Solving the crystal structures of novel phases with nanoscale dimensions resulting from rapid quenching is difficult due to disorder and competing polymorphic phases. Advances in computer speed and algorithm sophistication have now made it feasible to predict the crystal structure of an unknown phase without any assumptions on the Bravais lattice type, atom basis, or unit cell dimensions, providing a novel approach to aid experiments in exploring complex materials with nanoscale grains. This approach is demonstrated by solving a long-standing puzzle in the complex crystal structures of the orthorhombic, rhombohedral, and hexagonal polymorphs close to the ${\mathrm{Zr}}_2{\mathrm{Co}}_{11}$ intermetallic compound. From our calculations, we identified the hard magnetic phase and the origin of high coercivity in this compound, thus guiding further development of these materials for use as high performance permanent magnets without rare-earth elements.

A spring lattice model with the ability to simulate elastic-plastic-brittle transitions in a disordered medium is presented. The model is based on bilinear constitutive law defined at the spring level and power-law-type disorder introduced in the yield and failure limits of the springs. The key parameters of the proposed model effectively control the disorder distribution, significantly affecting the stress-strain response, the damage accumulation process, and the fracture surfaces. The model demonstrates a plastic strain avalanche behavior for perfectly plastic as well as hardening materials with a power-law distribution, in agreement with the experiments and related models. The strength of the model is in its generality and ability to interpolate between elastic-plastic hardening and elastic-brittle transitions.

We measure the force exerted by microwave radiation on a centimeter-sized parallel-plate metallic resonant unit. By varying the ambient environment, we distinguish carefully between the direct radiation force and the indirect photothermal component. At the microwave resonance, the former is measured quantitatively to be 100 times larger than the conventional radiation force. Furthermore, the enhanced radiation force tends to increase the separation of the plates. Both the direction and the magnitude of the measured force agree well with numerical calculations.

We present an x-ray pair distribution function (XPDF) analysis and extended x-ray absorption fine structure (EXAFS) data for ${\mathrm{ZrW}}_2{\mathrm{O}}_8$ (10–500 K) with a focus on the stiffness of the Zr-O-W linkage. The XPDF is highly sensitive to W-Zr and W-W correlations, but much less so to O-O or W-O correlations. The Zr-W peak in the XPDF data has a weak temperature dependence and, hence, this linkage is relatively stiff and does not permit bending of the Zr-O-W link. We propose that the low energy vibrational modes that lead to negative thermal expansion involve correlated rotations of ${\mathrm{ZrO}}_6$ octahedra that produce large $⟨111⟩$ translations of the ${\mathrm{WO}}_4$ tetrahedra, rather than a transverse motion of O atoms that imply a flexible Zr-O-W linkage.

Controlling bond-selective chemical reactivity is of great importance and has a broad range of applications. Here, we present a molecular dynamics study of bond selective reactivity of methane and its deuterated isotopologues (i.e., $\mathrm{CH}{}_{4-x}\mathrm{D}{}_x$, $x=0$,1,2,3,4) on Ni(111) and Pt(111) from first principles calculations. Our simulations allow for reproducing the full C-H bond selectivity recently achieved experimentally via mode-specific vibrational excitation and explain its origin. Moreover, we also predict the hitherto unexplored influence of the molecular translational energy on such a selectivity as well as the conditions under which the full selectivity can be realized for the a priori less active C-D bond.

We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm’s excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than $7\times {10}^{-4}\mathrm{Ha}/\mathrm{Bohr}$.

We study an asymmetric double InGaAs quantum well using optical two-dimensional coherent spectroscopy. The collection of zero-quantum, one-quantum, and two-quantum two-dimensional spectra provides a unique and comprehensive picture of the double well coherent optical response. Coherent and incoherent contributions to the coupling between the two quantum well excitons are clearly separated. An excellent agreement with density matrix calculations reveals that coherent interwell coupling originates from many-body interactions.

We report on the spin properties of bright polariton solitons supported by an external pump to compensate losses. We observe robust circularly polarized solitons when a circularly polarized pump is applied, a result attributed to phase synchronization between nondegenerate TE and TM polarized polariton modes at high momenta. For the case of a linearly polarized pump, either ${\sigma }^{+}$ or ${\sigma }^{-}$ circularly polarized bright solitons can be switched on in a controlled way by a ${\sigma }^{+}$ or ${\sigma }^{-}$ writing beam, respectively. This feature arises directly from the widely differing interaction strengths between co- and cross-circularly polarized polaritons. In the case of orthogonally linearly polarized pump and writing beams, the soliton emission on average is found to be unpolarized, suggesting strong spatial evolution of the soliton polarization. The observed results are in agreement with theory, which predicts stable circularly polarized solitons and unstable linearly polarized solitons.

We analyze the phase diagram of the zeroth Landau level of bilayer graphene, taking into account the realistic effects of screening of the Coulomb interaction and strong mixing between two degenerate sublevels. We identify robust quantum Hall states at filling factors $\nu =-1$, $-\frac{4}{3}$, $-\frac{5}{3}$, $-\frac{8}{5}$, $-\frac{1}{2}$ and discuss the nature of their ground states, collective excitations, and relation to the more familiar states in GaAs using a tractable model. In particular, we present evidence that the $\nu =-\frac{1}{2}$ state is non-Abelian and described by either the Moore-Read wave function or its particle-hole conjugate, while ruling out other candidates such as the 331 state.

The nematic susceptibility, ${\chi }_{\phi }$, of hole-doped ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{Fe}}_2{\mathrm{As}}_2$ and electron-doped $\mathrm{Ba}{({\mathrm{Fe}}_{1-x}{\mathrm{Co}}_x)}_2{\mathrm{As}}_2$ iron-based superconductors is obtained from measurements of the elastic shear modulus using a three-point bending setup in a capacitance dilatometer. Nematic fluctuations, although weakened by doping, extend over the whole superconducting dome in both systems, suggesting their close tie to superconductivity. Evidence for quantum critical behavior of ${\chi }_{\phi }$ is, surprisingly, only found for $\mathrm{Ba}{({\mathrm{Fe}}_{1-x}{\mathrm{Co}}_x)}_2{\mathrm{As}}_2$ and not for ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{Fe}}_2{\mathrm{As}}_2$—the system with the higher maximal $T_c$ value.

In a superconductor, absorption of photons with an energy below the superconducting gap leads to redistribution of quasiparticles over energy and thus induces a strong nonequilibrium quasiparticle energy distribution. We have measured the electrodynamic response, quality factor, and resonant frequency of a superconducting aluminium microwave resonator as a function of microwave power and temperature. Below 200 mK, both the quality factor and resonant frequency decrease with increasing microwave power, consistent with the creation of excess quasiparticles due to microwave absorption. Counterintuitively, above 200 mK, the quality factor and resonant frequency increase with increasing power. We demonstrate that the effect can only be understood by a nonthermal quasiparticle distribution.

BiTeI is a giant Rashba spin splitting system, in which a noncentrosymmetric topological phase has recently been suggested to appear under high pressure. We investigated the optical properties of this compound, reflectivity and transmission, under pressures up to 15 GPa. The gap feature in the optical conductivity vanishes above $p\sim 9\mathrm{GPa}$ and does not reappear up to at least 15 GPa. The plasma edge, associated with intrinsically doped charge carriers, is smeared out through a phase transition at 9 GPa. Using high-pressure Raman spectroscopy, we follow the vibrational modes of BiTeI, providing additional clear evidence that the transition at 9 GPa involves a change of crystal structure. This change of crystal structure possibly inhibits the high-pressure topological phase from occurring.

The electroluminescence of a polythiophene wire suspended between a metallic surface and the tip of a scanning tunneling microscope is reported. Under positive sample voltage, the spectral and voltage dependencies of the emitted light are consistent with the fluorescence of the wire junction mediated by localized plasmons. This emission is strongly attenuated for the opposite polarity. Both emission mechanism and polarity dependence are similar to what occurs in organic light emitting diodes (OLED) but at the level of a single molecular wire.

The nucleation kinetics of the rotator phase in hard cuboctahedra, truncated octahedra, and rhombic dodecahedra is simulated via a combination of forward flux sampling and umbrella sampling. For comparable degrees of supersaturation, the polyhedra are found to have significantly lower free-energy barriers and faster nucleation rates than hard spheres. This difference primarily stems from localized orientational ordering, which steers polyhedral particles to pack more efficiently. Orientational order hence fosters here the growth of orientationally disordered nuclei.

Correlations in Bell and noncontextuality inequalities can be expressed as a positive linear combination of probabilities of events. Exclusive events can be represented as adjacent vertices of a graph, so correlations can be associated to a subgraph. We show that the maximum value of the correlations for classical, quantum, and more general theories is the independence number, the Lovász number, and the fractional packing number of this subgraph, respectively. We also show that, for any graph, there is always a correlation experiment such that the set of quantum probabilities is exactly the Grötschel-Lovász-Schrijver theta body. This identifies these combinatorial notions as fundamental physical objects and provides a method for singling out experiments with quantum correlations on demand.

The Gross-Pitaevskii equation—which describes interacting bosons in the mean-field approximation—possesses solitonic solutions in dimension one. For repulsively interacting particles, the stationary soliton is dark, i.e., is represented by a local density minimum. Many-body effects may lead to filling of the dark soliton. Using quasiexact many-body simulations, we show that, in single realizations, the soliton appears totally dark although the single particle density tends to be uniform.

We study the thermodynamics of Bose-Einstein condensation in a weakly interacting quasihomogeneous atomic gas, prepared in an optical-box trap. We characterize the critical point for condensation and observe saturation of the thermal component in a partially condensed cloud, in agreement with Einstein’s textbook picture of a purely statistical phase transition. Finally, we observe the quantum Joule-Thomson effect, namely isoenthalpic cooling of an (essentially) ideal gas. In our experiments this cooling occurs spontaneously, due to energy-independent collisions with the background gas in the vacuum chamber. We extract a Joule-Thomson coefficient ${\mu }_{\mathrm{JT}}>10^9\mathrm{K}/\mathrm{bar}$, about 10 orders of magnitude larger than observed in classical gases.

A universal inequality that bounds the angular momentum of a body by the square of its size is presented and heuristic physical arguments are given to support it. We prove a version of this inequality, as consequence of the Einstein equations, for the case of rotating axially symmetric, constant density, bodies. Finally, the physical relevance of this result is discussed.

We report on the first three-dimensional numerical simulations of first-order phase transitions in the early Universe to include the cosmic fluid as well as the scalar field order parameter. We calculate the gravitational wave (GW) spectrum resulting from the nucleation, expansion, and collision of bubbles of the low-temperature phase, for phase transition strengths and bubble wall velocities covering many cases of interest. We find that the compression waves in the fluid continue to be a source of GWs long after the bubbles have merged, a new effect not taken properly into account in previous modeling of the GW source. For a wide range of models, the main source of the GWs produced by a phase transition is, therefore, the sound the bubbles make.

SuperCDMS is an experiment designed to directly detect weakly interacting massive particles (WIMPs), a favored candidate for dark matter ubiquitous in the Universe. In this Letter, we present WIMP-search results using a calorimetric technique we call CDMSlite, which relies on voltage-assisted Luke-Neganov amplification of the ionization energy deposited by particle interactions. The data were collected with a single 0.6 kg germanium detector running for ten live days at the Soudan Underground Laboratory. A low energy threshold of $170{\mathrm{eV}}_{\mathrm{ee}}$ (electron equivalent) was obtained, which allows us to constrain new WIMP-nucleon spin-independent parameter space for WIMP masses below $6\mathrm{GeV}/c^2$.