Strain-induced Phase Transition Research Articles

Entanglement entropy and entanglement spectrum of Bi1−xSbx (1 1 1) bilayers

We study topological properties of Bi1−xSbx bilayers in the (1 1 1) plane using entanglement measures. Electronic structures are investigated within multi-orbital tight-binding model and structural stability is confirmed through first-principles calculations. The topologically non-trivial nature of the bismuth bilayer is proved by the presence of spectral flow in the entanglement spectrum. We consider topological phase transitions driven by a composition change x, an applied external electric field in Bi bilayers and strain in Sb bilayers. Composition- and strain-induced phase transitions reveal a finite discontinuity in the entanglement entropy. This quantity remains a continuous function of the electric field strength, but shows a finite discontinuity in the first derivative. We relate the difference in behavior of the entanglement entropy to the breaking of inversion symmetry in the last case.

B-site ordering and strain-induced phase transition in double-perovskite La2NiMnO6 films

The magnetic and electrical properties of complex oxide thin films are closely related to the phase stability and cation ordering, which demands that we understand the process-structure-property relationships microscopically in functional materials research. Here we study multiferroic thin films of double-perovskite La2NiMnO6 epitaxially grown on SrTiO3, KTaO3, LaAlO3 and DyScO3 substrates by pulsed laser deposition. The effect of epitaxial strains imposed by the substrate on the microstructural properties of La2NiMnO6 has been systematically investigated by means of advanced electron microscopy. It is found that La2NiMnO6 films under tensile strain exhibit a monoclinic structure, while under compressive strain the crystal structure of La2NiMnO6 films is rhombohedral. In addition, by optimizing the film deposition conditions a long-range ordering of B-site cations in La2NiMnO6 films has been obtained in both monoclinic and rhombohedral phases. Our results not only provide a strategy for tailoring phase stability by strain engineering, but also shed light on tuning B-site ordering by controlling film growth temperature in double-perovskite La2NiMnO6 films.

Molecular Dynamics Simulations of Strain-Induced Phase Transition of Poly(ethylene oxide) in Water.

We study the dilute aqueous solutions of poly(ethylene oxide) (PEO) oligomers that are subject to an elongating force dipole acting on both chain ends using atomistic molecular dynamics. By increasing the force, liquid-liquid demixing can be observed at room temperature far below the lower critical solution temperature. For forces above 35 pN, fibrillar nanostructures are spontaneously formed related to a decrease in hydrogen bonding between PEO and water. Most notable is a rapid decrease in the bifurcated hydrogen bonds during stretching, which can also be observed for isolated single chains. The phase-segregated structures display signs of chain ordering, but a clear signature of the crystalline order is not obtained during the simulation time, indicating a liquid-liquid phase transition induced by chain stretching. Our results indicate that the solvent quality of the aqueous solution of PEO depends on the conformational state of the chains, which is most likely related to the specific hydrogen-bond-induced solvation of PEO in water. The strain-induced demixing of PEO opens the possibility to obtain polymer fibers with low energy costs because crystallization starts via the strain-induced demixing in the extended state only.

A super-stretchable boron nanoribbon network.

We have studied the mechanical properties of a two-dimensional (2D) boron nanoribbon network (BNRN) subjected to a uniaxial or a biaxial tensile strain using first principles calculations. The results show that the 2D BNRN is super-stretchable. The critical tensile strains of the BNRN in the χ-h1 phase along the a- and b-directions are 0.51 and 0.41, respectively, and that for the biaxial strain reaches an ultrahigh value of 0.84. By analyzing the B-B interatomic distance, coordination number and charge distribution, it is found that with increasing biaxial tensile strain, the χ-h1 BNRN undergoes two structural phase transitions, which are characterized by breaking of the B-B bonds and the partial transformation of the nanoribbon-like structures into chain-like structures. The strain-induced phase transitions significantly reduce the strain energy. We also discuss the elastic constants, Young's modulus, shear modulus, and Poisson's ratios. The super-stretchable and flexible mechanical properties of the BNRNs, together with their superior transport properties, make BNRNs useful in a wide range of applications in nanoscale electronic devices.

Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations

The structural properties, energetics, and polarizations of perovskite-based thin-film oxide systems are computed as a function of biaxial strain state and epitaxial orientation, employing an automated computational workflow based on density functional theory. A total of 14 compositions are considered, of the form $\mathit{AB}{\mathrm{O}}_{3}$, with $A$ = Ba, K, Na, Pb, and Sr and $B$ = Hf, Sn, Ti, Zr, Nb, Ta, and V site cations chosen to yield tolerance factors with values ranging between 0.95 and 1.1. Three biaxial strain states corresponding to epitaxial growth of (100)-, (110)-, and (111)-oriented films are considered, with misfit strains ranging between $\ensuremath{-}4%$ to 4%. Results are presented for the series of perovskite-derived phases, and their corresponding symmetries, which are energetically favorable as a function of misfit strain, along with their corresponding equilibrium atomic positions, lattice parameters, and electric polarizations. The results demonstrate robust trends of in-plane polarization enhancement under tensile strain for all epitaxial orientations, and out-of-plane polarization enhancement with compression for the (100)- and (110)-oriented films. Strains corresponding to the (111)-growth orientation lead to a wider variety of out-of-plane polarization behavior, with ${\mathrm{BaTiO}}_{3}$ showing anomalous diminishing polarization with compression. Epitaxial orientation is shown to have a strong effect on the nature of strain-induced phase transitions, with (100)-oriented systems tending to have smooth, second-order transitions and (110)- and (111)-oriented systems more commonly exhibiting first-order transitions. The significance of this effect for device applications is discussed, and a number of systems are identified as potentially interesting for ferroelectric thin-film applications based on energetic stability and polarization behavior. Analysis of polarization behavior across different orientations reveals distinct groups into which compositions can be organized, some of which have polarization dependencies on misfit strain that have not been reported previously.

Artificial gravity field, astrophysical analogues, and topological phase transitions in strained topological semimetals

Effective gravity and gauge fields are emergent properties intrinsic for low-energy quasiparticles in topological semimetals. Here, taking two Dirac semimetals as examples, we demonstrate that applied lattice strain can generate warped spacetime, with fascinating analogues in astrophysics. Particularly, we study the possibility of simulating black-hole/white-hole event horizons and gravitational lensing effect. Furthermore, we discover strain-induced topological phase transitions, both in the bulk materials and in their thin films. Especially in thin films, the transition between the quantum spin Hall and the trivial insulating phases can be achieved by a small strain, naturally leading to the proposition of a novel piezo-topological transistor device. Possible experimental realizations and analogue of Hawking radiation effect are discussed. Our result bridges multiple disciplines, revealing topological semimetals as a unique table-top platform for exploring interesting phenomena in astrophysics and general relativity; it also suggests realistic materials and methods to achieve controlled topological phase transitions with great potential for device applications.

Lateral topological crystalline insulator heterostructure

The emergence of lateral heterostructures fabricated by two-dimensional building blocks brings many exciting realms in material science and device physics. Enriching available nanomaterials for creating such heterostructures and enabling the underlying new physics is highly coveted for the integration of next-generation devices. Here, we report a breakthrough in lateral heterostructure based on the monolayer square transition-metal dichalcogenides MX2 (M = W, X = S/Se) modules. Our results reveal that the MX2 lateral heterostructure (1S-MX2 LHS) can possess excellent thermal and dynamical stability. Remarkably, the highly desired two-dimensional topological crystalline insulator phase is confirmed by the calculated mirror Chern number . A nontrivial band gap of 65 meV is obtained with SOC, indicating the potential for room-temperature observation and applications. The topologically protected edge states emerge at the edges of two different nanoribbons between the bulk band gap, which is consistent with the mirror Chern number. In addition, a strain-induced topological phase transition in 1S-MX2 LHS is also revealed, endowing the potential utilities in electronics and spintronics. Our predictions not only introduce new member and vitality into the studies of lateral heterostructures, but also highlight the promise of lateral heterostructure as appealing topological crystalline insulator platforms with excellent stability for future devices.

High dielectric constant associated with the strain-induced phase transition of an ordered assembly of BaTiO3 nanocubes under three-dimensional clamping

Numerical calculations of the Gibbs function for an ordered assembly of BaTiO3 nanocubes (nanocrystals) under three-dimensional clamping have revealed that the phase transition from a tetragonal to cubic crystal structure can take place at room temperature at some misfit strain associated with a tilt angle of the attached nanocubes. The phase transition is second-order due to the three-dimensional clamping. Near and at the phase transition, the dielectric constant becomes extremely high owing to the second-order transition. This is considered to be the reason for the high dielectric constant of an assembly at room temperature, which has been experimentally observed. An ordered assembly of BaTiO3 nanocubes under rigid three-dimensional clamping is a completely different system from the normal nanocrystalline (polycrystalline) BaTiO3 ceramics under elastic clamping and from a BaTiO3 epitaxial thin film under two-dimensional clamping.

Surface-state spin textures in strained bulk HgTe: Strain-induced topological phase transitions

The opening of a band gap due to compressive uniaxial strain renders bulk HgTe a strong three-dimensional topological insulators with protected gapless surface states at any surface. By employing a six-band k.p model, we determine the spin textures of the topological surface states of strained HgTe using their close relations with the mirror Chern numbers of the system and the orbital composition of the surface states. We show that at surfaces with C2v point group symmetry an increase in the strain magnitude triggers a topological phase transition where the winding number of the surface state spin texture is flipped while the four topological invariants characterizing the bulk band structure of the material are unchanged.

Strain-induced topological phase transition at zigzag edges of monolayer transition-metal dichalcogenides

The effect of strain in zigzag ribbons of monolayer transition-metal dichalcogenides with induced superconductivity is studied using a minimal 3-band tight-binding model. The unstrained system shows a topological phase with Majorana zero modes localized at the boundaries of the one-dimensional (1D) zigzag edges. By direct inspection of the spectrum and wave functions we examine the evolution of the topological phase as an in-plane, uniaxial deformation is imposed. It is found that strain shifts the energy of 1D edge states, thus causing a topological phase transition which eliminates the Majorana modes. For realistic parameter values, we show that the effect of strain can be changed from completely destructive -- in which case a small built in strain is enough to destroy the topological phase -- to a situation where strain becomes an effective tuning parameter which can be used to manipulate Majorana zero modes. These two regimes are accessible by increasing the value of the applied Zeeman field within realistic values. We also study how strain effects are affected by the chemical potential, showing in particular how unwanted effects can be minimized. Finally, as a cross-check of the obtained results, we reveal the connection between 1D Majorana zero modes in the zigzag edge and the multi-band Berry phase, which serves as a topological invariant of this system.

Substitution- and strain-induced magnetic phase transition in iron carbide

Cementite-type carbides are of interest for magnetocaloric applications owing to their temperature- or pressure-induced magnetic phase transition. Here, using first-principles calculations, we investigate the magnetism and the magnetic phase transition in iron carbide (Fe3C) with the substitution of Cr atoms at Fe sites with the strain effect. The presence of Cr atoms is found to give rise to a second-order magnetic phase transition from a ferromagnetic phase for Fe3C to a nonmagnetic phase in chromium carbide (Cr3C).While the ternary Fe2CrC and Cr2FeC compounds prefer the ferrimagnetic ground state, the magnitudes of both the Fe and Cr spin moments, which are antiparallel in orientation, decrease as x increases in Fe3-xCrxC (x = 0, 1, 2, and 3). Furthermore, the fixed spin-moment calculations indicate that the magnetization of Fe3-xCrxC compounds can be delicately altered via the strain effect and that the magnetic-nonmagnetic phase transition occurs at an early stage of Cr substitution, x = 2.

Strain-induced topological phase transition in phosphorene and in phosphorene nanoribbons

Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB Hamiltonian that includes the spin-orbit interaction for bulk phosphorene. Applying a compressive biaxial in-plane strain and perpendicular tensile strain in ranges where the structure is still stable leads to a topological phase transition. We also examine the influence of strain on zigzag phosphorene nanoribbons (zPNRs) and the formation of the corresponding protected edge states when the system is in the topological phase. For zPNRs up to a width of 100 nm the energy gap is at least three orders of magnitude larger than the thermal energy at room temperature.

Strain-Induced Isostructural and Magnetic Phase Transitions in Monolayer MoN2

The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means, i.e., by a moderate biaxial strain, in the newly discovered MoN2 two-dimensional (2D) material. On the basis of first-principles calculations, we predict that as the lattice parameter is increased under strain, there exists an isostructural phase transition at which the N-N distance has a sudden drop, corresponding to the transition from a N-N nonbonding state to a N-N single bond state. Remarkably, the bonding change also induces a magnetic phase transition, during which the magnetic moments transfer from the N(2p) sublattice to the Mo(4d) sublattice; meanwhile, the type of magnetic coupling is changed from ferromagnetic to antiferromagnetic. We provide a physical picture for understanding these striking effects. The discovery is not only of great scientific interest in exploring unusual phase transitions in low-dimensional systems, but it also reveals the great potential of the 2D MoN2 material in the nanoscale mechanical, electronic, and spintronic applications.

Microstructure and Mechanical Behavior of X90 Bend Using Local Induction Bending

The microstructure and mechanical properties was studied for API (American Petroleum Institute) X90 pipeline steel bend, which was formed by local induction heat. It was found that X90 pipeline steel parent microstructure consisted of quasi-polygonal ferrite, granular bainite and a small amount of M/A constituents, which provided a good mechanical property. The yield strength, tensile strength, and yield ratio was 786, 876 MPa, 0.90, respectively. After local induction bending, strain-induced phase transition behavior occurred within the deformation zone. The neutral axis position was almost free from force, for quenching-tempering microstructure with small grains. Compared to the parent pipe, the strength decreased after local induction bending. At −10 °C, the Charpy impact absorbed energy was higher, which showed good toughness. In addition, the ductile–brittle transition temperature was studied during −20 ~ −40 °C in outer arc side. At −60 °C, the impact absorbed energy was 27 J, which was not suitable for a pipeline.

The epitaxial growth and interfacial strain study of VO2/MgF2 (001) films by synchrotron based grazing incidence X-ray diffraction

High quality VO2 films with different thickness were epitaxially grown on MgF2 (001) substrates by oxide molecular beam epitaxy method. The evolution of interfacial strain was investigated by synchrotron based grazing incidence X-ray diffraction. By adjusting the incidence angles, the penetration depth of X-ray in VO2 film could be controlled and the thickness-depend lattice distortion in the epitaxial VO2 film was investigated. Due to the lattice mismatching, the pronounced tensile strain was observed in ultra-thin VO2 film. As the film thickness increasing, the interfacial strain relaxed gradually and became fully relaxed for thick VO2 films. Combined with the electric transport measurement, it was revealed that the phase transition temperature of ultra-thin VO2 film decreased greatly. The effect of interfacial strain induced phase transition modulation and the intrinsic mechanism was systematically discussed.

Stacked bilayer phosphorene: strain-induced quantum spin Hall state and optical measurement.

Bilayer phosphorene attracted considerable interest, giving a potential application in nanoelectronics owing to its natural bandgap and high carrier mobility. However, very little is known regarding the possible usefulness in spintronics as a quantum spin Hall (QSH) state of material characterized by a bulk energy gap and gapless spin-filtered edge states. Here, we report a strain-induced topological phase transition from normal to QSH state in bilayer phosphorene, accompanied by band-inversion that changes number from 0 to 1, which is highly dependent on interlayer stacking. When the bottom layer is shifted by 1/2 unit-cell along zigzag/armchair direction with respect to the top layer, the maximum topological bandgap 92.5 meV is sufficiently large to realize QSH effect even at room-temperature. An optical measurement of QSH effect is therefore suggested in view of the wide optical absorption spectrum extending to far infra-red, making bilayer phosphorene a promising candidate for opto-spintronic devices.

Strain-induced structural phase transition, ferromagnetic and optical properties of Bi1−xTbxFeO3 thin films

In this paper, we report on the structural phase transition, surface morphologies, ferromagnetic and optical properties that have been observed in Bi1−xTbxFeO3 (BTFO) thin films with (x = 0, 0.03, 0.06 and 0.09). X-ray diffraction (XRD) indicated that all the films have a single phase with rhombohedral structure and exhibit gradual transition behavior to pseudo-tetragonal structure with the increase of x, the strain values were estimated to be 0.1–0.8, depending on composition. A possible mechanism, strain-induced structural phase transition, is discussed. The micro-Raman spectroscopy analysis was in good agreement with structural phase transition verified by the XRD patterns. Moreover, with an increase in Tb3+ ions from x = 0–0.06, the saturation magnetization of the BTFO thin films shows a linear increase, which is mainly due to the Tb3+ ions. However, a sharp increase emerges with x from 0.06 to 0.09, the phase transition mainly dominates the higher ferromagnetism in BTFO films. Moreover, BTFO films with x > 0 exhibit a lower band-gap than that with x = 0, originating from local rhombohedral to pseudo-tetragonal structure transition. These results are helpful for a deeper understanding of structural transition, magnetic, and optical properties in perovskite oxides and show the potential roles, which such materials can play in multiferroic applications and solar energy devices.

Strain-induced crystallization of polyimide fibers containing 2-(4-aminophenyl)-5-aminobenzimidazole moiety

Structural evolution induced by cyclization reaction and heat-drawing of polyimide (PI) fibers containing the 2-(4-aminophenyl)-5-aminobenzimidazole moiety was studied by means of synchrotron radiation wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS). WAXD results indicate that the drawing process induces an increase in the crystallinity and crystal orientation of PI fibers, leading to improvement of the mechanical properties. SAXS results reveal that lamellar structures formed upon heat-drawing. A mechanism for strain-induced phase transitions has been proposed to correlate the structural information with WAXD/SAXS patterns. Dynamic mechanical analysis (DMA) of the obtained fibers shows an obvious α relaxation process above room temperature, which is found to be crystallinity dependent, the intensity of tan δ decreases significantly after heat-drawing. The stretched fiber exhibits a negative value of the linear coefficient of thermal expansion (CTE), while the unstretched PI fiber exhibits a positive value. Moreover, heat-drawing increases the thermal stability of the prepared fibers. These improvements may be related to the aggregation structure of the high performance fibers.

Spatial mapping of focused surface acoustic waves in the investigation of high frequency strain induced changes

The field of straintronics, in which strain is used to drive phase transitions, ordering and structural changes, has conventionally been limited to dc or low frequency strain. High frequency large strains, which have the potential to serve as a high frequency trigger of strain sensitive physical phenomena, can be generated using focused surface acoustic waves, which produce two dimensional standing strain waves with very high strain at the elliptical focus. Here, the strain standing wave pattern generated by a focused surface acoustic wave is mapped and quantified as a function of voltage and frequency with high spatial resolution. A knife-edge optical reflection method is used to map the strain standing wave pattern generated by a 87.95 MHz annular interdigital transducer on 128° Y-Cut LiNbO3. Subsequent to strain mapping, ferromagnetic Co/Pt multilayers nanostructures are lithographically patterned within the high strain region for preliminary measurements of magnetization changes arising from high frequency fast strain. The knife edge technique is simple, results in excellent spatial resolution and is fully compatible with other optical measurements, such as focused magneto-optic Kerr measurements, while maintaining spatial information. This ability to accurately and reproducibly determine the position of maximum strain and to lock onto a specific strain region is an important step in the investigation of the effects of high frequency strain on thin film materials, which range from magnetic reorientations to strain induced phase transitions.

Strain-induced magnetic phase transition inSrCoO3−δthin films

It has been well established that both in bulk at ambient pressure and for films under modest strains, cubic SrCoO$_{3-\delta}$ ($\delta < 0.2$) is a ferromagnetic metal. Recent theoretical work, however, indicates that a magnetic phase transition to an antiferromagnetic structure could occur under large strain accompanied by a metal-insulator transition. We have observed a strain-induced ferromagnetic to antiferromagnetic phase transition in SrCoO$_{3-\delta}$ films grown on DyScO$_3$ substrates, which provide a large tensile epitaxial strain, as compared to ferromagnetic films under lower tensile strain on SrTiO$_3$ substrates. Magnetometry results demonstrate the existence of antiferromagnetic spin correlations and neutron diffraction experiments provide a direct evidence for a G-type antiferromagnetic structure with Ne\'el temperatures between $T_N \sim 135\,\pm\,10\,K$ and $\sim 325\,\pm\,10\,K$ depending on the oxygen content of the samples. Therefore, our data experimentally confirm the predicted strain-induced magnetic phase transition to an antiferromagnetic state for SrCoO$_{3-\delta}$ thin films under large epitaxial strain.