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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 In2Se3monolayer 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-In2Se3with 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.

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 situhigh-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 π1SFs, 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.

Titanium dioxide (TiO2) nanowires (NWs) are usually considered to be brittle semiconductor materials, which limits their use in strain-related applications, even though they are already widely applied in various fields. Based on observations using an in situtransmission electron microscopy method, we find, for the first time, that individual crystalline TiO2NWs with a bronze phase (TiO2–B) can exhibit an ultralarge elastic bending strain of up to 18.7%. Using an in situatomic-scale study, the underlying mechanisms of the ultralarge bending deformation of TiO2–B NWs under the ⟨111⟩{100} system are revealed to be governed by lattice shear and rich dislocation movements; the lattice shearing is supported by numerical simulations. Locally, large-scale sheared lattices with a shear strain of up to 10.7% can be observed in a bent NW. It is believed that the large-scale lattice shearing deformation offers the NW the ability to absorb a large bending energy so that fast dislocation aggregation and propagation are avoided. Therefore, the TiO2–B NWs can endure an ultralarge bending strain without crack formation or amorphization. However, it is found that the lattice shear-governed bending mechanism is not applied in the ⟨010⟩{100} system. These results are able to provide more opportunities for the strain engineering of TiO2NWs and also help promote the potential applications of TiO2NW-based flexible devices.

Carbon nanothread (C-NTH) is a new ultrathin one-dimensional sp3carbon nanostructure, which exhibits promising applications in novel carbon nanofibers and nanocomposites. Recently, researchers have successfully developed a new alternative structure—ultrathin carbon nitride nanothread (CN-NTH). In this work, we investigate the mechanical properties of CN-NTHs through large-scale molecular dynamics simulations. Comparing with their C-NTH counterparts, CN-NTHs are found to exhibit a higher tensile and bending stiffness. In particular, because of the bond redistribution, the CN-NTHs in the polymer I group and tube (3,0) group are found to possess a higher failure strain than their C-NTH counterparts. However, the CN-NTH in the polytwistane group has a smaller failure strain compared with the pristine C-NTH. According to the atomic configurations, the presence of nitrogen atoms always leads to stress/strain concentrations for the nanothreads under tensile deformation. This study provides a comprehensive understanding of the mechanical properties of CN-NTHs, which should shed light on their potential applications such as fibers or reinforcements for nanocomposites.

Nanoscale mechanical resonator-based nanoelectromechanical systems have been reported with ultrahigh sensitivity, which are normally acquired from an ultravacuum environment at cryostat temperature. To facilitate their practical applications for gas sensing or bio-detection, it is critical to understand how the fluid (gas or liquid) environment will impact the resonance behaviors of the nanoresonator. This work reports a first-time comprehensive investigation on the influence of the N2gaseous environment on the resonance properties of carbon nanotube (CNT)-based mechanical resonator, through a combination of grand canonical Monte Carlo and large-scale molecular dynamics simulations. It is shown that the gaseous environment exerts a significant effect on the resonance properties of the CNT resonator through a dynamic desorption and readsorption process. Under the temperature of 100 K and the pressure of 1 bar, the displacement amplitude of the CNT resonator is found to experience a sharp reduction of about 82% within the first 90 ps vibration in the N2gaseous environment. Further, a large initial excitation is found to result in smaller adsorption and a reduced damping effect. For instance, when the excitation velocity amplitude increases from 2 to 8 Å/ps, the damping ratio shows more than 40% reduction. It is found that higher pressure leads to a smaller resonance frequency and enhanced damping effect, while higher temperature induces an increase in the resonance frequency but a decrease in the damping ratio. This work shows that the gaseous environment has a marked impact on the vibrational properties of nanoresonators, which should shed light on the application of mechanical nanoresonators in a fluid environment.

Inspired by recent experiments on the successful fabrication of monolayer Janus transition-metal dichalcogenides [Lu, A.-Y.; Nat. Nanotechnol.2017, 12, (8), 744and 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 C3vpoint 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.