed traffic flux composed of crossing pedestrians and vehicles extensively exists in cities. To study the characteristics of the interference traffic flux, we develop a pedestrian-vehicle cellular automata model to present the interaction behaviors on a simple cross road. By realizing the fundamental parameters (i.e. injecting rates ${\alpha }_1$, ${\alpha }_2$, the extracting rate β and the pedestrian arrival rate ${\alpha }_P$), simulations are carried out. The vehicular traffic flux is calculated in terms of rates. The effect of the crosswalk can be regarded as a dynamic impurity. The system phase diagrams in the $({\alpha }_1,{\alpha }_P)$ plane are built. It is found that the phase diagrams consist essentially of four phases namely Free Flow, Congested, Maximal Current and Gridlock. The value of the Maximal current phase depends on the extracting rate β, while the Gridlock phase is achieved only when the pedestrians generating rate is higher than a critical value. Furthermore, the effect of vehicles changing lane ($P_{\mathrm{ch}1},P_{\mathrm{ch}2}$) and the location of the crosswalk $X_P$ on the dynamic characteristics of vehicles flow are investigated. It is found that traffic situation in the system is slightly enhanced if the location of the crosswalks $X_P$ is far from the intersection. However, when $P_{\mathrm{ch}1}$, $P_{\mathrm{ch}2}$ increase, the traffic becomes congested and the Gridlock phase enlarges.     

Fast intrinsic emission in Cs2CdI4 single crystal

The spectral-luminescent studies of the ${\mathrm{Cs}}_2{\mathrm{CdI}}_4$ single crystals are reported. The fast luminescence in the 3.6–2.0 eV energy range with decay time $\tau =4.6\mathrm{ns}$ was revealed in the crystal under high-energy excitation $(E_{\mathrm{exc}}>8\mathrm{eV})$ at 9 K. This luminescence is supposed to be caused by the hole transitions between subbands of the split valence band. The energy-band picture for ${\mathrm{Cs}}_2{\mathrm{CdI}}_4$ crystals was calculated as a proof of the luminescence model.     

Leibniz algebras associated with representations of filiform Lie algebras

In this paper we investigate Leibniz algebras whose quotient Lie algebra is a naturally graded filiform Lie algebra $n_{n,1}$. We introduce a Fock module for the algebra $n_{n,1}$ and provide classification of Leibniz algebras $L$ whose corresponding Lie algebra $L/I$ is the algebra $n_{n,1}$ with condition that the ideal $I$ is a Fock $n_{n,1}$-module, where $I$ is the ideal generated by squares of elements from $L$.We also consider Leibniz algebras with corresponding Lie algebra $n_{n,1}$ and such that the action $I\times n_{n,1}\to I$ gives rise to a minimal faithful representation of $n_{n,1}$. The classification up to isomorphism of such Leibniz algebras is given for the case of $n=4$.     

Luminescent properties of Yb-doped LaSc3(BO3)4 under VUV excitation

Ytterbium doped borate crystals are promising laser media, e.g. in ${\mathrm{LaSc}}_3({\mathrm{BO}}_3{)}_4$ (LSB) matrices large distance between ytterbium ions results in reduced concentration quenching of the ytterbium f–f luminescence [Petermann, K., Fagundes-Peters, D., Johansen, O., Mond, M., Peters, V., Romero, J.J., Kutovoi, S., Speiser, J., Giesen, A., 2005. Highly Yb-doped oxides for thin-disc lasers. J. Crystal Growth 275, 135-140]. ${\mathrm{Yb}}^{3+}$ ions in complex oxides in addition to the 4f $\to$ 4f transitions often manifest fast charge transfer luminescence (CTL) in the UV-visible range. In some borates it was not observed at all, like in orthoborates of Sc, Y and La [Van Pieterson, L., Heeroma, M., de Heer, E., Meijerink, A., 2000. Charge transfer luminescence of ${\mathrm{Yb}}^{3+}$. J. Lumin. 91, 177–193]; in haloborates ${\mathrm{Sr}}_2{\mathrm{B}}_5{\mathrm{O}}_9\mathrm{X}$, where X = Cl, Br, the UV/visible luminescence was attributed to ytterbium CTL though it looked substantially different from other matrices [Dotsenko, V.P., Berezovskaya, I.V., Pyrogenko, P.V., Efryushina, N.P., Rodniy, P.A., Eijk van, C.W.E., Sidorenko, A.V., 2002. Valence states and luminescence properties of ytterbium ions in strontium haloborates. J. Solid State Chem. 166, 271–276]; while in oxyborate ${\mathrm{Li}}_2{\mathrm{Lu}}_5{\mathrm{O}}_4({\mathrm{BO}}_3{)}_3$ “classical” CTL was observed [Jubera, V., Garcia, A., Chaminade, J.P., Guillen, F., Sablayrolles, Jean, Fouassier, C., 2007. ${\mathrm{Yb}}^{3+}$ and ${\mathrm{Yb}}^{3+}\text{-}{\mathrm{Eu}}^{3+}$ luminescent properties of the ${\mathrm{Li}}_2{\mathrm{Lu}}_5{\mathrm{O}}_4({\mathrm{BO}}_3{)}_3$ phase. J. Lumin. 124(1), 10–14]. In this work the luminescence properties of another borate, namely LSB doped by Yb are presented.