相关论文: Structural transitions of calcium carbonate by mol…
Microbially Induced Carbonate Precipitation (MICP) shows promise for enhancing soil strength, but environmental factors significantly affect its mechanisms. The feasibility of MICP in challenging conditions, such as the soil around piles in…
We report the continuous variation of the spin moment of cobalt in LaCoO3 across its temperature and pressure-induced spin transitions evidenced with K\beta emission spectra. The first thermal transition is best described by a transition to…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
We report our Raman studies of a new lead-free relaxor ferroelectrics, Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCTZO). The Raman modes of BCTZO are compared with those of BaTi0.8Zr0.2O3 (BTZO), and BaTiO3 (BTO). Also, they are compared with the…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…
The transition--metal oxide CaCu$_3$Ru$_4$O$_{12}$ with perovskite--type structure shows characteristic properties of an intermediate--valence system. The temperature--dependent susceptibility exhibits a broad maximum around $150 - 160$ K.…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We give a general introduction to quantum phase transitions in strongly-correlated electron systems. These transitions which occur at zero temperature when a non-thermal parameter $g$ like pressure, chemical composition or magnetic field is…
We present Raman scattering studies of the structural and magnetic phases that accompany temperature- and field-dependent melting of charge- and orbital-order (COO) in La0.5Ca0.5MnO3 and La0.25Pr0.375Ca0.375MnO3. Our results show that…
Several calorimetric measurements have shown that 1-ethyl-3-methylimidazolium dicyanamide, [C2C1im][N(CN)2], is a glass-forming liquid, even though it is a low-viscous liquid at room temperature. Here we found slow crystallization during…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
We present a comprehensive study of electron collisions with calcium atoms by using the convergent \emph{B}-spline \emph{R}-matrix method. Elastic, excitation, and ionization cross sections were obtained for all transitions between the…
Crystals of repulsively interacting ions in planar traps form hexagonal lattices, which undergo a buckling instability towards a multi-layer structure as the transverse trap frequency is reduced. Numerical and experimental results indicate…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
Magnetic phase transitions often occur spontaneously at specific critical temperatures. The presence of more than one critical temperature (Tc) has been observed in several compounds where the coexistence of competing magnetic orders…
Driven non-equilibrium structural phase transformation has been probed using time varying resistance fluctuations or noise. We demonstrate that the non-Gaussian component (NGC) of noise obtained by evaluating the higher order statistics of…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…