Entire Phase Space Research Articles

Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations

We conducted ab initio molecular dynamics simulations to systematically examine the composition-dependent thermodynamic properties and atomic-scale interactions in liquid Ti–Al–Ni alloys throughout the entire ternary phase space at 2033 K. The calculated enthalpies of mixing demonstrated exothermic tendencies, with a distinct minimum in the composition of Ti0.0Al0.50Ni0.50, indicating significant Al–Ni attractive interactions. Incorporating ternary interaction parameters into the Redlich-Kister-Muggianu equation enabled accurate modeling of the complex variations in mixing enthalpy. Analysis of partial pair correlation functions and structure factors revealed chemical and topological short-range ordering (SRO), as well as medium-range ordering, within the liquid alloy. Quantifying deviations from ideal configurational entropy clarifies the coupling between chemical SRO and topological SRO, significantly impacting the overall Gibbs energy of mixing. This comprehensive atomistic study provides insights into the thermodynamics of Ti–Al–Ni alloys, paving the way for tailoring their properties for high-performance applications.

GX: a GPU-native gyrokinetic turbulence code for tokamak and stellarator design

GX is a code designed to solve the nonlinear gyrokinetic system for low-frequency turbulence in magnetized plasmas, particularly tokamaks and stellarators. In GX, our primary motivation and target is a fast gyrokinetic solver that can be used for fusion reactor design and optimization along with wide-ranging physics exploration. This has led to several code and algorithm design decisions, specifically chosen to prioritize time to solution. First, we have used a discretization algorithm that is pseudospectral in the entire phase space, including a Laguerre–Hermite pseudospectral formulation of velocity space, which allows for smooth interpolation between coarse gyrofluid-like resolutions and finer conventional gyrokinetic resolutions and efficient evaluation of a model collision operator. Additionally, we have built GX to natively target graphics processors (GPUs), which are among the fastest computational platforms available today. Finally, we have taken advantage of the reactor-relevant limit of small $\rho _*$ by using the radially local flux-tube approach. In this paper we present details about the gyrokinetic system and the numerical algorithms used in GX to solve the system. We then present several numerical benchmarks against established gyrokinetic codes in both tokamak and stellarator magnetic geometries to verify that GX correctly simulates gyrokinetic turbulence in the small $\rho _*$ limit. Moreover, we show that the convergence properties of the Laguerre–Hermite spectral velocity formulation are quite favourable for nonlinear problems of interest. Coupled with GPU acceleration, which we also investigate with scaling studies, this enables GX to be able to produce useful turbulence simulations in minutes on one (or a few) GPUs and higher fidelity results in a few hours using several GPUs. GX is open-source software that is ready for fusion reactor design studies.

Navigating the phase diagram of quantum many-body systems in phase space.

We demonstrate the unique capabilities of the Wigner function, particularly in its positive and negative parts, for exploring the phase diagram of the spin -(1/2-1/2) and spin-(1/2-1) Ising-Heisenberg chains. We highlight the advantages and limitations of the phase-space approach in comparison with the entanglement concurrence in detecting phase boundaries. We establish that the equal angle slice approximation in the phase space is an effective method for capturing the essential features of the phase diagram but falls short in accurately assessing the negativity of the Wigner function for the homogeneous spin-(1/2-1/2) Ising-Heisenberg chain. In contrast, we find for the inhomogeneous spin-(1/2-1) chain that an integral over the entire phase space is necessary to accurately capture the phase diagram of the system. This distinction underscores the sensitivity of phase-space methods to the homogeneity of the quantum system under consideration.

Experimental investigation of walking drops: Wave field and interaction with slit structures.

While bouncing walking silicone oil droplets (walkers) do show many quantumlike phenomena, the original, most intriguing, double-slit experiment with walkers has been shown to be an overinterpretation of data. Several experiments and numerical simulations have proven that for at least some parameter region there is no randomness. Still, true randomness was claimed to be observed in an experiment on chaotically bouncing walkers. Also, most of the available phase space has not been investigated. The main goal of this paper is therefore to look for true interference and chaos in the entire phase space. Recently, we made an extensive investigation of drops interacting with slits, but still in a limited range. However, the outcome was always deterministic and only incidentally mimicked the statistics of the corresponding quantum case. We also showed that the extra interference, already seen by others, in the double-slit case was caused by reflection of waves from the outlet of the unused slit after passage and thus was not a true double-slit effect. A new theoretical treatment of bouncing drop dynamics has since given analytic relations for the associated wave field, leading to a proposal for criteria for the possible occurrence of true interference in the double-slit experiment. Satisfying these criteria, requires working close to the onset of the Faraday instability, with two spatial conditions favoring slow walkers, and a temporal condition favoring fast walkers. The regions of high velocity, where the walkers bounce periodically, and of very low velocity, with chaotically bouncing walkers, have not been comprehensively investigated so far. We have therefore looked at these regions, probing the limits for interaction with slits. Furthermore, noting that a short transit time is essential to fulfill the criteria, experiments were done using double-slit barriers only 0.5 and 2mm broad. Nowhere was true interference or a chaotic response found. As the theory has implications for many of the observed quantumlike phenomena involving walkers as, e.g., tunneling and interaction between drops, we have measured the spatial and temporal decay of the wave field. A comparison with the theory shows very good agreement but leads to a reformulation of the above-mentioned criteria.

Observation of a single protein by ultrafast X-ray diffraction

The idea of using ultrashort X-ray pulses to obtain images of single proteins frozen in time has fascinated and inspired many. It was one of the arguments for building X-ray free-electron lasers. According to theory, the extremely intense pulses provide sufficient signal to dispense with using crystals as an amplifier, and the ultrashort pulse duration permits capturing the diffraction data before the sample inevitably explodes. This was first demonstrated on biological samples a decade ago on the giant mimivirus. Since then, a large collaboration has been pushing the limit of the smallest sample that can be imaged. The ability to capture snapshots on the timescale of atomic vibrations, while keeping the sample at room temperature, may allow probing the entire conformational phase space of macromolecules. Here we show the first observation of an X-ray diffraction pattern from a single protein, that of Escherichia coli GroEL which at 14 nm in diameter is the smallest biological sample ever imaged by X-rays, and demonstrate that the concept of diffraction before destruction extends to single proteins. From the pattern, it is possible to determine the approximate orientation of the protein. Our experiment demonstrates the feasibility of ultrafast imaging of single proteins, opening the way to single-molecule time-resolved studies on the femtosecond timescale.

Dispersive analysis of B → K(*) and Bs→ ϕ form factors

We propose a stronger formulation of the dispersive (or unitarity) bounds à la Boyd-Grinstein-Lebed (BGL), which are commonly applied in analyses of the hadronic form factors for B decays. In our approach, the existing bounds are split into several new bounds, thereby disentangling form factors that are jointly bounded in the common approach. This leads to stronger constraints for these objects, to a significant simplification of our numerical analysis, and to the removal of spurious correlations among the form factors. We apply these novel bounds to B¯→K¯∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\overline{B}\ o {\\overline{K}}^{\\left(\\ast \\right)} $$\\end{document} and B¯s→ϕ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {\\overline{B}}_s\ o \\phi $$\\end{document} form factors by fitting them to purely theoretical constraints. Using a suitable parametrization, we take into account the form factors’ below-threshold branch cuts arising from on-shell B¯sπ0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {\\overline{B}}_s{\\pi}^0 $$\\end{document} and B¯sπ0π0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {\\overline{B}}_s{\\pi}^0{\\pi}^0 $$\\end{document} states, which so-far have been ignored in the literature. In this way, we eliminate a source of hard-to-quantify systematic uncertainties. We provide machine readable files to obtain the full set of the B¯→K¯∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\overline{B}\ o {\\overline{K}}^{\\left(\\ast \\right)} $$\\end{document} and B¯s→ϕ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {\\overline{B}}_s\ o \\phi $$\\end{document} form factors in and beyond the entire semileptonic phase space.

Rate-induced tipping in complex high-dimensional ecological networks.

In an ecosystem, environmental changes as a result of natural and human processes can cause some key parameters of the system to change with time. Depending on how fast such a parameter changes, a tipping point can occur. Existing works on rate-induced tipping, or R-tipping, offered a theoretical way to study this phenomenon but from a local dynamical point of view, revealing, e.g., the existence of a critical rate for some specific initial condition above which a tipping point will occur. As ecosystems are subject to constant disturbances and can drift away from their equilibrium point, it is necessary to study R-tipping from a global perspective in terms of the initial conditions in the entire relevant phase space region. In particular, we introduce the notion of the probability of R-tipping defined for initial conditions taken from the whole relevant phase space. Using a number of real-world, complex mutualistic networks as a paradigm, we find a scaling law between this probability and the rate of parameter change and provide a geometric theory to explain the law. The real-world implication is that even a slow parameter change can lead to a system collapse with catastrophic consequences. In fact, to mitigate the environmental changes by merely slowing down the parameter drift may not always be effective: Only when the rate of parameter change is reduced to practically zero would the tipping be avoided. Our global dynamics approach offers a more complete and physically meaningful way to understand the important phenomenon of R-tipping.

Computational screening of 2D anode materials with robust thermal and electrical properties for lithium-ion batteries

Two-dimensional materials AB2-type and AB-type materials not only have robust electrical properties, but also have robust thermal stability, which can reduce the risk of thermal runaway of the battery. While experimental and theoretical calculations to explore the entire phase space are both very time-consuming, using machine learning combining with first principle calculations, a new material TiF that has high electronic conductivity (bandgap = 0 eV), low energy barrier (0.28 eV), high capacity (400.82 mA h/g), high thermal stability and moderate open circuit voltage (2.21 V) is screened out from 1913 materials. TiF possesses great electronic properties to be used as anode materials and its stability at high temperatures offers the feasibility of reducing the risk of thermal runaway. Besides TiF, the other 12 2D materials obtained from the screening have been used in experiments as electrodes. In addition, the screening method combining first principle calculations with new Positive and Negative Semi-supervised (PNS) machine learning model can greatly reduce the screening time and under limited samples, classification performance increases on iteration, which benefits us to complete the phase space exploration of two-dimensional AB2-type and AB-type materials.

Symmetries of κ-Minkowski space-time: a possibility of exotic momentum space geometry?

The quest for a quantum gravity phenomenology has inspired a quantum notion of space-time, which motivates us to study the fate of the relativistic symmetries of a particular model of quantum space-time, as well as its intimate connection with the plausible emergent curved “physical momentum space”. We here focus on the problem of Poincare symmetry of κ-Minkowski type non-commutative (quantum) space-time, where the Poincare algebra, on its own, remains undeformed, but in order to preserve the structure of the space-time non-commutative (NC) algebra, the actions of the algebra generators on the operator-valued space-time manifold must be enveloping algebra valued that lives in entire phase space i.e. the cotangent bundle on the space-time manifold (at classical level). Further, we constructed a model for a spin-less relativistic massive particle enjoying the deformed Poincare symmetry, using the first order form of geometric Lagrangian, that satisfies a new deformed dispersion relation and explored a feasible regime of a future Quantum Gravity theory in which the momentum space becomes curved. In this scenario there is only a mass scale (Planck mass mp), but no length scale. Finally, we relate the deformed mass shell to the geodesic distance in this curved momentum space, where the mass of the particle gets renormalized as a result of noncommutativity. We show, that under some circumstances, the Planck mass provides an upper bound for the observed renormalized mass.

On the well-posed variational principle in degenerate point particle systems using embeddings of the symplectic manifold

Abstract A methodology on making the variational principle well-posed in degenerate systems is constructed. In the systems including higher-order time derivative terms being compatible with Newtonian dynamics, we show that a set of position variables of a coordinate system of a given system has to be fixed on the boundaries and that such systems are always Ostrogradski stable. For these systems, Frobenius integrability conditions are derived in explicit form. Relationships between integral constants indicated from the conditions and boundary conditions in a given coordinate system are also investigated by introducing three fundamental correspondences between Lagrange and Hamilton formulation. Based on these ingredients, we formulate problems that have to be resolved to realize the well-posedness in the degenerate systems. To resolve the problems, we compose a set of embeddings that extract a subspace holding the symplectic structure of the entire phase space in which the variational principle should be well-posed. Using these embeddings, we establish a methodology to set appropriate boundary conditions that the well-posed variational principle demands. Finally, we apply the methodology to examples and summarize this work as a three-step procedure such that one can use just by following it.

Machine learning amplitudes for faster event generation

We propose to replace the exact amplitudes used in Monte Carlo event generators for trained machine learning regressors, with the aim of speeding up the evaluation of slow amplitudes. As a proof of concept, we study the process $gg\ensuremath{\rightarrow}ZZ$, whose leading-order amplitude is loop induced. We show that gradient boosting machines like xgboost can predict the fully differential distributions with errors below 0.1%, and with prediction times $\mathcal{O}({10}^{3})$ faster than the evaluation of the exact function. This is achieved with training times $\ensuremath{\sim}\text{ }23\text{ }\text{ }\mathrm{minutes}$ and regressors of size $\ensuremath{\lesssim}\text{ }22\text{ }\text{ }\mathrm{Mb}$. We also find that xgboost performs well over the entire phase space, while interpolation gives much larger errors in regions where the function is peaked. These results suggest a possible new avenue to speed up Monte Carlo event generators.

A revisit of the vapor–liquid interface of the Lennard-Jones fluid

In this work a mean-field crossover generated by the Maxwell construction is defined as the dividing interface for the vapor–liquid interface area. An accurate and physically preferable density-profile equation is used to correlate the local density and to predict various interfacial properties. By using the density gradient theory and a mean-field equation of state for the Lennard-Jones fluid, we are able to extensively explore the interface system in terms of the Gibbs free energy, the Helmholtz free energy and heat capacity. The peak of the intrinsic free energy at the interface reveals the most unstable state and suggests that the interface area is thus divided into vapor- enriched and liquid- enriched sub-regions. The local maxima of the intrinsic isobaric heat capacity echo such a dividing, which is in accordance with the Widom line in the supercritical region. Consequently the mean-field dividing interface is the natural extension of the Widom line into the coexistence region. Hence the entire phase space is coherently divided into liquid-like and gas-like regions in all three (temperature–pressure-volume) planes. Finally, the modeling of adsorption on the interface is briefly discussed.

Lipschitz continuity under toric equivalence for asynchronous Boolean networks.

Mathematical models rooted in network representations are becoming increasingly more common for capturing a broad range of phenomena. Boolean networks (BNs) represent a mathematical abstraction suited for establishing general theory applicable to such systems. A key thread in BN research is developing theory that connects the structure of the network and the local rules to phase space properties or so-called structure-to-function theory. While most theory for BNs has been developed for the synchronous case, the focus of this work is on asynchronously updated BNs (ABNs) which are natural to consider from the point of view of applications to real systems where perfect synchrony is uncommon. A central question in this regard is sensitivity of dynamics of ABNs with respect to perturbations to the asynchronous update scheme. Macauley & Mortveit [Nonlinearity 22, 421-436 (2009)] showed that the periodic orbits are structurally invariant under toric equivalence of the update sequences. In this paper and under the same equivalence of the update scheme, the authors (i) extend that result to the entire phase space, (ii) establish a Lipschitz continuity result for sequences of maximal transient paths, and (iii) establish that within a toric equivalence class the maximal transient length may at most take on two distinct values. In addition, the proofs offer insight into the general asynchronous phase space of Boolean networks.

From the vapour–liquid coexistence region to the supercritical fluid: the van der Waals fluid

ABSTRACT In this work the interface system of the van der Waals fluid is investigated by using the density gradient theory incorporated with the mean-field theory. Based on the mean-field dividing interface generated by the Maxwell construction, we propose a highly accurate density profile model for the density gradient theory to facilitate reliable predictions of various properties for the interface region. It is found that the local intrinsic Helmholtz free energy peaks at the interface and that the maximum difference of the normal and tangential components of the pressure tensor corresponds to the maximum of the intrinsic Gibbs free energy. It is also found that the entire phase space is divided into gas-like and liquid-like regions by the single line composed of the mean-field interface and the Widom line. The two-fluid feature of the supercritical fluid is hence inherited from the coexistence region. Phase diagrams extended into the coexistence region in all the temperature-pressure-volume planes are thus completed with the solutions to the vapor–liquid equilibrium problem by the van der Waals equation of state.

The mean-field dividing interface is united with the Widom line

A mean-field crossover generated by the Maxwell construction is defined as the dividing interface for the vapor–liquid interface area. A new density-profile equation thus derived turns out to be highly accurate not only in reproducing the density-profile simulation data but also in predicting the pressure differences. By using the density gradient theory incorporated with the mean-field equations of state, we explore the interface area with the intrinsic free energy and the isobaric heat capacity. It is found that the mean-field interface divides the interface area into vapor-dominated and liquid-dominated regions and hence is the natural extension of the Widom line in the supercritical region, defined with the maximum isobaric heat capacity in a constant pressure process. Namely, both the zeroth and the first derivatives of the state variables (temperature, pressure, density) are equal at the critical point in all three phase planes. As a result, the entire phase space is coherently divided into liquid-like and gas-like regions. This finding suggests that the two-fluid feature of the supercritical fluid is inherited from the coexistence region.

Ground states of atomic Fermi gases in a two-dimensional optical lattice with and without population imbalance

We study the ground state phase diagram of population balanced and imbalanced ultracold atomic Fermi gases with a short range attractive interaction throughout the crossover from BCS to Bose-Einstein condensation (BEC), in a two-dimensional optical lattice (2DOL) comprised of two lattice and one continuum dimensions. We find that the mixing of lattice and continuum dimensions, together with population imbalance, has an extraordinary effect on pairing and the superfluidity of atomic Fermi gases. In the balanced case, the superfluid ground state prevails the majority of the phase space. However, for relatively small lattice hopping integral $t$ and large lattice constant $d$, a pair density wave (PDW) emerges unexpectedly at intermediate coupling strength, and the nature of the in-plane and overall pairing changes from particle-like to hole-like in the BCS and unitary regimes, associated with an abnormal increase in the Fermi volume with the pairing strength. In the imbalanced case, the stable polarized superfluid phase shrinks to only a small portion of the entire phase space spanned by $t$, $d$, imbalance $p$ and interaction strength $U$, mainly in the bosonic regime of low $p$, moderately strong pairing, and relatively large $t$ and small $d$. Due to the Pauli exclusion between paired and excessive fermions within the confined momentum space, a PDW phase emerges and the overall pairing evolves from particle-like into hole-like, as the pairing strength grows stronger in the BEC regime. In both cases, the ground state property is largely governed by the Fermi surface topology. These findings are very different from the cases of pure 3D continuum, 3D lattice or 1DOL.

Creating triple-NOON states with ultracold atoms via chaos-assisted tunneling

Triple-NOON states are superpositions of the form $e^{i \varphi_1} |{N,0,0}\rangle + e^{i \varphi_2} |{0,N,0}\rangle + e^{i \varphi_3} |{0,0,N}\rangle$ involving $N$ bosonic quanta distributed over three modes. We theoretically show how such highly entangled states can be generated with interacting ultracold bosonic atoms in a symmetric three-site lattice. The basic protocol consists in preparing all atoms on one site of the lattice and then letting the system evolve during a specific time such that collective tunneling of the atoms to the other two sites takes place. The key point put forward here is that this evolution time can be reduced by several orders of magnitude via the application of a periodic driving of the lattice, thereby rendering this protocol feasible in practice. This driving is suitably tuned such that classical chaos is generated in the entire accessible phase space except for the Planck cells that host the states participating at the above triple-NOON superposition. Chaos-assisted tunneling can then give rise to a dramatic speed-up of this collective tunneling process, without significantly affecting the purity of this superposition. A triple-NOON state containing $N = 5$ particles can thereby be realized with $^{87}$Rb atoms on time scales of the order of a few seconds.

Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States.

During molecular dissociation in the presence of an external uniform magnetic field, electrons flip their spin antiparallel to the magnetic field because of the stabilizing influence of the spin Zeeman operator. Although generalized Hartree-Fock descriptions furnish the optimal mean-field energetic description of such bond-breaking processes, they are allowed to break Ŝz symmetry, leading to intricate and unexpected spin phases and phase transitions. In this work, we show that the behavior of these molecular spin phases can be interpreted in terms of spin phase diagrams constructed by constraining states to target expectation values of projected spin. The underlying constrained states offer a complete electronic characterization of the spin phases and spin phase transitions, as they can be analyzed using standard quantum chemical tools. Because the constrained states effectively span the entire phase space, they could provide an excellent starting point for post-Hartree-Fock methods aimed at gaining more electron correlation or regaining spin symmetry.

Self-consistent dynamical models with a finite extent – I. The uniform density sphere

ABSTRACT The standard method to generate dynamical models with a finite extent is to apply a truncation in binding energy to the distribution function (DF). This approach has the disadvantages that one cannot choose the density to start with, that the important dynamical quantities cannot be calculated analytically, and that a fraction of the possible bound orbits are excluded a priori. We explore another route and start from a truncation in radius rather than a truncation in binding energy. We focus on the simplest truncated density profile, the uniform density sphere. We explore the most common inversion techniques to generate DFs for the uniform density sphere, corresponding to a large range of possible anisotropy profiles. We find that the uniform density sphere cannot be supported by the standard isotropic, constant anisotropy or Osipkov–Merritt models, as all these models are characterized by negative DFs. We generalize the Cuddeford inversion method to models with a tangential anisotropy and present a one-parameter family of dynamical models for the uniform density sphere. Each member of this family is characterized by an anisotropy profile that smoothly decreases from an arbitrary value β0 ≤ 0 at the centre to completely tangential at the outer radius. All models have a positive DF over the entire phase space, and a non-zero occupancy of all possible bound orbits. This shows that one can generate non-trivial self-consistent dynamical models based on preset density profile with a finite extent.

Barnich–Troessaert bracket as a Dirac bracket on the covariant phase space

The Barnich–Troessaert bracket is a proposal for a modified Poisson bracket on the covariant phase space for general relativity. The new bracket allows us to compute charges, which are otherwise not integrable. Yet there is a catch. There is a clear prescription for how to evaluate the new bracket for any such charge, but little is known how to extend the bracket to the entire phase space. This is a problem, because not every gravitational observable is also a charge. In this paper, we propose such an extension. The basic idea is to remove the radiative data from the covariant phase space. This requires second-class constraints. Given a few basic assumptions, we show that the resulting Dirac bracket on the constraint surface is nothing but the BT bracket. A heuristic argument is given to show that the resulting constraint surface can only contain gravitational edge modes.