arXiv subjects

Wanlin Guo

Publications and source records attributed to Wanlin Guo.

At least 19 recordsLinked to original sources

arXiv2026

Efficient Proton Relay Orchestrated by Covalent Bond Switching of Active Amino Acids in Protein Channels

Through systematic mutational simulations of the key site in a proton channel, we find that 13 of the 20 canonical amino acid residues are active for proton transfer through covalent bond switching, whereas the remaining 7 residues, whose side chains terminate in sp3 hybridized carbon-hydrogen covalent bonds, do not undergo such bond switching and are therefore inactive. All active residues have a negative electrostatic potential extremum at the proton accepting atom and lower energy barriers for proton relay orchestrated by bond switching, whereas the inactive residues have positive electrostatic potential extremum and significantly higher barriers for bond switching. We further find that the active residues tend to be distributed within the pore to mediate proton transfer, while the inactive residues are enriched in the periphery to stabilize the structure. This bond switching activity can also be observed in respiratory complex I. These findings establish a new classification criterion for amino acids based on their covalent bond switching activity, providing insights into how life utilizes the 20 types of amino acids.

physics.bio-ph↗

arXiv2025

Dual Role of Nb in Defect-Mediated Strength and Ductility of {\gamma}-TiAl Alloys

The origin of the superior high-temperature strength of {\gamma}-TiAl with high Nb addition remains highly controversial, largely due to the unclear role of Nb atoms. Using large-scale hybrid Monte Carlo and molecular dynamics simulations with a self-developed neural network potential,we show that Nb atoms predominantly occupy Ti sites and form short-range order with neighboring Al atoms, but a non-negligible fraction also occupies Al sites (NbAl) and promotes the formation of antisite defects (TiAl). Both the NbAl and TiAl antisites exceptionally reduce stacking fault energies and facilitate deformation twinning, thereby enhancing plasticity. Meanwhile, these substitutional and antisite defects also increase the Peierls stress of both screw and edge dislocations, which hinders dislocation motion to cause pronounced solid-solution strengthening. This work provides mechanistic insights into the dual role of Nb in enhancing both strength and ductility in {\gamma}-TiAl and further offers guidance for defect and composition engineering in advanced alloy systems.

cond-mat.mtrl-sci↗

arXiv2025

Water induced bandgap engineering in nanoribbons of hexagonal boron nitride

Different from hexagonal boron nitride (hBN) sheets, the bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. It has been predicted that a transverse electric field can narrow the bandgap and even cause an insulator-metal transition in BNNRs. However, experimentally introducing an overhigh electric field across the BNNR remains challenging. Here, we theoretically and experimentally demonstrate that water adsorption greatly reduces bandgap of zigzag oriented BNNRs (zBNNRs). Ab initio calculations show that water adsorbed beside the BNNR induces a transverse equivalent electric field of over 2 V/nm thereby reducing its bandgap. Field effect transistors were successfully fabricated from zBNNRs with different widths. The conductance of zBNNRs with adsorbates of water could be tuned over 3 orders in magnitude via electrical field modulation at room temperature. Furthermore, photocurrent response measurements were taken to determine the optical bandgap in zBNNR. Wider zBNNRs exhibit a bandgap down to 1.17 eV. This study yields fundamental insights in new routes toward realizing electronic/optoelectronic devices and circuits based on hexagonal boron nitride.

cond-mat.mtrl-sci↗

arXiv2025

High-performance neuromorphic computing architecture of brain

Artificial intelligence can outperform humans in specific tasks but consumes substantial energy. How the human brain can work at just 20 watts with complex cognitive intelligence? Here we decode the fundamental information strategy unit of brain, neural sphere, which agglomerates neurons into sphere to achieve energy-efficient and exhibits many ultra-long period or random electrophysiological activities. Chaos dynamics and fractal theory demonstrated the mathematical principle of neural spheres to memorize and process through different electrophysiological activities which depend on strange attractors. A high-performance neuromorphic computing architecture of brain was then constructed which predicts a storage capacity of $7.48\times 10^{18}$ Bytes and a computational power of $6.24\times 10^{18}$ FLOPS for human brain. At this capacity, the energy efficiency of the human brain after long-term evolution can be up to 79% via Landauer's principle, 8-order higher than that of the latest computer chips, supporting the rationality of the proposed architecture.

physics.bio-ph↗

arXiv2024

A general-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy

High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic interaction potentials for large-scale modeling severely hampers a comprehensive understanding of the failure mechanism of Ti-Al-Nb alloys and the development of strategies to enhance the mechanical properties. Here, we develop a general-purpose machine-learned potential (MLP) for the Ti-Al-Nb ternary system by combining the neural evolution potentials framework with an active learning scheme. The developed MLP, trained on extensive first-principles datasets, demonstrates remarkable accuracy in predicting various lattice and defect properties, as well as high-temperature characteristics such as thermal expansion and melting point for TiAl systems. Notably, this potential can effectively describe the key effect of Nb doping on stacking fault energies and formation energies. Of practical importance is that our MLP enables large-scale molecular dynamics simulations involving tens of millions of atoms with ab initio accuracy, achieving an outstanding balance between computational speed and accuracy. These results pave the way for studying micro-mechanical behaviors in TiAl lamellar structures and developing high-performance TiAl alloys towards applications at elevated temperatures.

cond-mat.mtrl-sci↗

arXiv2023

General-purpose machine-learned potential for 16 elemental metals and their alloys

Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicability. Here, we present a feasible approach for constructing a unified general-purpose MLP for numerous elements, demonstrated through a model (UNEP-v1) for 16 elemental metals and their alloys. To achieve a complete representation of the chemical space, we show, via principal component analysis and diverse test datasets, that employing one-component and two-component systems suffices. Our unified UNEP-v1 model exhibits superior performance across various physical properties compared to a widely used embedded-atom method potential, while maintaining remarkable efficiency. We demonstrate our approach's effectiveness through reproducing experimentally observed chemical order and stable phases, and large-scale simulations of plasticity and primary radiation damage in MoTaVW alloys. This work represents a significant leap towards a unified general-purpose MLP encompassing the periodic table, with profound implications for materials science.

cond-mat.mtrl-sci↗

arXiv2023

Magnetocaloric effect and its electric-field regulation in CrI$_3$/metal heterostructure

The extraordinary properties of a heterostructure by stacking atom-thick van der Waals (vdW) magnets have been extensively studied. However, the magnetocaloric effect (MCE) of heterostructures that are based on monolayer magnets remains to be explored. Herein, we deliberate MCE of vdW heterostructure composed of a monolayer CrI$_3$ and metal atomic layers (Ag, Hf, Au, and Pb). It is revealed that heterostructure engineering by introducing metal substrate can improve MCE of CrI$_3$, particularly boosting relative cooling power to 471.72 $\mu$Jm$^{-2}$ and adiabatic temperature change to 2.1 K at 5 T for CrI$_3$/Hf. This improved MCE is ascribed to the enhancement of magnetic moment and intralayer exchange coupling in CrI$_3$ due to the CrI$_3$/metal heterointerface induced charge transfer. Electric field is further found to tune MCE of CrI$_3$ in heterostructures and could shift the peak temperature by around 10 K in CrI$_3$/Hf, thus manipulating the working temperature window of MCE. The discovered electric-field and substrate regulated MCE in CrI$_3$/metal heterostructure opens new avenues for low-dimensional magnetic refrigeration.

cond-mat.mtrl-sci↗

arXiv2023

Machine learning for predicting fatigue properties of additively manufactured materials

Fatigue properties of additively manufactured (AM) materials depend on many factors such as AM processing parameter, microstructure, residual stress, surface roughness, porosities, post-treatments, etc. Their evaluation inevitably requires these factors combined as many as possible, thus resulting in low efficiency and high cost. In recent years, their assessment by leveraging the power of machine learning (ML) has gained increasing attentions. Here, we present a comprehensive overview on the state-of-the-art progress of applying ML strategies to predict fatigue properties of AM materials, as well as their dependence on AM processing and post-processing parameters such as laser power, scanning speed, layer height, hatch distance, built direction, post-heat temperature, etc. A few attempts in employing feedforward neural network (FNN), convolutional neural network (CNN), adaptive network-based fuzzy system (ANFS), support vector machine (SVM) and random forest (RF) to predict fatigue life and RF to predict fatigue crack growth rate are summarized. The ML models for predicting AM materials' fatigue properties are found intrinsically similar to the commonly used ones, but are modified to involve AM features. Finally, an outlook for challenges (i.e., small dataset, multifarious features, overfitting, low interpretability, unable extension from AM material data to structure life) and potential solutions for the ML prediction of AM materials' fatigue properties is provided.

cond-mat.mtrl-sci↗

arXiv2023

Monolayer polar metals with large piezoelectricity derived from MoSi$_2$N$_4$

The advancement of two-dimensional polar metals tends to be limited by the incompatibility between electric polarity and metallicity as well as dimension reduction. Here, we report polar and metallic Janus monolayers of MoSi$_2$N$_4$ family by breaking the out-of-plane (OOP) structural symmetry through Z (P/As) substitution of N. Despite the semiconducting nature of MoSi$_2$X$_4$ (X=N/P/As), four Janus MoSi$_2$N$_{x}$Z$_{4-x}$ monolayers are found to be polar metals owing to the weak coupling between the conducting electrons and electric polarity. The metallicity is originated from the Z substitution induced delocalization of occupied electrons in Mo-d orbitals. The OOP electric polarizations around 10$-$203 pC/m are determined by the asymmetric OOP charge distribution due to the non-centrosymmetric Janus structure. The corresponding OOP piezoelectricity is further revealed as high as 39$-$153 pC/m and 0.10$-$0.31 pm/V for piezoelectric strain and stress coefficients, respectively. The results demonstrate polar metallicity and high OOP piezoelectricity in Janus MoSi$_2$N$_{x}$Z$_{4-x}$ monolayers and open new vistas for exploiting unusual coexisting properties in monolayers derived from MoSi$_2$N$_4$ family.

cond-mat.mtrl-sci↗

arXiv2023

Role of electrodes in study of hydrovoltaic effects

The last decade has witnessed the emergence of hydrovoltaic technology, which can harvest electricity from different forms of water movement, such as raindrops, waves, flows, moisture, and natural evaporation. In particular, the evaporation-induced hydrovoltaic effect received great attention since its discovery in 2017 due to its negative heat emission property. Nevertheless, the influence of electrode reactions in evaporation-induced power generation is not negligible due to the chemical reaction between active metal electrodes and water, which leads to " exceptional " power generation. Herein, we designed a series of experiments based on air-laid paper devices with electrodes of different activities as the top and bottom electrodes. To verify the contribution of electrodes, we compared the output performance of different electrode combinations when the device is partially-wetted and fully-wetted. The device hydrophilicity, salt concentration, and acidity or basicity of solutions are also comprehensively investigated. It is demonstrated that the chemical reaction of active metals (Zn, Cu, Ag, etc.) with different aqueous solutions can generate considerable electrical energy and significantly distort the device performance, especially for Zn electrodes with an output voltage from ~1.26 to ~1.52 V and current from ~1.24 to ~75.69 {\mu}A. To promote the long-term development of hydrovoltaic technology, we recommend use of inert electrodes in hydrovoltaic studies, such as Au and Pt, especially in water and moisture environment.

physics.chem-ph↗

arXiv2023

Giant magnetocaloric effect in magnets down to the monolayer limit

Two-dimensional magnets could potentially revolutionize information technology, but their potential application to cooling technology and magnetocaloric effect (MCE) in a material down to the monolayer limit remain unexplored. Herein, we reveal through multiscale calculations the existence of giant MCE and its strain tunability in monolayer magnets such as CrX$_3$ (X=F, Cl, Br, I), CrAX (A=O, S, Se; X=F, Cl, Br, I), and Fe$_3$GeTe$_2$. The maximum adiabatic temperature change ($\Delta T_\text{ad}^\text{max}$), maximum isothermal magnetic entropy change, and specific cooling power in monolayer CrF$_3$ are found as high as 11 K, 35 $\mu$Jm$^{-2}$K$^{-1}$, and 3.5 nWcm$^{-2}$ under a magnetic field of 5 T, respectively. A 2% biaxial and 5% $a$-axis uniaxial compressive strain can remarkably increase $\Delta T_\text{ad}^\text{max}$ of CrCl$_3$ and CrOF by 230% and 37% (up to 15.3 and 6.0 K), respectively. It is found that large net magnetic moment per unit area favors improved MCE. These findings advocate the giant-MCE monolayer magnets, opening new opportunities for magnetic cooling at nanoscale.

cond-mat.mtrl-sci↗

arXiv2022

Emerging versatile two-dimensional MoSi$_2$N$_4$ family

The discovery of two-dimensional (2D) layered MoSi$_2$N$_4$ and WSi$_2$N$_4$ without knowing their 3D parents by chemical vapor deposition in 2020 has stimulated extensive studies of 2D MA$_2$Z$_4$ system due to its structural complexity and diversity as well as versatile and intriguing properties. Here, a comprehensive overview on the state-of-the-art progress of this 2D MA$_2$Z$_4$ family is presented. Starting by describing the unique sandwich structural characteristics of the emerging monolayer MA$_2$Z$_4$, we summarize and anatomize their versatile properties including mechanics, piezoelectricity, thermal transport, electronics, optics/optoelectronics, and magnetism. The property tunability via strain engineering, surface functionalization and layered strategy is also elaborated. Theoretical and experimental attempts or advances in applying 2D MA$_2$Z$_4$ to transistors, photocatalysts, batteries and gas sensors are then reviewed to show its prospective applications over a vast territory. We further discuss new opportunities and suggest prospects for this emerging 2D family. The overview is anticipated to guide the further understanding and exploration on 2D MA$_2$Z$_4$.

cond-mat.mtrl-sci↗

arXiv2022

Brownian motion of nonlinear oscillator in van der Waals trap

Van der Waals trap, a quantum fluctuation-induced potential characterized by short-range repulsive and long-range attractive forces, is intrinsically nonlinear. This work unveils the nonlinear effects on Brownian oscillators in the van der Waals trap using Langevin dynamics simulations and quasiharmonic approximations. While neither size- nor temperature-dependences of effective natural frequency is important for suspended plates of large areas, smaller ones with broader probability distributions are significantly softened and even a temperature-induced softening is observed. Despite the nonlinearity, the stiffness and the coefficient of friction are tunable by changing the thickness of coating and by modifying the size and the perforation condition of suspended plates, respectively, endowing the quantum trap with flexibilities of building up microscopic mechanical systems and probing near-boundary hydrodynamics.

physics.chem-ph↗

arXiv2022

Symmetry breaking and anomalous conductivity in a double moir\'e superlattice

A double moir\'e superlattice can be realized by stacking three layers of atomically thin two-dimensional materials with designer interlayer twisting or lattice mismatches. In this novel structure, atomic reconstruction of constituent layers could introduce significant modifications to the lattice symmetry and electronic structure at small twist angles. Here, we employ conductive atomic force microscopy (cAFM) to investigate symmetry breaking and local electrical properties in twisted trilayer graphene. We observe clear double moir\'e superlattices with two distinct moire periods all over the sample. At neighboring domains of the large moir\'e, the current exhibit either two- or six-fold rotational symmetry, indicating delicate symmetry breaking beyond the rigid model. Moreover, an anomalous current appears at the 'A-A' stacking site of the larger moir\'e, contradictory to previous observations on twisted bilayer graphene. Both behaviors can be understood by atomic reconstruction, and we also show that the cAFM signal of twisted graphene samples is dominated by the tip-graphene contact resistance that maps the local work function of twisted graphene and the metallic tip qualitatively. Our results unveil cAFM is an effective probe for visualizing atomic reconstruction and symmetry breaking in novel moir\'e superlattices, which could provide new insights for exploring and manipulating more exotic quantum states based on twisted van der Waals heterostructures.

cond-mat.mes-hall↗

arXiv2021

High and anomalous thermal conductivity in monolayer MSi$_2$Z$_4$ semiconductors

The lattice thermal conductivity ($κ$) of newly synthesized two-dimensional (2D) MoSi$_2$N$_4$ family and its associated abnormality is anatomized by $ab$ $initio$ phonon Boltzmann transport calculations. $κ$ of MoSi$_2$N$_4$ and WSi$_2$N$_4$ is found over 400 Wm$^{-1}$K$^{-1}$ at 300 K. $κ$ of MoSi$_2$Z$_4$ (Z=N,P,As) obeys Slack's rule of thumb, decreasing by one order of magnitude from Z=N to Z=As with 46 Wm$^{-1}$K$^{-1}$. However, in MSi$_2$N$_4$ (M=Mo,Cr,W,Ti,Zr,Hf), the variation of $κ$ with respect to M is anomalous, i.e. deviating from Slack's classic rule. For M in the same group, $κ$ of MSi$_2$N$_4$ is insensitive to the average atomic mass, Debye temperature, phonon group velocity, and bond strength owing to the similar phonon structure and scattering rates. MSi$_2$N$_4$ with heavy group-VIB M even possesses a three to four times higher $κ$ than that with light group-IVB M, due to its much stronger M-N and exterior Si-N bonds and thus one order of magnitude lower phonon scattering rates. Nevertheless, this abnormality could be traced to an interplay of certain basic vibrational properties including the bunching strength and flatness of acoustic branches and their nearby optical branches, which lie outside of the conventional guidelines by Slack. This work predicts high $κ$ of 2D MSi$_2$Z$_4$ for thermal management and provides microscopic insight into deciphering the anomalous $κ$ of layered 2D structures.

cond-mat.mtrl-sci↗

arXiv2021

Unraveling Ultrafast Photoionization in Hexagonal Boron Nitride

The non-linear response of dielectrics to intense, ultrashort electric fields has been a sustained topic of interest for decades with one of its most important applications being femtosecond laser micro/nano-machining. More recently, renewed interests in strong field physics of solids were raised with the advent of mid-infrared femtosecond laser pulses, such as high-order harmonic generation, optical-field-induced currents, etc. All these processes are underpinned by photoionization (PI), namely the electron transfer from the valence to the conduction bands, on a time scale too short for phononic motion to be of relevance. Here, in hexagonal boron nitride, we reveal that the bandgap can be finely manipulated by femtosecond laser pulses as a function of field polarization direction with respect to the lattice, in addition to the field's intensity. It is the modification of bandgap that enables the ultrafast PI processes to take place in dielectrics. We further demonstrate the validity of the Keldysh theory in describing PI in dielectrics in the few TW/cm2 regime.

physics.optics↗

arXiv2020

Dynamics for droplet-based electricity generators

The finding of droplet-based electricity generator (DEG), based on the moving boundary of electrical double layer, has triggered great research enthusiasm, and a breakthrough in instantaneous electric power density was achieved recently. However, the dynamic mechanism for such droplet-based electricity generators remains elusive, impeding optimization of the DEG for practical applications. Through comprehensive experiments, we developed a dynamic model of surface charge density that can explain the underlying mechanism for the DEGs. The spreading droplet in touch with the top electrode can be equivalently regarded as an additional part of the top plate of the DEG capacitor, and the change of droplet area causes the change of surface charge density of the plates, driving electrons to migrate between the two plates. The insight of the dynamic mechanism paves a way for optimal design and practical applications of DEGs

cond-mat.mtrl-sci↗

arXiv2018

Grain Boundaries in Chemical Vapor Deposited Atomically Thin Hexagonal Boron Nitride

Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with different crystallographic orientations. It is well known that the properties of materials largely depend on GB structures. Here, we carried out a systematic study on the GB structures in CVD-grown polycrystalline h-BN monolayer films by transmission electron microscope. Interestingly, most of these GBs are revealed to be formed via overlapping between neighboring grains, which are distinct from the covalently bonded GBs as commonly observed in other 2D materials. Further density functional theory (DFT) calculations show that the hydrogen plays an essential role in overlapping GB formation. This work provides an in-depth understanding of the microstructures and formation mechanisms of GBs in CVD-grown h-BN films, which should be informative in guiding the precisely controlled synthesis of large area single crystalline h-BN and other 2D materials.

cond-mat.mtrl-sci↗