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Ju Li

Publications and source records attributed to Ju Li.

At least 73 records · Page 4Linked to original sources

Reinforcement learning-guided long-timescale simulation of hydrogen transport in metals

Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interests. In this work, we developed a long-timescale method using reinforcement learning that simulates diffusion processes. As a testbed, we simulate hydrogen diffusion in pure metals and a medium entropy alloy, CrCoNi, getting hydrogen diffusivity reasonably consistent with previous experiments. We also demonstrate that our method can accelerate the sampling of low-energy configurations compared to the Metropolis-Hastings algorithm using hydrogen migration to copper (111) surface sites as an example.

cond-mat.mtrl-sci↗

A new 3-DOF 2T1R parallel mechanism: Topology design and kinematics

This article presents a new three-degree-of-freedom (3-DOF) parallel mechanism (PM) with two translations and one rotation (2T1R), designed based on the topological design theory of the parallel mechanism using position and orientation characteristics (POC). The PM is primarily intended for use in package sorting and delivery. The mobile platform of the PM moves along a translation axis, picks up objects from a conveyor belt, and tilts them to either side of the axis. We first calculate the PM's topological characteristics, such as the degree of freedom (DOF) and the degree of coupling, and provide its topological analytical formula to represent the topological information of the PM. Next, we solve the direct and inverse kinematic models based on the kinematic modelling principle using the topological features. The models are purely analytic and are broken down into a series of quadratic equations, making them suitable for use in an industrial robot. We also study the singular configurations to identify the serial and parallel singularities. Using the decoupling properties, we size the mechanism to address the package sorting and depositing problem using an algebraic approach. To determine the smallest segment lengths, we use a cylindrical algebraic decomposition to solve a system with inequalities.

cs.RO↗

Machine learning traction force maps of cell monolayers

Cellular force transmission across a hierarchy of molecular switchers is central to mechanobiological responses. However, current cellular force microscopies suffer from low throughput and resolution. Here we introduce and train a generative adversarial network (GAN) to paint out traction force maps of cell monolayers with high fidelity to the experimental traction force microscopy (TFM). The GAN analyzes traction force maps as an image-to-image translation problem, where its generative and discriminative neural networks are simultaneously cross-trained by hybrid experimental and numerical datasets. In addition to capturing the colony-size and substrate-stiffness dependent traction force maps, the trained GAN predicts asymmetric traction force patterns for multicellular monolayers seeding on substrates with stiffness gradient, implicating collective durotaxis. Further, the neural network can extract experimentally inaccessible, the hidden relationship between substrate stiffness and cell contractility, which underlies cellular mechanotransduction. Trained solely on datasets for epithelial cells, the GAN can be extrapolated to other contractile cell types using only a single scaling factor. The digital TFM serves as a high-throughput tool for mapping out cellular forces of cell monolayers and paves the way toward data-driven discoveries in cell mechanobiology.

physics.bio-ph↗

Giant room-temperature nonlinearities from a monolayer Janus topological semiconductor

Nonlinear optical materials possess wide applications, ranging from terahertz and mid-infrared detection to energy harvesting. Recently, the correlations between nonlinear optical responses and topological properties, such as Berry curvature and the quantum metric tensor, have stimulated great interest. Here, we report giant room-temperature nonlinearities in an emergent non-centrosymmetric two-dimensional topological material, the Janus transition metal dichalcogenides in the 1T' phase, which are synthesized by an advanced atomic-layer substitution method. High harmonic generation, terahertz emission spectroscopy, and second harmonic generation measurements consistently reveal orders-of-the-magnitude enhancement in terahertz-frequency nonlinearities of 1T' MoSSe (e.g., > 50 times higher than 2H MoS$_2$ for 18th order harmonic generation; > 20 times higher than 2H MoS$_2$ for terahertz emission). It is elucidated that such colossal nonlinear optical responses come from topological band mixing and strong inversion symmetry breaking due to the Janus structure. Our work defines general protocols for designing materials with large nonlinearities and preludes the applications of topological materials in optoelectronics down to the monolayer limit. This two-dimensional form of topological materials also constitute a unique platform for examining origin of the anomalous high-harmonic generation, with potential applications as building blocks for scalable attosecond sources.

cond-mat.mes-hall↗

Robust Deep Learning Framework for Constitutive-Relation Modeling

Modeling the full-range deformation behaviors of materials under complex loading and materials conditions is a significant challenge for constitutive relations (CRs) modeling. We propose a general encoder-decoder deep learning framework that can model high-dimensional stress-strain data and complex loading histories with robustness and universal capability. The framework employs an encoder to project high-dimensional input information (e.g., loading history, loading conditions, and materials information) to a lower-dimensional hidden space and a decoder to map the hidden representation to the stress of interest. We evaluated various encoder architectures, including gated recurrent unit (GRU), GRU with attention, temporal convolutional network (TCN), and the Transformer encoder, on two complex stress-strain datasets that were designed to include a wide range of complex loading histories and loading conditions. All architectures achieved excellent test results with an RMSE below 1 MPa. Additionally, we analyzed the capability of the different architectures to make predictions on out-of-domain applications, with an uncertainty estimation based on deep ensembles. The proposed approach provides a robust alternative to empirical/semi-empirical models for CRs modeling, offering the potential for more accurate and efficient materials design and optimization.

cond-mat.mtrl-sci↗

Can ChatGPT be used to generate scientific hypotheses?

We investigate whether large language models can perform the creative hypothesis generation that human researchers regularly do. While the error rate is high, generative AI seems to be able to effectively structure vast amounts of scientific knowledge and provide interesting and testable hypotheses. The future scientific enterprise may include synergistic efforts with a swarm of "hypothesis machines", challenged by automated experimentation and adversarial peer reviews.

cs.CL↗

Laser Cooling of Nuclear Magnons

The initialization of nuclear spin to its ground state is challenging due to its small energy scale compared with thermal energy, even at cryogenic temperature. In this Letter, we propose an opto-nuclear quadrupolar effect, whereby two-color optical photons can efficiently interact with nuclear spins. Leveraging such an optical interface, we demonstrate that nuclear magnons, the collective excitations of nuclear spin ensemble, can be cooled down optically. Under feasible experimental conditions, laser cooling can suppress the population and entropy of nuclear magnons by more than two orders of magnitude, which could facilitate the application of nuclear spins in quantum information science.

quant-ph↗

Two-photon Interface of Nuclear Spins Based on the Opto-Nuclear Quadrupolar Effect

Photons and nuclear spins are two well-known building blocks in quantum information science and technology. Establishing an efficient interface between optical photons and nuclear spins, while highly desirable for hybridizing these two quantum systems, is challenging because the interactions between nuclear spins and the environment are usually weak in magnitude, and there is also a formidable gap between nuclear spin frequencies and optical frequencies. In this work, we propose an opto-nuclear quadrupolar (ONQ) effect, whereby optical photons can be efficiently coupled to nuclear spins, similar to Raman scattering. Compared to previous works, ancilla electron spins are not required for the ONQ effect. This leads to advantages such as applicability in defect-free nonmagnetic crystals and longer nuclear spin coherence time. In addition, the frequency of the optical photons can be arbitrary, so they can be fine-tuned to minimize the material heating and to match telecom wavelengths for long-distance communications. Using perturbation theory and first-principles calculations, we demonstrate that the ONQ effect is stronger by several orders of magnitude than other nonlinear optical effects that could couple to nuclear spins. Based on this rationale, we propose promising applications of the ONQ effect, including quantum memory, quantum transduction, and materials isotope spectroscopy. We also discuss issues relevant to the experimental demonstration of the ONQ effect.

quant-ph↗

Manipulating solid-state spin concentration through charge transport

Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the emergence of quantum hydrodynamics. However, many interesting properties can be revealed only upon changes in the density of defects, which instead is usually fixed in material systems. Increasing the interaction strength by creating denser defect ensembles also brings more decoherence. Ideally one would like to control the spin concentration at will, while keeping fixed decoherence effects. Here we show that by exploiting charge transport, we can take some first steps in this direction, while at the same time characterizing charge transport and its capture by defects. By exploiting the cycling process of ionization and recombination of NV centers in diamonds, we pump electrons from the valence band to the conduction band. These charges are then transported to modulate the spin concentration by changing the charge state of material defects. By developing a wide-field imaging setup integrated with a fast single photon detector array, we achieve a direct and efficient characterization of the charge redistribution process by measuring the complete spectrum of the spin bath with micrometer-scale spatial resolution. We demonstrate the concentration increase of the dominant spin defects by a factor of 2 while keeping the $T_2$ of the NV center, which also provides a potential experimental demonstration of the suppression of spin flip-flops via hyperfine interactions. Our work paves the way to studying many-body dynamics with temporally and spatially tunable interaction strengths in hybrid charge-spin systems.

quant-ph↗

Multiphase polarization in ion-intercalation nanofilms: general theory including various surface effects and memory applications

Ion concentration polarization (CP, current-induced concentration gradient adjacent to a charge-selective interface) has been well studied for single-phase mixed conductors (e.g., liquid electrolyte), but multiphase CP has been rarely addressed in literature. In our recent publication, we proposed that CP above certain threshold currents can flip the phase distribution in multiphase ion-intercalation nanofilms sandwiched by ion-blocking electrodes. We call this phenomenon as multiphase polarization (MP). We then proposed that MP can further lead to nonvolatile interfacial resistive switching (RS) for asymmetric electrodes with ion-modulated electron transfer, which theory can reproduce the experimental results of LTO memristors. In this work, we derive a comprehensive 2D phase-field model for coupled ion-electron transport in ion-intercalation materials, with surface effects including electron transfer kinetics, non-neutral wetting, energy relaxation, and surface charge. Then we use the model to study MP. We present time evolution of phase boundaries, and analyze the switching time, current, energy, and cyclic voltammetry, for various boundary conditions. We find that the switching performance can be improved significantly by manipulating surface conditions and mean concentration. Finally, we discuss the prospects of MP-based memories and possible extensions of the current model.

cond-mat.mtrl-sci↗

Machine learning in nuclear materials research

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a wide range of microstructural and chemical makeup, with multifaceted and often out-of-equilibrium interactions. Machine learning (ML) is increasingly being used to tackle these complex time-dependent interactions and aid researchers in developing models and making predictions, sometimes with better accuracy than traditional modeling that focuses on one or two parameters at a time. Conventional practices of acquiring new experimental data in nuclear materials research are often slow and expensive, limiting the opportunity for data-centric ML, but new methods are changing that paradigm. Here we review high-throughput computational and experimental data approaches, especially robotic experimentation and active learning that based on Gaussian process and Bayesian optimization. We show ML examples in structural materials ( e.g., reactor pressure vessel (RPV) alloys and radiation detecting scintillating materials) and highlight new techniques of high-throughput sample preparation and characterizations, and automated radiation/environmental exposures and real-time online diagnostics. This review suggests that ML models of material constitutive relations in plasticity, damage, and even electronic and optical responses to radiation are likely to become powerful tools as they develop. Finally, we speculate on how the recent trends in artificial intelligence (AI) and machine learning will soon make the utilization of ML techniques as commonplace as the spreadsheet curve-fitting practices of today.

cond-mat.mtrl-sci↗

Caught in the Crossfire: Fears of Chinese-American Scientists

The US leadership in science and technology has greatly benefitted from immigrants from other countries, most notably from China in the recent decades. However, feeling the pressure of potential federal investigation since the 2018 launch of the China Initiative under the Trump administration, Chinese-origin scientists in the US now face higher incentives to leave the US and lower incentives to apply for federal grants. Analyzing data pertaining to institutional affiliations of more than 2.3 million scientific papers, we find a steady increase in the return migration of Chinese-origin scientists from the US back to China. We also conducted a survey of Chinese-origin scientists employed by US universities in tenure or tenure-track positions (n=1300), with results revealing general feelings of fear and anxiety that lead them to consider leaving the US and/or stop applying for federal grants.

physics.soc-ph↗

Communication-efficient Quantum Algorithm for Distributed Machine Learning

The growing demands of remote detection and increasing amount of training data make distributed machine learning under communication constraints a critical issue. This work provides a communication-efficient quantum algorithm that tackles two traditional machine learning problems, the least-square fitting and softmax regression problem, in the scenario where the data set is distributed across two parties. Our quantum algorithm finds the model parameters with a communication complexity of $O(\frac{\log_2(N)}ε)$, where $N$ is the number of data points and $ε$ is the bound on parameter errors. Compared to classical algorithms and other quantum algorithms that achieve the same output task, our algorithm provides a communication advantage in the scaling with the data volume. The building block of our algorithm, the quantum-accelerated estimation of distributed inner product and Hamming distance, could be further applied to various tasks in distributed machine learning to accelerate communication.

quant-ph↗

First-principles Calculation of the Temperature-dependent Transition Energies in Spin Defects

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in particular temperature, should be known with high precision. Unfortunately, a predictive theory on the temperature dependence of the resonance frequency of electron and nuclear spin defects in solids remains lacking. In this work, we develop a first-principles method for the temperature dependence of zero phonon line, zero-field splitting, hyperfine interaction, and nuclear quadrupole interaction of color centers. As a testbed, we compare our ab-initio calculation results with experiments in the Nitrogen-Vacancy (NV) center finding good agreement. Interestingly, we identify the major origin of temperature dependence as a second-order effect of phonon vibration. The method is generally applicable to different color centers and provides a theoretical tool for designing high-precision quantum sensors.

quant-ph↗

Ion-Beam Radiation-Induced Eshelby Transformations: The Mean and Variance in Hydrostatic and Shear Residual Stresses

Ion beam plays a pivotal role in ion implantations and the fabrication of nanostructures. However, there lacks a quantitative model to describe the residual stresses associated with the ion-beam radiation. Radiation-induced residual stress/transformation strain have been mostly recognized in the hydrostatic sub strain space. Here, we use molecular dynamics (MD) simulations to show that the response of a material to irradiation is generally anisotropic that depends on the ion-beam direction, and should be described using tensorial quantities. We demonstrate that accelerator-based ion beam irradiation, combined with the intrinsic lattice anisotropy and externally induced anisotropy (such as anisotropic mechanical loadings), causes radiation-actuated shear transformation strains in addition to hydrostatic expansion. We map out these complex correlations for several materials. Radiation-induced defects are shown to be responsible for residual shear stresses in the manner of Eshelby inclusion transformation. We propose such tensorial response model should be considered for accurate nanoscale fabrication using ion-beam irradiation.

cond-mat.mtrl-sci↗

Nonlinear Nonreciprocal Photocurrents under Phonon Dressing

Nonlinear optical (NLO) effects have attracted great interest recently. However, by far the computational studies on NLO use the independent particle approximation and ignore many-body effects. Here we develop a generic Green's function framework to calculate the NLO response functions, which can incorporate various many-body interactions. We focus on the electron-phonon coupling and reveal that phonon dressing can make significant impacts on nonlinear photocurrent, such as the bulk photovoltaic (BPV) and bulk spin photovoltaic (BSPV) currents. BPV/BSPV should be zero for centrosymmetric crystals, but when phonons are driven out-of-equilibrium, by for example, a temperature gradient $\nabla T$, the optical selections rules are altered and phonon-pumped BPV/BSPV currents can be non-zero in nominally centrosymmetric crystal. Moreover, we elucidate that such NLO responses under non-equilibrium phonon dressing can be nonreciprocal, as the direction of the current does not necessarily get reversed when the direction of the temperature gradient is reversed.

cond-mat.mtrl-sci↗

Revealing hidden defects through stored energy measurements of radiation damage

With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterisation, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry (DSC) of irradiated Ti measures defect densities 5 times greater than those determined using transmission electron microscopy (TEM). Our experiments also reveal two energetically-distinct processes where the established annealing model predicts one. Molecular dynamics (MD) simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterisation techniques, and has the potential to uncover new mechanisms behind the evolution of defects in materials.

cond-mat.mtrl-sci↗

Generalized Wilson Loop Method for Nonlinear Light-Matter Interaction

Nonlinear light-matter interaction, as the core of ultrafast optics, bulk photovoltaics, nonlinear optical sensing and imaging, and efficient generation of entangled photons, has been traditionally studied by first-principles theoretical methods with the sum-over-states approach. However, this indirect method often suffers from the divergence at band degeneracy and optical zeros as well as convergence issues and high computation costs when summing over the states. Here, using shift vector and shift current conductivity tensor as an example, we present a gauge-invariant generalized approach for efficient and direct calculations of nonlinear optical responses by representing interband Berry curvature, quantum metric, and shift vector in a generalized Wilson loop. This generalized Wilson loop method avoids the above cumbersome challenges and allows for easy implementation and efficient calculations. More importantly, the Wilson loop representation provides a succinct geometric interpretation of nonlinear optical processes and responses based on quantum geometric tensors and quantum geometric potentials and can be readily applied to studying other excited-state responses.

cond-mat.mtrl-sci↗