Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric Alloys

The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and substrate orientation. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. Simulations were carried out on Ba(Mg_{1/3}Nb_{2/3})O_3 (BMN) type materials. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg_{1/3}Nb_{2/3})O_3 + xBaZrO_3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. At higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms.Comment: 13 pages, 16 postscript figures, submitted to Physics Review B Journa

High-field magnetization and magnetic phase diagram of alpha-Cu2V2O7

High-field magnetization of the spin-1/2 antiferromagnet alpha-Cu2V2O7 was measured in pulsed magnetic fields of up to 56 T in order to study its magnetic phase diagram. When the field was applied along the easy axis (the a axis), two distinct transitions were observed at H-c1 = 6.5 T and H-c2 = 18.0 T. The former is a spin-flop transition typical for a collinear antiferromagnet and the latter is believed to be a spin-flip transition of canted moments. The canted moments, which are induced by the Dzyaloshinskii-Moriya interactions, anti-align for H-c1 \u3c H \u3c H-c2 due to the anisotropic exchange interaction that favors the antiferromagnetic arrangement along the a axis. Above H-c2, the Zeeman energy of the applied field overcomes the antiferromagnetic anisotropic interaction and the canted moments are aligned along the field direction. Density functional theory was employed to compute the exchange interactions, which were used as inputs for quantum Monte Carlo calculations and then further refined by fitting to the magnetic susceptibility data. Contrary to our previous report in Phys. Rev. B 92, 024423 (2015), the dominant exchange interaction is between the third nearest-neighbor spins, which form zigzag spin chains that are coupled with one another through an intertwining network of the nonnegligible nearest and second nearest-neighbor interactions. In addition, elastic neutron scattering under the applied magnetic fields of up to 10 T reveals the incommensurate helical spin structure in the spin-flop state

Energetic Particle Transport in Compact Quasi-axisymmetric Stellarators

Hamiltonian coordinate, guiding-center code calculations of the confinement of suprathermal ions in quasi-axisymmetric stellarator (QAS) designs have been carried out to evaluate the attractiveness of compact configurations which are optimized for ballooning stability. A new stellarator particle-following code is used to predict ion loss rates and particle confinement for thermal and neutral beam ions in a small experiment with R = 145 cm, B = 1-2 T and for alpha particles in a reactor-size device. In contrast to tokamaks, it is found that high edge poloidal flux has limited value in improving ion confinement in QAS, since collisional pitch-angle scattering drives ions into ripple wells and stochastic field regions, where they are quickly lost. The necessity for reduced stellarator ripple fields is emphasized. The high neutral beam ion loss predicted for these configurations suggests that more interesting physics could be explored with an experiment of less constrained size and magnetic field geometry