Extended law of corresponding states: square-well oblates

The vapour-liquid coexistence collapse in the reduced temperature, Tr=T/Tc, reduced density, ρr= ρ/ρc, plane is known as a principle of corresponding states, and Noro and Frenkel have extended it for pair potentials of variable range. Here, we provide a theoretical basis supporting this extension and show that it can also be applied to short-range pair potentials where both repulsive and attractive parts can be anisotropic. We observe that the binodals of oblate hard ellipsoids for a given aspect ratio (κ=1/3) with varying short-range square-well interactions collapse into a single master curve in the Δ B*2--ρr plane, where Δ B*2= (B2(T)-B*2(Tc))/v0, B2 is the second virial coefficient, and v0 is the volume of the hard body. This finding is confirmed by both REMC simulation and second virial perturbation theory for varying square-well shells, mimicking uniform, equator, and pole attractions. Our simulation results reveal that the extended law of corresponding states is not related to the local structure of the fluid.

Simulation-Based Defect Engineering in “α-Spodumene”

Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs). The defect chemistry and dopant properties of this material are studied using a well-established atomistic simulation technique based on classical pair-potentials. The most favorable intrinsic defect process is the Al-Si anti-site defect cluster (1.08 eV/defect). The second most favorable defect process is the Li-Al anti-site defect cluster (1.17 eV/defect). The Li-Frenkel is higher in energy by 0.33 eV than the Al-Si anti-site defect cluster. This process would ensure the formation of Li vacancies required for the Li diffusion via the vacancy-assisted mechanism. The Li-ion diffusion in this material is slow, with an activation energy of 2.62 eV. The most promising isovalent dopants on the Li, Al, and Si sites are found to be Na, Ga, and Ge, respectively. The formation of both Li interstitials and oxygen vacancies can be facilitated by doping of Ga on the Si site. The incorporation of lithium is studied using density functional theory simulations and the electronic structures of resultant complexes are discussed.

Realization of macroscopic ratchet effect based on nonperiodic and uneven potentials

Ratchet devices allow turning an ac input signal into a dc output signal. A ratchet device is set by moving particles driven by zero averages forces on asymmetric potentials. Hybrid nanostructures combining artificially fabricated spin ice nanomagnet arrays with superconducting films have been identified as a good choice to develop ratchet nanodevices. In the current device, the asymmetric potentials are provided by charged Néel walls located in the vertices of spin ice magnetic honeycomb array, whereas the role of moving particles is played by superconducting vortices. We have experimentally obtained ratchet effect for different spin ice I configurations and for vortex lattice moving parallel or perpendicular to magnetic easy axes. Remarkably, the ratchet magnitudes are similar in all the experimental runs; i. e. different spin ice I configurations and in both relevant directions of the vortex lattice motion. We have simulated the interplay between vortex motion directions and a single asymmetric potential. It turns out vortices interact with uneven asymmetric potentials, since they move with trajectories crossing charged Néel walls with different orientations. Moreover, we have found out the asymmetric pair potentials which generate the local ratchet effect. In this rocking ratchet the particles (vortices) on the move are interacting each other (vortex lattice); therefore, the ratchet local effect turns into a global macroscopic effect. In summary, this ratchet device benefits from interacting particles moving in robust and topological protected type I spin ice landscapes.

Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models

Recently, for calculating the effective pair interactions in liquid transition metals, we have developed an approach which includes the Wills-Harrison and Bretonnet-Silbert models as limit cases. Here, we apply this approach to noble liquid metals. The dependencies of pair potentials and corresponding MD-simulated pair correlation functions in pure liquid Cu, Ag and Au on the portion of the non-diagonal (with respect to the magnet quantum number) d-d-electron couplings in the metal under consideration are studied. The model provides a good agreement with experimental and ab initio data for pair correlation functions, structure factors and velocity autocorrelation functions.

Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

The rigid constraints of chemistry—dictated by quantum mechanics and the discrete nature of the atom—limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like.