arXiv subjects

Hongyu Yu

Publications and source records attributed to Hongyu Yu.

At least 37 records · Page 2Linked to original sources

arXiv2024

Deterministic and Efficient Switching of Sliding Ferroelectrics

Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the mechanisms of sliding ferroelectricity and to deterministically and efficiently switch the polarization with optimized electric fields. Here, applying our newly developed DREAM-Allegro multi-task equivariant neural network, which simultaneously predicts interatomic potentials and Born effective charges, we construct a comprehensive potential for boron nitride ($\mathrm{BN}$) bilayer. The molecular dynamics simulations reveal a remarkably high Curie temperature of up to 1500K, facilitated by robust intralayer chemical bonds and delicate interlayer van der Waals(vdW) interactions. More importantly, it is found that, compared to the out-of-plane electric field, the inclined field not only leads to deterministic switching of electric polarization, but also largely lower the critical strength of field, due to the presence of the in-plane polarization in the transition state. This strategy of an inclined field is demonstrated to be universal for other sliding ferroelectric systems with monolayer structures belonging to the symmetry group $p \bar{6} m 2$, such as transition metal dichalcogenides (TMDs).

cond-mat.mtrl-sci↗

arXiv2024

CompdVision: Combining Near-Field 3D Visual and Tactile Sensing Using a Compact Compound-Eye Imaging System

As automation technologies advance, the need for compact and multi-modal sensors in robotic applications is growing. To address this demand, we introduce CompdVision, a novel sensor that employs a compound-eye imaging system to combine near-field 3D visual and tactile sensing within a compact form factor. CompdVision utilizes two types of vision units to address diverse sensing needs, eliminating the need for complex modality conversion. Stereo units with far-focus lenses can see through the transparent elastomer for depth estimation beyond the contact surface. Simultaneously, tactile units with near-focus lenses track the movement of markers embedded in the elastomer to obtain contact deformation. Experimental results validate the sensor's superior performance in 3D visual and tactile sensing, proving its capability for reliable external object depth estimation and precise measurement of tangential and normal contact forces. The dual modalities and compact design make the sensor a versatile tool for robotic manipulation.

cs.RO↗

arXiv2024

Identifying Direct Bandgap Silicon Structures with High-throughput Search and Machine Learning Methods

Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite discoveries of direct-gap silicon crystals. The machine learning (ML) potential is utilized to construct a dataset comprising 2637 silicon allotropes, which is subsequently screened using an ML Hamiltonian model and density functional theory calculations, resulting in identification of 47 direct-gap Si structures. We calculate transition dipole moments (TDM), energies, and phonon bandstructures of these structures to validate their performance. Additionally, we recalculate bandgaps of these structures employing the HSE06 functional. 22 silicon allotropes are identified as potential photovoltaic materials. Among them, the energy per atom of Si22-Pm, which has a direct bandgap of 1.27 eV, is 0.026 eV/atom higher than diamond silicon. Si18-C2/m, which has a direct bandgap of 0.796 eV, exhibits the highest TDM among identified structures. Si16-P21/c, which has a direct bandgap of 0.907 eV, has the mass density of 2.316 g/cm3, which is the highest among identified structures and higher than that of diamond silicon. The structure Si12-P1, which possesses a direct bandgap of 1.69 eV, exhibits the highest spectroscopic limited maximum efficiency (SLME) among identified structures at 32.28%, surpassing that of diamond silicon. This study offers insights into properties of silicon crystals while presenting a systematic high-throughput method for material discovery.

cond-mat.mtrl-sci↗

arXiv2024

Switchable Ferroelectricity in Subnano Silicon Thin Films

Recent advancements underscore the critical need to develop ferroelectric materials compatible with silicon. We systematically explore possible ferroelectric silicon quantum films and discover a low-energy variant (hex-OR-2*2-P) with energy just 1 meV/atom above the ground state (hex-OR-2*2). Both hex-OR-2*2 and hex-OR-2*2-P are confirmed to be dynamically and mechanically stable semiconductors with indirect gaps of 1.323 eV and 1.311 eV, respectively. The ferroelectric hex-OR-2*2-P exhibits remarkable in-plane spontaneous polarization up to 120 Pc/m and is protected by a potential barrier (13.33 meV/atom) from spontaneously transitioning to hex-OR-22. To simulate the switching ferroelectricity in electric fields of the single-element silicon bilayer, we develop a method that simultaneously learns interatomic potentials and Born effective charges (BEC) in a single equivariant model with a physically informed loss. Our method demonstrates good performance on several ferroelectrics. Simulations of hex-OR-2*2-P silicon suggest a depolarization temperature of approximately 300 K and a coercive field of about 0.05 V/Å. These results indicate that silicon-based ferroelectric devices are feasible, and the ground state phase of the silicon bilayer (hex-OR-2*2) is an ideal system. Our findings highlight the promise of pure silicon ferroelectric materials for future experimental synthesis and applications in memory devices, sensors, and energy converters.

cond-mat.mtrl-sci↗

arXiv2024

Topological interfacial states in ferroelectric domain walls of two-dimensional bismuth

Using machine learning methods, we explore different types of domain walls in the recently unveiled single-element ferroelectric, the bismuth monolayer [Nature 617, 67 (2023)]. Remarkably, our investigation reveals that the charged domain wall configuration exhibits lower energy compared to the uncharged domain wall structure. We also demonstrate that the experimentally discovered tail-to-tail domain wall maintains topological interfacial states caused by the change in the Z_2 number between ferroelectric and paraelectric states. Interestingly, due to the intrinsic built-in electric fields in asymmetry DW configurations, we find that the energy of topological interfacial states splits, resulting in an accidental band crossing at the Fermi level. Our study suggests that domain walls in two-dimensional bismuth hold potential as a promising platform for the development of ferroelectric domain wall devices.

cond-mat.mtrl-sci↗

arXiv2024

Universal Machine Learning Kohn-Sham Hamiltonian for Materials

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations. Despite advancements, challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate ML models for multi-elemental materials still exist. Addressing these hurdles, this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project. We demonstrate its generality in predicting electronic structures across the whole periodic table, including complex multi-elemental systems, solid-state electrolytes, Moiré twisted bilayer heterostructure, and metal-organic frameworks (MOFs). Moreover, we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GeNOME datasets, identifying 3,940 crystals with direct band gaps and 5,109 crystals with flat bands. By offering a reliable efficient framework for computing electronic properties, this universal Hamiltonian model lays the groundwork for advancements in diverse fields, such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

physics.comp-ph↗

arXiv2024

General time-reversal equivariant neural network potential for magnetic materials

This study introduces time-reversal E(3)-equivariant neural network and SpinGNN++ framework for constructing a comprehensive interatomic potential for magnetic systems, encompassing spin-orbit coupling and noncollinear magnetic moments. SpinGNN++ integrates multitask spin equivariant neural network with explicit spin-lattice terms, including Heisenberg, Dzyaloshinskii-Moriya, Kitaev, single-ion anisotropy, and biquadratic interactions, and employs time-reversal equivariant neural network to learn high-order spin-lattice interactions using time-reversal E(3)-equivariant convolutions. To validate SpinGNN++, a complex magnetic model dataset is introduced as a benchmark and employed to demonstrate its capabilities. SpinGNN++ provides accurate descriptions of the complex spin-lattice coupling in monolayer CrI$_3$ and CrTe$_2$, achieving sub-meV errors. Importantly, it facilitates large-scale parallel spin-lattice dynamics, thereby enabling the exploration of associated properties, including the magnetic ground state and phase transition. Remarkably, SpinGNN++ identifies a new ferrimagnetic state as the ground magnetic state for monolayer CrTe2, thereby enriching its phase diagram and providing deeper insights into the distinct magnetic signals observed in various experiments.

cond-mat.mtrl-sci↗

arXiv2023

Reconfigurable, Transformable Soft Pneumatic Actuator with Tunable 3D Deformations for Dexterous Soft Robotics Applications

Numerous soft actuators based on PneuNet design have already been proposed and extensively employed across various soft robotics applications in recent years. Despite their widespread use, a common limitation of most existing designs is that their action is pre-determined during the fabrication process, thereby restricting the ability to modify or alter their function during operation. To address this shortcoming, in this article the design of a Reconfigurable, Transformable Soft Pneumatic Actuator (RT-SPA) is proposed. The working principle of the RT-SPA is analogous to the conventional PneuNet. The key distinction between the two lies in the ability of the RT-SPA to undergo controlled transformations, allowing for more versatile bending and twisting motions in various directions. Furthermore, the unique reconfigurable design of the RT-SPA enables the selection of actuation units with different sizes to achieve a diverse range of three-dimensional deformations. This versatility enhances the potential of the RT-SPA for adaptation to a multitude of tasks and environments, setting it apart from traditional PneuNet. The paper begins with a detailed description of the design and fabrication of the RT-SPA. Following this, a series of experiments are conducted to evaluate the performance of the RT-SPA. Finally, the abilities of the RT-SPA for locomotion, gripping, and object manipulation are demonstrated to illustrate the versatility of the RT-SPA across different aspects.

cs.RO↗

arXiv2023

Accelerating the electronic-structure calculation of magnetic systems by equivariant neural networks

Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties. Due to the huge size and complex magnetic moment arrangement of the magnetic superlattices, it is a great challenge to perform a direct DFT calculation on them. In this work, an equivariant deep learning framework is designed to accelerate the electronic calculation of magnetic systems by exploiting both the equivariant constraints of the magnetic Hamiltonian matrix and the physical rules of spin-spin interactions. This framework can bypass the costly self-consistent iterations and build a direct mapping from a magnetic configuration to the ab initio Hamiltonian matrix. After training on the magnets with random magnetic configurations, our model achieved high accuracy on the test structures outside the training set, such as spin spiral and non-collinear antiferromagnetic configurations. The trained model is also used to predict the energy bands of a skyrmion configuration of NiBrI containing thousands of atoms, showing the high efficiency of our model on large magnetic superlattices.

cond-mat.mtrl-sci↗

arXiv2023

Spin-Dependent Graph Neural Network Potential for Magnetic Materials

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic moments and structural degrees of freedom remains a challenge. This work introduces SpinGNN, a spin-dependent interatomic potential approach that employs the graph neural network (GNN) to describe magnetic systems. SpinGNN consists of two types of edge GNNs: Heisenberg edge GNN (HEGNN) and spin-distance edge GNN (SEGNN). HEGNN is tailored to capture Heisenberg-type spin-lattice interactions, while SEGNN accurately models multi-body and high-order spin-lattice coupling. The effectiveness of SpinGNN is demonstrated by its exceptional precision in fitting a high-order spin Hamiltonian and two complex spin-lattice Hamiltonians with great precision. Furthermore, it successfully models the subtle spin-lattice coupling in BiFeO3 and performs large-scale spin-lattice dynamics simulations, predicting its antiferromagnetic ground state, magnetic phase transition, and domain wall energy landscape with high accuracy. Our study broadens the scope of graph neural network potentials to magnetic systems, serving as a foundation for carrying out large-scale spin-lattice dynamic simulations of such systems.

physics.comp-ph↗

arXiv2023

FSDNet-An efficient fire detection network for complex scenarios based on YOLOv3 and DenseNet

Fire is one of the common disasters in daily life. To achieve fast and accurate detection of fires, this paper proposes a detection network called FSDNet (Fire Smoke Detection Network), which consists of a feature extraction module, a fire classification module, and a fire detection module. Firstly, a dense connection structure is introduced in the basic feature extraction module to enhance the feature extraction ability of the backbone network and alleviate the gradient disappearance problem. Secondly, a spatial pyramid pooling structure is introduced in the fire detection module, and the Mosaic data augmentation method and CIoU loss function are used in the training process to comprehensively improve the flame feature extraction ability. Finally, in view of the shortcomings of public fire datasets, a fire dataset called MS-FS (Multi-scene Fire And Smoke) containing 11938 fire images was created through data collection, screening, and object annotation. To prove the effectiveness of the proposed method, the accuracy of the method was evaluated on two benchmark fire datasets and MS-FS. The experimental results show that the accuracy of FSDNet on the two benchmark datasets is 99.82% and 91.15%, respectively, and the average precision on MS-FS is 86.80%, which is better than the mainstream fire detection methods.

cs.CV↗

arXiv2023

ERRA: An Embodied Representation and Reasoning Architecture for Long-horizon Language-conditioned Manipulation Tasks

This letter introduces ERRA, an embodied learning architecture that enables robots to jointly obtain three fundamental capabilities (reasoning, planning, and interaction) for solving long-horizon language-conditioned manipulation tasks. ERRA is based on tightly-coupled probabilistic inferences at two granularity levels. Coarse-resolution inference is formulated as sequence generation through a large language model, which infers action language from natural language instruction and environment state. The robot then zooms to the fine-resolution inference part to perform the concrete action corresponding to the action language. Fine-resolution inference is constructed as a Markov decision process, which takes action language and environmental sensing as observations and outputs the action. The results of action execution in environments provide feedback for subsequent coarse-resolution reasoning. Such coarse-to-fine inference allows the robot to decompose and achieve long-horizon tasks interactively. In extensive experiments, we show that ERRA can complete various long-horizon manipulation tasks specified by abstract language instructions. We also demonstrate successful generalization to the novel but similar natural language instructions.

cs.RO↗

arXiv2023

Flipbot: Learning Continuous Paper Flipping via Coarse-to-Fine Exteroceptive-Proprioceptive Exploration

This paper tackles the task of singulating and grasping paper-like deformable objects. We refer to such tasks as paper-flipping. In contrast to manipulating deformable objects that lack compression strength (such as shirts and ropes), minor variations in the physical properties of the paper-like deformable objects significantly impact the results, making manipulation highly challenging. Here, we present Flipbot, a novel solution for flipping paper-like deformable objects. Flipbot allows the robot to capture object physical properties by integrating exteroceptive and proprioceptive perceptions that are indispensable for manipulating deformable objects. Furthermore, by incorporating a proposed coarse-to-fine exploration process, the system is capable of learning the optimal control parameters for effective paper-flipping through proprioceptive and exteroceptive inputs. We deploy our method on a real-world robot with a soft gripper and learn in a self-supervised manner. The resulting policy demonstrates the effectiveness of Flipbot on paper-flipping tasks with various settings beyond the reach of prior studies, including but not limited to flipping pages throughout a book and emptying paper sheets in a box.

cs.RO↗

arXiv2023

Learn to Grasp via Intention Discovery and its Application to Challenging Clutter

Humans excel in grasping objects through diverse and robust policies, many of which are so probabilistically rare that exploration-based learning methods hardly observe and learn. Inspired by the human learning process, we propose a method to extract and exploit latent intents from demonstrations, and then learn diverse and robust grasping policies through self-exploration. The resulting policy can grasp challenging objects in various environments with an off-the-shelf parallel gripper. The key component is a learned intention estimator, which maps gripper pose and visual sensory to a set of sub-intents covering important phases of the grasping movement. Sub-intents can be used to build an intrinsic reward to guide policy learning. The learned policy demonstrates remarkable zero-shot generalization from simulation to the real world while retaining its robustness against states that have never been encountered during training, novel objects such as protractors and user manuals, and environments such as the cluttered conveyor.

cs.RO↗

arXiv2023

Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids

Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional theory (DFT) calculations. In this work, we proposed a general analytic Hamiltonian representation in an E(3) equivariant framework, which can fit the ab initio Hamiltonian of molecules and solids by a complete data-driven method and are equivariant under rotation, space inversion, and time reversal operations. Our model reached state-of-the-art precision in the benchmark test and accurately predicted the electronic Hamiltonian matrices and related properties of various periodic and aperiodic systems, showing high transferability and generalization ability. This framework provides a general transferable model that can be used to accelerate the electronic structure calculations on different large systems with the same network weights trained on small structures.

physics.comp-ph↗

arXiv2022

Capturing long-range interaction with reciprocal space neural network

Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the long-range effect such as Coulomb and Van der Wales potential is not considered in most ML interatomic potentials. To address this issue, we put forward a method that can take long-range effects into account for most ML local interatomic models with the reciprocal space neural network. The structure information in real space is firstly transformed into reciprocal space and then encoded into a reciprocal space potential or a global descriptor with full atomic interactions. The reciprocal space potential and descriptor keep full invariance of Euclidean symmetry and choice of the cell. Benefiting from the reciprocal-space information, ML interatomic models can be extended to describe the long-range potential including not only Coulomb but any other long-range interaction. A model NaCl system considering Coulomb interaction and the GaxNy system with defects are applied to illustrate the advantage of our approach. At the same time, our approach helps to improve the prediction accuracy of some global properties such as the band gap where the full atomic interaction beyond local atomic environments plays a very important role. In summary, our work has expanded the ability of current ML interatomic models and potentials when dealing with the long-range effect, hence paving a new way for accurate prediction of global properties and large-scale dynamic simulations of systems with defects.

cond-mat.mtrl-sci↗

arXiv2022

Light-induced Magnetic Phase Transition in van der Waals Antiferromagnets

Based on a simple tight-binding model, we propose a general theory of light-induced magnetic phase transition (MPT) in antiferromagnets based on the general conclusion that the bandgap of antiferromagnetic (AFM) phase is usually larger than that of ferromagnetic (FM) one in a given system. Light-induced electronic excitation prefers to stabilize the FM state over the AFM one, and once the critical photocarrier concentration (α_c) is reached, an MPT from AFM phase to FM phase takes place. This theory has been confirmed by performing first-principles calculations on a series of two-dimensional (2D) van der Waals (vdW) antiferromagnets and a linear relationship between α_c and the intrinsic material parameters is obtained. Importantly, our conclusion is still valid even considering the strong exciton effects during photoexcitation. Our general theory provides new ideas to realize reversible read-write operations for future memory devices.

cond-mat.mtrl-sci↗

arXiv2022

DelTact: A Vision-based Tactile Sensor Using Dense Color Pattern

Tactile sensing is an essential perception for robots to complete dexterous tasks. As a promising tactile sensing technique, vision-based tactile sensors have been developed to improve robot performance in manipulation and grasping. Here we propose a new design of a vision-based tactile sensor, DelTact. The sensor uses a modular hardware architecture for compactness whilst maintaining a contact measurement of full resolution (798*586) and large area (675mm2). Moreover, it adopts an improved dense random color pattern based on the previous version to achieve high accuracy of contact deformation tracking. In particular, we optimize the color pattern generation process and select the appropriate pattern for coordinating with a dense optical flow algorithm under a real-world experimental sensory setting. The optical flow obtained from the raw image is processed to determine shape and force distribution on the contact surface. We also demonstrate the method to extract contact shape and force distribution from the raw images. Experimental results demonstrate that the sensor is capable of providing tactile measurements with low error and high frequency (40Hz).

cs.RO↗