Ferroelectric Domain and Switching Dynamics in Curved In2Se3: First-Principles and Deep Learning Molecular Dynamics Simulations.

Despite its prevalence in experiments, the influence of complex strain on material properties remains understudied due to the lack of effective simulation methods. Here, the effects of bending, rippling, and bubbling on the ferroelectric domains are investigated in an In2Se3 monolayer by density functional theory and deep learning molecular dynamics simulations. Since the ferroelectric switching barrier can be increased (decreased) by tensile (compressive) strain, automatic polarization reversal occurs in α-In2Se3 with a strain gradient when it is subjected to bending, rippling, or bubbling deformations to create localized ferroelectric domains with varying sizes. The switching dynamics depends on the magnitude of curvature and temperature, following an Arrhenius-style relationship. This study not only provides a promising solution for cross-scale studies using deep learning but also reveals the potential to manipulate local polarization in ferroelectric materials through strain engineering.

Exceptional Deformability of Wurtzite Zinc Oxide Nanowires with Growth Axial Stacking Faults.

To ensure reliability and facilitate the strain engineering of zinc oxide (ZnO) nanowires (NWs), it is significant to understand their flexibility thoroughly. In this study, single-crystalline ZnO NWs with rich axial pyramidal I (π1) and prismatic stacking faults (SFs) are synthesized by a metal oxidation method. Bending properties of the as-synthesized ZnO NWs are investigated at the atomic scale using an in situ high-resolution transmission electron microscopy (HRTEM) technique. It is revealed that the SF-rich structures can foster multiple inelastic deformation mechanisms near room temperature, including active axial SFs' migration, deformation twinning and detwinning process in the NWs with growth π1 SFs, and prevalent nucleation and slip of perfect dislocations with a continuous increased bending strain, leading to tremendous bending strains up to 20% of the NWs. Our results record ultralarge bending deformations and provide insights into the deformation mechanisms of single-crystalline ZnO NWs with rich axial SFs.

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization.

Inspired by recent experiments on the successful fabrication of monolayer Janus transition-metal dichalcogenides [ Lu , A.-Y. ; Nat. Nanotechnol. 2017 , 12 , ( 8 ), 744 and ferromagnetic VSe2 [ Bonilla , M. ; Nat. Nanotechnol. 2018 , 13 , ( 4 ), 289 ], we predict a highly stable room-temperature ferromagnetic Janus monolayer (VSSe) by density functional theory methods and further confirmed the stability by a global minimum search with the particle-swarm optimization method. The VSSe monolayer exhibits a large valley polarization due to the broken space- and time-reversal symmetry. Moreover, its low symmetry C3 v point group results in giant in-plane piezoelectric polarization. Most interestingly, a strain-driven 90° lattice rotation is found in the magnetic VSSe monolayer with an extremely high reversal strain (73%), indicating an intrinsic ferroelasticity. The combination of piezoelectricity and valley polarization make magnetic 2D Janus VSSe a tantalizing material for potential applications in nanoelectronics, optoelectronics, and valleytronics.

General existence of flexural mode doublets in nanowires targeting vectorial sensing applications.

Nanowires (NWs) are one of the fundamental building blocks for nanoscale devices, and have been frequently utilized as mechanical resonators. Earlier studies show that ultra-sensitive vectorial sensing toolkits can be fabricated by changing the flexural mode of NWs to oscillation doublets along two orthogonal directions. Based on in silico studies and the Timoshenko beam theory, this work finds that the dual orthogonal flexural mode of NWs can be effectively controlled through the proper selection of their growth direction. It is found that metallic NWs with a directional-independent shear modulus possess a single flexural mode. However, NWs with a directional-dependent shear modulus naturally exhibit flexural mode doublets, which do not disappear even with increasing slenderness ratio. Further studies show that such a feature generally exists in other NWs, such as Si NWs. Mimicking a pendulum configuration as used in NW-based scanning force microscopy, the cantilevered 110 Si NW demonstrates zeptogram mass resolution and a force sensitivity down to the order of 10-24 N Hz-1/2 (yN Hz-1/2) in both transverse directions. The findings in this work open up a new and facile avenue to fabricate 2D vectorial force sensors, which could enable ultra-sensitive and novel detection devices/systems for 2D effects, such as the anisotropy strength of atomic bonds.

Resolving the dynamic properties of entangled linear polymers in non-equilibrium coarse grain simulation with a priori scaling factors.

The molecular weight of polymers can influence the material properties, but the molecular weight at the experiment level sometimes can be a huge burden for property prediction with full-atomic simulations. The traditional bottom-up coarse grain (CG) simulation can reduce the computation cost. However, the dynamic properties predicted by the CG simulation can deviate from the full-atomic simulation result. Usually, in CG simulations, the diffusion is faster and the viscosity and modulus are much lower. The fast dynamics in CG are usually solved by a posteriori scaling on time, temperature, or potential modifications, which usually have poor transferability to other non-fitted physical properties because of a lack of fundamental physics. In this work, a priori scaling factors were calculated by the loss of degrees of freedom and implemented in the iterative Boltzmann inversion. According to the simulation results on 3 different CG levels at different temperatures and loading rates, such a priori scaling factors can help in reproducing some dynamic properties of polycaprolactone in CG simulation more accurately, such as heat capacity, Young's modulus, and viscosity, while maintaining the accuracy in the structural distribution prediction. The transferability of entropy-enthalpy compensation and a dissipative particle dynamics thermostat is also presented for comparison. The proposed method reveals the huge potential for developing customized CG thermostats and offers a simple way to rebuild multiphysics CG models for polymers with good transferability.

Supergravity-Steered Generic Manufacturing of Nanosheets-Embedded Nanocomposite Hydrogel with Highly Oriented, Heterogeneous Architecture.

Designing nanocomposite hydrogels with oriented nanosheets has emerged as a promising toolkit to achieve preferential performances that go beyond their disordered counterparts. Although current fabrication strategies via electric/magnetic force fields have made remarkable achievements, they necessitate special properties of nanosheets and suffer from an inferior orientation degree of nanosheets. Herein, a facile and universal approach is discovered to elaborate MXene-based nanocomposite hydrogels with highly oriented, heterogeneous architecture by virtue of supergravity to replace conventional force fields. The key to such architecture is to leverage bidirectional, force-tunable attributes of supergravity containing coupled orthogonal shear and centrifugal force field for steering high-efficient movement, pre-orientation, and stacking of MXene nanosheets in the bottom. Such a synergetic effect allows for yielding heterogeneous nanocomposite hydrogels with a high-orientation MXene-rich layer (orientation degree, f = 0.83) and a polymer-rich layer. The authors demonstrate that MXene-based nanocomposite hydrogels leverage their high-orientation, heterogeneous architecture to deliver an extraordinary electromagnetic interference shielding effectiveness of 55.2 dB at 12.4 GHz yet using a super-low MXene of 0.3 wt%, surpassing most hydrogels-based electromagnetic shielding materials. This versatile supergravity-steered strategy can be further extended to arbitrary nanosheets including MoS2, GO, and C3N4, offering a paradigm in the development of oriented nanocomposites.

Effect of nonaffine displacement on the mechanical performance of degraded PCL and its graphene composites: an atomistic investigation.

Evaluating the mechanical properties of biodegradable implants can be challenging for in situ experiments and time-consuming for materials with a slow degradation rate, such as polycaprolactone (PCL). In this work, the effects of chain scission and water erosion on the mechanical properties of degraded PCL are investigated by molecular dynamics simulation. The decrease of the mechanical performance is correlated with the increase of the nonaffine displacement during the degradation. The nonaffine squared displacements (NSD) during the tensile deformation are calculated by subtracting the affine squared displacements from the mean squared displacements. After chain scission, short polymer chains increase the NSD of the system and weaken the modulus of the polymer matrix. The effect of the NSD is also observed in a water erosion model. When the bond break ratio is less than 5%, PCL still maintains a well-entangled network, which constrains the diffusion of the water molecules, resulting in a higher modulus of the erosion model than the chain scission model at a low degradation rate. The effect of NSD is also found in the PCL/graphene composites. For the degraded polymer chains, the diffusion of PCL is constrained by the graphene network, and such an effect increases during the degradation. As a result, the addition of graphene nanosheets slows down the decreasing trend of Young's modulus. Such findings can also explain the size effect of the graphene reinforcement on the mechanical properties of the polymer composites. This work provides atomistic insights into the mechanical property evolution during polymer degradation, revealing the possibility of tuning the mechanical performance by controlling the diffusion, which could be beneficial for the design and lifetime prediction of degradable implants.

Effect of Fe-doping on bending elastic properties of single-crystalline rutile TiO2 nanowires.

Transition-metal-doping can improve some physical properties of titanium dioxide (TiO2) nanowires (NWs), which leads to important applications in miniature devices. Here, we investigated the elastic moduli of single-crystalline pristine and Fe-doped rutile TiO2 NWs using the three-point bending method, which is taken as a case study of impacts on the elastic properties of TiO2 NWs caused by transition-metal-doping. The Young's modulus of the pristine rutile TiO2 NWs decreases when the cross-sectional area increases (changing from 246 GPa to 93.2 GPa). However, the elastic modulus of the Fe-doped rutile NWs was found to increase with the cross-sectional area (changing from 91.8 GPa to 200 GPa). For NWs with similar geometrical size, the elastic modulus (156.8 GPa) for Fe-doped rutile NWs is 24% smaller than that (194.5 GPa) of the pristine rutile TiO2 NWs. The vacancies generated by Fe-doping are supposed to cause the reduction of elastic modulus of rutile TiO2 NWs. This work provides a fundamental understanding of the effects of transition-metal-doping on the elastic properties of TiO2 NWs.