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To design smart microwave-absorbing materials (MAMs), it is essential to adjust the corresponding electrical conductivity and dielectric parameters according to variable conditions. However, it is still challenging to concurrently adjust the effective absorbing intensity and frequency range in MAMs due to their interdependent constraints. Here, we developed intelligent MAMs by incorporating core–shell structure vanadium dioxide @ polydopamine (VO2@PDA) powders as polarization loss units, while the subwavelength-sized reduced graphene oxide microspheres (RGOms) were used as conduction loss units. When the temperature is higher than the metal–insulator phase transition temperature of the insulator state VO2 (M), the corresponding metal state VO2 (R) could be produced, which, therefore, contributes to an enhanced interfacial polarization loss due to the significant electrical performance differences between the VO2 (R) and the PDA shell. As an optimized result, the changes of the effective absorption frequency band (▵EAF) and reflection loss (▵RL) of the RV3 composite could be approximately 1.5 GHz and 24 dB, respectively, attributable to the phase transition of VO2. This study provides a novel approach for the adjustment of electromagnetic responses based on dynamic interfacial polarization performance, which offers broader prospects for developing next-generation smart electromagnetic absorption devices with both reversible microwave absorption frequency range and intensities. [ABSTRACT FROM AUTHOR]

The layered charge density wave (CDW) phase transition material 1T-TaS 2 has garnered significant attention due to its modulable bandgap and electrical transport properties. These unique properties make 1T-TaS 2 highly promising for applications in fields such as optoelectronic devices and microstructure physics devices. In various micro-/nanodevices made from quasi-two-dimensional 1T-TaS 2 , it is often utilized in thin layers, making the understanding of its frictional properties crucial for practical applications. However, the layer-dependent frictional properties of 1T-TaS 2 have not been thoroughly investigated. In this article, we examine the CDW phase transition between the nearly commensurate (NCCDW) and commensurate (CCDW) phases in 1T-TaS 2 around 183 K using atomic force microscopy, focusing on the number of layers in the samples. Our results indicate that for thicker samples with more than approximately 17 layers, a friction peak is observed during the NCCDW–CCDW phase transition. In contrast, thinner samples do not exhibit this friction peak, and their friction continuously increases as the temperature decreases. This behavior is attributed to the suppressed NCCDW–CCDW phase transition in thinner samples. These results enhance our understanding of the frictional behavior of 1T-TaS 2 in the context of micro-/nano-electromechanical systems. Furthermore, our observations offer a straightforward method to identify the NCCDW–CCDW phase transition, providing an alternative to traditional, more complex techniques such as electrical resistance measurements and Raman spectroscopy. [ABSTRACT FROM AUTHOR]

YxAl1 − xN in its wurtzite phase has been identified as a prospective wide bandgap semiconductor and a promising competitor of ScxAl1 − xN in application devices. Notwithstanding theoretical predictions of the high stability of YxAl1 − xN in the wurtzite structure even at high alloy concentrations, experimental studies have revealed significant challenges in achieving the requisite high concentration films. This study demonstrates that strain is an effective parameter on the growth of wurtzite YxAl1 − xN, which can be tuned by engineering growth methods, such as the introduction of different buffer layers. Conversely, difficulties have been encountered in achieving Y concentrations above x = 0.4, despite the incorporation of Y atoms into the layers, with the formation of amorphous structures occurring prior to the predicted structural phase transition to the rock salt crystal. A comprehensive grasp of the structural characteristics of YxAl1 − xN thin films offers invaluable insight that will prove to be beneficial for future research on this material system. [ABSTRACT FROM AUTHOR]

This study investigates the compound system Mn5−xZnxGe3 (x = 0.1, 0.2, and 0.3) through experimental investigations and theoretical calculations. Zn doping lowers the Curie temperature and magnetic entropy change of Mn5−xZnxGe3 alloys. Analysis of phenomenological curves, including Landau theories, normalized curves, and Arrott curves during the study of isothermal magnetization curves, reveals a second-order phase transition in this system. Through an extensive investigation of critical behavior using critical isotherm curves and the Kouvel–Fisher (KF) method, the consistency and reliability of these critical indices are validated by the prediction of the scaling theory in the critical region. By scaling the dependence of |ΔSM| on M and applying crucial exponen21t values, an efficient new approach is utilized to calculate the spontaneous magnetization that agrees well with the values deduced from the KF method. Additionally, first-principles calculations reveal that the Mn atoms' 3d orbitals are more significantly close to the Fermi energy level, with Zn doping generally reducing both the electronic density of states and the total magnetic moment of the Mn 3d orbitals. Consequently, the introduction of Zn leads to a decrease in the Mn–Mn atom exchange coupling, resulting in a deterioration of the total exchange interaction. This phenomenon also explains the decrease in the Curie temperature TC due to Zn doping, aligning with experimental observations. [ABSTRACT FROM AUTHOR]

The wettability of SiO2 surfaces, crucial for understanding the phase transition processes of water, remains a topic of significant controversy in the literature due to uncertainties in experiments. Molecular dynamics (MD) simulations offer a promising avenue for elucidating these complexities, yet studies specifically addressing water contact angles on hydrophilic and hydrophobic SiO2 surfaces at sub-ambient temperatures are notably absent. In this study, we experimentally measured water contact angles of hydrophilic and hydrophobic SiO2 surfaces at ambient temperature and employed MD to investigate water contact angles on Q3, Q3/Q4, and Q4 SiO2 surfaces across temperatures ranging from 220 to 300 K. We investigated the effects of the distribution of hydroxyl groups, droplet size, and hydroxyl density and found that the hydroxyl density had the largest impact on contact angle. Moreover, hydrogen bond analysis uncovered enhanced water affinities of Q3 and Q3/Q4 SiO2 surfaces at lower temperatures, and the spreading rate of precursor films reduced with decreasing temperature. This comprehensive study sheds light on the intricate interaction between surface properties and water behavior, promoting our understanding of the wettability of SiO2 surfaces. [ABSTRACT FROM AUTHOR]

The layered charge density wave (CDW) phase transition material 1T-TaS 2 has garnered significant attention due to its modulable bandgap and electrical transport properties. These unique properties make 1T-TaS 2 highly promising for applications in fields such as optoelectronic devices and microstructure physics devices. In various micro-/nanodevices made from quasi-two-dimensional 1T-TaS 2 , it is often utilized in thin layers, making the understanding of its frictional properties crucial for practical applications. However, the layer-dependent frictional properties of 1T-TaS 2 have not been thoroughly investigated. In this article, we examine the CDW phase transition between the nearly commensurate (NCCDW) and commensurate (CCDW) phases in 1T-TaS 2 around 183 K using atomic force microscopy, focusing on the number of layers in the samples. Our results indicate that for thicker samples with more than approximately 17 layers, a friction peak is observed during the NCCDW–CCDW phase transition. In contrast, thinner samples do not exhibit this friction peak, and their friction continuously increases as the temperature decreases. This behavior is attributed to the suppressed NCCDW–CCDW phase transition in thinner samples. These results enhance our understanding of the frictional behavior of 1T-TaS 2 in the context of micro-/nano-electromechanical systems. Furthermore, our observations offer a straightforward method to identify the NCCDW–CCDW phase transition, providing an alternative to traditional, more complex techniques such as electrical resistance measurements and Raman spectroscopy. [ABSTRACT FROM AUTHOR]

We present a novel simulation approach combined with pulsed laser experiments, spectroscopic ellipsometry, and Raman spectroscopy to comprehensively analyze phase transformation dynamics in thin films. The simulations apply to any thin film stack and incorporate critical factors, such as thin film interference, heat transfer, and temperature-dependent optical properties during heating and melting. As a case study, we investigate the picosecond laser-induced amorphization of antimony sulfide (Sb2S3) thin films, a promising alternative to traditional phase-change materials in photonic applications to validate the simulation model. The computational efficiency of our simulations enables not only the investigation of the laser-induced phase transformation but also the optimization of key process parameters and parameter fitting. The simulations identified optimal film thickness and laser fluence parameters that maximize energy efficiency, melting effectiveness, and quenching rate while ensuring high reflectivity contrast between the amorphous and crystalline states. By constructing a wide-ranging, high-resolution parameter map of the laser fluence and film thickness dependence of the melting process, we demonstrate how this model guides the understanding of phase transformation dynamics. Raman spectroscopy confirms the polycrystalline to amorphous transition of Sb2S3 and provides a semiquantitative estimate of the amorphous fraction as a function of laser fluence, which is qualitatively consistent with the simulation predictions of the model. The open-source simulation framework, experimentally validated, provides valuable insights into laser-induced amorphization dynamics in Sb2S3 and related phase-change material thin films, enabling rapid optimization of photonic devices. [ABSTRACT FROM AUTHOR]

The stability of perovskite materials is profoundly influenced by the presence of moisture in the surrounding environment. While it is well-established that water triggers and accelerates the black–yellow phase transition, leading to the degradation of the photovoltaic properties of perovskites, the underlying microscopic mechanism remains elusive. In this study, we employ classical molecular dynamics simulations to examine the role of water molecules in the yellow–black phase transition in a typical inorganic metal halide perovskite, CsPbI3. We have demonstrated, through interfacial energy calculations and classical nucleation theory, that the phase transition necessitates a crystal–amorphous–crystal two-step pathway rather than the conventional crystal–crystal mechanism. Simulations for CsPbI3 nanowires show that water molecules in the air can enter the amorphous interface between the black and yellow regions. The phase transition rate markedly increases with the influx of interfacial water molecules, which enhance ion diffusivity by reducing the diffusion barrier, thereby expediting the yellow–black phase transition in CsPbI3. We propose a general mechanism through which solvent molecules can greatly facilitate phase transitions that otherwise have prohibitively high transition energies. [ABSTRACT FROM AUTHOR]

The elastic moduli and mechanical properties at the onset of crack in nanocrystalline and nanoporous (Ni, Fe)Cr2O4 compounds with a spinel structure are investigated by molecular dynamics simulations. The polycrystalline structures generated contain nanograins from 2.5 to 30 nm in diameter. These structures are representative of the internal corrosion layer in nickel-based alloys. These simulations enabled us to establish the evolution of elastic moduli as a function of the composition, porosity, and grain size of the polycrystals. From this evolution, the initial database for the elastic properties of corrosion layers based on von Bertalanffy growth functions was determined. The onset of crack in polycrystals is also investigated via uniaxial tensile and shear deformation. Under shear deformation, flow stress as a function of grain size follows normal and inverse Hall–Petch regimes. The regime change occurs for grain sizes around 10 nm. For grain sizes under this threshold, shear banding involving collective translation and rotation of nanograins dominates the plastic deformation. For grain sizes greater than 10 nm, phase transition inside grains from a spinel to a post-spinel-like structure is observed as well. In that case, phase transition dominates the plastic deformation. Under uniaxial tensile deformation, intergranular decohesion occurs. The general law as a function of grain size for toughness, which is the material's capacity to absorb elastic and plastic energy prior to failure, is also established. [ABSTRACT FROM AUTHOR]

Non-additive mixing plays a key role in the properties of molecular fluids and solids. In this work, the potential for athermal order–disorder phase transitions is explored in non-additive binary colloidal nanoparticles that form substitutionally ordered compounds, namely, for equimolar mixtures of octahedra + spheres, which form a CsCl lattice compound, and cubes + spheres, which form a NaCl crystal. Monte Carlo simulations that target phase coexistence conditions were used to examine the effect on compound formation of varying degrees of negative non-additivity created by component size asymmetry and by size-tunable indentations in the polyhedra's facets, intended to allow the nestling of neighboring spheres. Our results indicate that the stabilization of the compound crystal requires a relatively large degree of negative non-additivity, which depends on particle geometry and the packing of the relevant phases. It is found that negative non-additivity can be achieved in mixtures of large spheres and small cubes having no indentations and lead to the athermal crystallization of the NaCl lattice. For similarly sized components, athermal congruent transitions are attainable and non-additivity can be generated through indentations, especially for the cubes + spheres system. Increasing indentation leads to lower phase coexistence free energy and pressure in the cubes + spheres system but has the opposite effect in the octahedra + spheres system. These results indicate a stronger stabilizing effect on the athermal compound phase by the cubes' indentations, where a deeper nestling of the spheres leads to a denser compound phase and a larger reduction in the associated pressure-volume free-energy term. [ABSTRACT FROM AUTHOR]

Sound speed measurements in shock compressed solids have long been valuable for the development of equations of state at extreme conditions, shock-induced phase transformations, and a comprehensive characterization of the thermophysical response of high-pressure standards. We present results from plate impact experiments to 190 GPa to determine the longitudinal sound speed in copper—an important high-pressure standard. Surprisingly, the sound speeds determined using the two most common experimental techniques—the front surface impact (FSI) approach and the release wave overtake (RWO) approach—diverge significantly for stresses greater than ∼100 GPa. Further analyses, including numerical simulations, show that the FSI experiments provide the correct sound speeds and that fundamental assumptions underlying the RWO method are likely violated due to the complex release response of shock compressed copper. The sound speeds determined using the FSI approach provide for a more accurate high-pressure description of copper in dynamic compression experiments. The present findings are in contrast to the results for shock compressed silver [Wallace et al., Phys. Rev. B 104, 214106 (2021)], where both methods provided consistent sound speed results. Thus, the findings presented here demonstrate the need to experimentally verify the validity of the RWO method on a case-by-case basis. Finally, we note that even at the high stresses in the present work, the copper unloading response shows a time-dependent, quasielastic response often observed in metals at lower stresses. [ABSTRACT FROM AUTHOR]

In the present study, an ab initio molecular dynamics (AIMD) method was employed to investigate the effect of electronic excitation on the micro-structural evolution of 3C-SiC, TiC, and ZrC. The AIMD results demonstrated that electron excitation induces a crystalline-to-amorphous phase transition in all carbide compounds. The determined threshold electronic excitation concentration for 3C-SiC, TiC, and ZrC at 300 K is 4.06%, 5.28%, and 4.26%, respectively. The mean square displacement of C atoms is larger than those of Si, Zr, and Ti atoms, which results from the smaller atomic mass of the C atom. These results indicate that the structural amorphization of 3C-SiC, TiC, and ZrC is primarily attributed to the displacement of C atoms. It is noted that amorphization induced by electronic excitation represents a solid–solid transition rather than a solid–liquid transition. It is further verified that the ⟨ Si − C ⟩ bond is a covalent characteristic, whereas the ⟨ Ti − C ⟩ or ⟨ Zr − C ⟩ bond is a mixture of ionic, metallic, and covalent characteristics, which may lead to different radiation tolerances of carbide compounds. The present results suggest that electronic excitation may contribute to the structural amorphization of carbides under low- or medium-energy electron and ion irradiation, and advance the fundamental comprehension of the radiation resistances of carbide compounds. [ABSTRACT FROM AUTHOR]

Differential scanning calorimetry data for samples of a 52 year old plutonium alloy with 3.3 at. % Ga that were heated beyond the melting point is analyzed using transition state theory to find activation energies for the δ to ɛ and ɛ to liquid phase transitions. A Bayesian statistical method involving a Gaussian process model is used to find mean values and confidence intervals for the activation energies. The activation energy for the δ to ɛ phase transition increases by 3.3 ± 3.8% per decade, relative to the case when all age related plutonium lattice point defects have been removed through annealing. The corresponding increase in activation energy for the ɛ to liquid transition is shown to be 7.1 ± 1.8% per decade. It is postulated that the change in activation energy with age for both phase transitions is caused, in part, by the accumulation of the same type of lattice point defects associated with the observed increase in elastic bulk modulus over time. [ABSTRACT FROM AUTHOR]

In this work, we study the nucleation of quasicrystals from liquid or periodic crystals by developing an efficient order–order phase transition algorithm, namely, the nullspace-preserving saddle search method. In particular, we focus on nucleation and phase transitions of the decagonal quasicrystal (DQC) based on the Lifshitz–Petrich model. We present the nucleation path of DQC from the liquid and demonstrate one- and two-stage transition paths between DQC and periodic crystals. We provide a perspective of the group–subgroup phase transition and nucleation rates to understand the nucleation and phase transition mechanisms involving DQC. These results reveal the one-step and multi-step modes of symmetry breaking or recovery in the phase transition from DQC, where the multi-step modes are more probable. [ABSTRACT FROM AUTHOR]

The molecular mechanisms of water's unique anomalies are still debated upon. Experimental challenges have led to simulations suggesting a liquid–liquid (LL) phase transition, culminating in the supercooled region's LL critical point (LLCP). Computational expense, small system sizes, and the reliability of water models often limit these simulations. We adopt the CVF model, which is reliable, transferable, scalable, and efficient across a wide range of temperatures and pressures around ambient conditions. By leveraging the timescale separation between fast hydrogen bonds and slow molecular coordinates, the model allows a thorough exploration of the metastable phase diagram of liquid water. Using advanced numerical techniques to bypass dynamical slowing down, we perform finite-size scaling on larger systems than those used in previous analyses. Our study extrapolates thermodynamic behavior in the infinite-system limit, demonstrating the existence of the LLCP in the 3D Ising universality class in the low-temperature, low-pressure side of the line of temperatures of maximum density, specifically at TC = 186 ± 4 K and PC = 174 ± 14 MPa, at the end of a liquid–liquid phase separation stretching up to ∼200 MPa. These predictions align with recent experimental data and sophisticated models, highlighting that hydrogen bond cooperativity governs the LLCP and the origin of water anomalies. We also observe substantial cooperative fluctuations in the hydrogen bond network at scales larger than 10 nm, even at temperatures relevant to biopreservation. These findings have significant implications for nanotechnology and biophysics, providing new insights into water's behavior under varied conditions. [ABSTRACT FROM AUTHOR]

Because copper phthalocyanine (CuPc) has significant uses in industrial devices and pigments, it is a subject of great interest in basic scientific research. Studying and adjusting its photoelectric qualities, in particular, has drawn much attention. In this work, in situ high-pressure experiments were used to investigate in detail the vibrational and optical properties of ground-state β-CuPc up to 13 GPa. Both micro-Raman and ultraviolet and visible light (UV–vis) absorption measurements revealed a phase transition occurring around 3 GPa. Notably, the macrocycle breathing vibration was found to have a remarkable characteristic of first weakening and then strengthening in response to this pressure-induced phase transition. The UV–vis absorption data revealed that the bandgaps corresponding to the two absorption edges decrease gradually with increasing pressure, with one edge disappearing entirely above 11 GPa. Furthermore, the blue β-CuPc can be adjusted to dark green at 10 GPa and ultimately entirely black due to the merging of its absorption bands and redshifts at high pressure. This work improves our understanding of CuPc's intrinsic characteristics under harsh settings and manipulates its color effectively. [ABSTRACT FROM AUTHOR]

The correlated semiconductor vanadium dioxide (VO2) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows. [ABSTRACT FROM AUTHOR]

Ferroelectric materials play a crucial role in a broad range of technologies due to their unique properties that are deeply connected to the pattern and behavior of their ferroelectric (FE) domains. Chief among them, barium titanate (BaTiO 3 ; BTO) sees widespread applications such as in electronics but equally is a ferroelectric model system for fundamental research, e.g., to study the interplay of such FE domains, the domain walls (DWs), and their macroscopic properties, owed to BTO's multiple and experimentally accessible phase transitions. Here, we employ Second Harmonic Generation Microscopy (SHGM) to in situ investigate the cubic-to-tetragonal (at ∼ 126 ° C) and the tetragonal-to-orthorhombic (at ∼ 5 ° C) phase transition in single-crystalline BTO via three-dimensional (3D) DW mapping. We demonstrate that SHGM imaging provides the direct visualization of FE domain switching as well as the domain dynamics in 3D, shedding light on the interplay of the domain structure and phase transition. These results allow us to extract the different transition temperatures locally, to unveil the hysteresis behavior, and to determine the type of phase transition at play (first/second order) from the recorded SHGM data. The capabilities of SHGM in uncovering these crucial phenomena can easily be applied to other ferroelectrics to provide new possibilities for in situ engineering of advanced ferroic devices. [ABSTRACT FROM AUTHOR]

The use of optical cavities on resonance with material excitations allows controlling light–matter interaction in both the regimes of weak and strong coupling. We study here the multimode vibrational coupling of low energy phonons in the charge-density-wave material 1T-TaS2 across its insulator-to-metal phase transition. For this purpose, we embed 1T-TaS2 into THz Fabry–Pérot cryogenic cavities tunable in frequency within the spectral range of the vibrational modes of the insulating phase and track the linear response of the coupled phonons across the insulator-to-metal transition. In the low temperature dielectric state, we reveal the signatures of a multimode vibrational strong collective coupling. The observed polariton modes inherit character from all the vibrational resonances as a consequence of the cavity-mediated hybridization. We reveal that the vibrational strong collective coupling is suppressed across the insulator-to-metal transition as a consequence of the phonon-screening induced by the free charges. Our findings emphasize how the response of cavity-coupled vibrations can be modified by the presence of free charges, uncovering a new direction toward the tuning of coherent light–matter interaction in cavity-confined correlated materials. [ABSTRACT FROM AUTHOR]

Understanding the properties of molecular nitrogen N2 at extreme conditions is the fundamental problem for atomistic theory and the important benchmark for the capabilities of first-principles molecular dynamics (FPMD) methods. In this work, we focus on the connection between the dynamics of ions and electronic excitations in warm dense N2. The restricted open-shell Kohn–Sham method gives us the possibility to reach relevant time and length scales for FPMD modeling of an isolated exciton dynamics in warm dense N2. Wannier localization sheds light on the corresponding mechanisms of covalent bond network rearrangements that stand behind polymerization kinetics. FPMD results suggest a concept of energy transfer from the thermal energy of ions into the internal energy of polymeric structures that form in warm dense N2 at extreme conditions. Our findings agree with the thermobaric conditions for the onset of absorption in the optical spectroscopy study of Jiang et al. [Nat. Commun. 9, 2624 (2018)]. [ABSTRACT FROM AUTHOR]

A cell's fate involves transitions among its various states, each defined by a distinct gene expression profile governed by the topology of gene regulatory networks, which are affected by 3D genome organization. Here, we develop thermodynamic models to determine the fate of a malignant cell as governed by the tumor suppressor p53 signaling network, taking into account long-range chromatin interactions in the mean-field approximation. The tumor suppressor p53 responds to stress by selectively triggering one of the potential transcription programs that influence many layers of cell signaling. These range from p53 phosphorylation to modulation of its DNA binding affinity, phase separation phenomena, and internal connectivity among cell fate genes. We use the minimum free energy of the system as a fundamental property of biological networks that influences the connection between the gene network topology and the state of the cell. We constructed models based on network topology and equilibrium thermodynamics. Our modeling shows that the binding of phosphorylated p53 to promoters of target genes can have properties of a first order phase transition. We apply our model to cancer cell lines ranging from breast cancer (MCF-7), colon cancer (HCT116), and leukemia (K562), with each one characterized by a specific network topology that determines the cell fate. Our results clarify the biological relevance of these mechanisms and suggest that they represent flexible network designs for switching between developmental decisions. [ABSTRACT FROM AUTHOR]

We consider a statistical mechanical model of a generic flexible polyelectrolyte, comprised of identically charged monomers with long-range electrostatic interactions and short-range interactions quantified by a disorder field along the polymer contour sequence, which is randomly quenched. The free energy and the monomer density profile of the system for no electrolyte screening are calculated in the case of a system composed of two infinite planar bounding surfaces with an intervening oppositely charged polyelectrolyte chain. We show that the effect of the contour sequence disorder, mediated by short-range interactions, leads to an enhanced localization of the polyelectrolyte chain and a first order phase transition at a critical value of the inter-surface spacing. This phase transition results in an abrupt change of the pressure from negative to positive values, effectively eliminating polyelectrolyte mediated bridging attraction. [ABSTRACT FROM AUTHOR]

The multi-layer multi-configurational time-dependent Hartree (MCTDH) approach is an efficient method to study quantum dynamics in real and imaginary time. The present work explores its potential to describe quantum fluids. The multi-layer MCTDH approach in second quantization representation is used to study lattice models beyond one dimension at finite temperatures. A scheme to map the lattice sites onto the MCTDH tree representation for multi-dimensional lattice models is proposed. A statistical sampling scheme previously used in MCTDH calculations is adapted to facilitate an efficient description of the thermal ensemble. As example, a two-dimensional hard-core Bose–Hubbard model is studied considering up to 64 × 64 lattice sites. The single particle function basis set size required to obtain converged results is found to not increase with the lattice size. The numerical results properly simulate the finite temperature Berezinskii–Kosterlitz–Thouless phase transition. [ABSTRACT FROM AUTHOR]

Climbing the ladder of density functional approximations has long been proposed to systematically improve the accuracy of first-principles calculations employing the density functional theory (DFT); however, up until now, the Perdew–Burke–Ernzerhof (PBE) functional at the second rung of the ladder, has dominated. Here, we present a study of the martensitic phase transition in NiTi based on ab initio molecular dynamics simulations and thermodynamic integration using the third-rung approximation of the strongly constrained and appropriately normalized (SCAN) meta-generalized gradient approximation (GGA). Although the predicted equilibrium lattice constants and formation enthalpy agree well with experimental data, the martensitic transition temperature (MTT) is overestimated by 94% (or 324 K too high), compared with only 22% (77 K) overestimation by PBE. The latent heat (q) is severely overestimated by SCAN as well. This deteriorated performance originates from the enlarged energy difference (ΔE) between the austenite and martensite phases, compared with the PBE result. Furthermore, a large variation (over 50 meV/atom) in ΔE using different meta-GGAs indicates large variations in computed MTTs (∼ 400 − 500 K) and q, i.e., the predicted thermodynamic properties depend sensitively on the choice of meta-GGA. This would pose a serious problem when upgrading DFT calculations to the third rung. One possible solution is to add NiTi as a norm system so that the revised SCAN meta-GGA could reproduce the PBE results of the relevant energy difference. [ABSTRACT FROM AUTHOR]

Finite size scaling for a first order phase transition, where a continuous symmetry is broken, is tested using an approximation of Gaussian probability distributions with a phenomenological "degeneracy" factor. Predictions are compared to the data from Monte Carlo simulations of the Lebwohl–Lasher model on L × L × L simple cubic lattices. The data show that the intersection of the fourth-order cumulant of the order parameter for different lattice sizes can be expressed in terms of the relative degeneracy q = 4π of the ordered and disordered phases. This result further supports the concept of universality at first order transitions developed recently. [ABSTRACT FROM AUTHOR]

FeNiCoCu high-entropy alloys (HEAs) demonstrate promising potential for widespread use in structural and functional applications. However, a thorough understanding of dynamic deformation processes in FeNiCoCu HEA is limited due to technological constraints in detecting real-time microstructural developments at the atomic level. This study examines the shock-induced plastic deformations in the equiatomic FeNiCoCu HEA, focusing on crystallographic orientation and particle velocity, using nonequilibrium molecular dynamics simulations. We obtained the P−V/V0, P−T, P−Up, and Us−Up Hugoniot relations and evaluated their anisotropy. The shock velocity, stress, and shear stress exhibit orientation dependence due to the differences in the plastic deformation mechanism. For shock loading along [100] orientations, dislocation dominates at lower shock intensities. However, a phase transition from face-centered-cubic (FCC) to body-centered-cubic becomes the primary plastic deformation at high shock intensity. For shock loading along [ 11 2 ¯ ] and [111] orientations, the generation of disordered structures and dislocation activities is revealed to play an important role in the development of localized plastic deformation. Moreover, the competition of disordered and hexagonal-close-packed (HCP) atoms is observed. The transition from FCC to disordered atoms provides nucleation sites for dislocations, and the slip of dislocations around disordered atoms leads to the formation of HCP structures. These findings are very helpful for learning the dynamic deformation behavior of FeNCoCu HEA. [ABSTRACT FROM AUTHOR]

The impact of high-temperature annealing on the magnetic and microstructural properties of MnFePSi glass-coated microwires is studied. A comparative analysis is conducted to elucidate the influence of annealing conditions (temperature and time) on physical characteristics MnFePSi glass-coated microwires compared to the as-prepared sample. The results reveal a significant influence of the annealing process on MnFePSi-based glass-coated microwires. A notable observation is the increased coercivity (Hc) for the sample annealed at 973 K for 1 h, rising from 761 Oe (as-prepared) to 1200 Oe. However, increasing the annealing time to 2 h leads to a sharp reduction in the coercivity value to 253 Oe. Thermomagnetic curves [field-cooling (FC) and field-heating (FH)] of the annealed samples, measured at both low and high magnetic fields, exhibit perfect matching. This indicates that the relevant contribution of the internal stresses induced by glass coating in the magnetic behavior in both FC and FH protocols. We demonstrate the possibility for tailoring and modification of relevant magnetic phenomena such as metamagnetic phase transition, magnetic behavior, and the control of magnetic response (hardness/softness). These tailored properties pave the way for the exploitation of MnFePSi glass-coated microwire in a wide range of glass-coated microwire applications. [ABSTRACT FROM AUTHOR]

Vanadium dioxide ( VO 2) as a typically strongly correlated material has an attractive near-room-temperature metal–insulator transition (MIT). This transition shifted between metallic rutile and insulating monoclinic phases can be reversed by external thermal stimulation, accompanied by alterations in the lattice structure and electronic energy band structure, which bring about drastic changes in optical, electrical, thermal, and mechanical properties. Based on these unique characteristics, the VO 2 -integrated element can be utilized in the versatile transduction that converts indirect measurable factors into detectable physical quantities, representing a leap forward in sensing technology and facilitating the development of advanced systems toward an unprecedented level of sensitivity and responsiveness. In this perspective, we review the multifunctional advantages of VO 2 , driven by its thermally induced MIT, which transforms its crystal and electronic structures, leading to changes in optical, electrical, thermal, and mechanical properties. Our paper highlights that VO 2 can serve as a high-performance transduction element, leveraging its attractive properties to facilitate the conversion of various variations into measurable signals, thereby enabling diverse advanced applications. To maximize the advantages of VO 2 , we identify the key challenges and opportunities related to this material, offering guidance and recommendations for future research directions. [ABSTRACT FROM AUTHOR]

Prior work has demonstrated the presence of hysteresis effects in the control of affordance-guided behavior, in that behavioral transitions around a critical action boundary vary with directions of change in said action boundary. To date, research on this topic has overlooked the influence of the global context on these phenomena. We employ an affordance-based reaching task, whereby participants were asked to move a target to a goal by passing through one of two apertures (size variable or size constant). It was found that the direction of change in the size of the variable aperture influenced the point of behavioral transitions, and this effect interacted with the location of a given goal. In addition, we considered fluctuations in the entropy of participants' reach trajectories as a window into the nature of the behavioral phase transitions. Differences in the structure of entropy were found depending on the direction of change in the size variable aperture. These results are discussed in light of a dynamical systems approach, and recommendations for future work are made. [ABSTRACT FROM AUTHOR]

Quantum states in complex aggregates are unavoidably affected by environmental effects, which typically cannot be accurately modeled by simple Markovian processes. As system sizes scale up, nonperturbative simulation becomes thus unavoidable, but they are extremely challenging due to the intimate interplay of intrinsic many-body interaction and time-retarded feedback from environmental degrees of freedom. In this work, we utilize the recently developed quantum dissipation with minimally extended state space approach to address reservoir induced long-ranged temporal correlations in finite size Ising-type spin chains. For thermal reservoirs with ohmic and subohmic spectral density, we simulate the quantum time evolution from finite to zero temperature. The competition between thermal fluctuations, quantum fluctuations, and anti-/ferromagnetic interactions reveals a rich pattern of dynamical phases, including dissipative induced phase transitions and spatiotemporal correlations. [ABSTRACT FROM AUTHOR]

The experimental study of the angle-resolved hemispherical light scattering by V 4 O 7 film within a broad temperature range across metal–insulator transition reveals complex structural reorganization of the film deposited on the c-cut sapphire crystal. The bidirectional scattering distribution function and the surface autocorrelation function were obtained from scattering data to visualize statistics of the spatially resolved contributions of optical inhomogeneities in normal and lateral directions to the surface. The measurements reveal an anisotropic surface roughness distribution due to the twinned domain structure, with significant anisotropy changes across the phase transition. The V 4 O 7 film deposited on sapphire leads to a polydomain structure, minimizing elastic strain energy with distinct multiscale distributions of surface domains. Near T c , the material shows the lowest roughness but the highest lateral disorder of the surface. [ABSTRACT FROM AUTHOR]

We present a high-order compressible multiphase fluid solver to investigate the shock wave dynamic characteristics in deep-water explosions with energetic material detonation. The spatial terms of the system equations are discretized using fifth-order weighted essentially non-oscillatory reconstruction in characteristic space and Lax–Friedrich's splitting, while the temporal terms are discretized using a third-order total variation diminishing (TVD) Runge–Kutta scheme. The multiphase interface is captured by the level-set method combining modified ghost fluid method , and a programmed burn model is proposed to describe the phase transition from unreacted material to gaseous products and the release of detonation chemical energy. The solver is validated through comparison with other literature results and experimental results. The early shock wave characteristics of trinitrotoluene (TNT) and RS211 charges at different water depths are investigated, and numerical results indicate that the peak value of relative pressure and wave speed increase approximately linearly with increasing water depth. The near-field explosions of cylindrical TNT charges under different water depth conditions are examined using two different initiation patterns, revealing that the shape of the explosive charge significantly influences near-field underwater explosions. [ABSTRACT FROM AUTHOR]

Based on the extended Bogoliubov–de Gennes theory, the inhomogeneous stripe order and Majorana bound states are demonstrated in s -wave superconducting systems with Rashba spin–orbit interaction when the in-plane Zeeman field is applied. For a fully open square sample, topological phase transitions can be driven by the Zeeman field, and the stripe phase with spatially oscillating order parameter shows up across a critical field strength. The topological channels arise in this phase, which can be utilized to create and manipulate Majorana zero modes. Interestingly, (quasi-)one-dimensional channels with diminished pairing amplitude can be formed in narrow arms of a square loop, accompanied by the reconstruction of energy spectra of the condensate and the realization of robust Majorana zero-energy states at the ends of channels. The associated evolution of topological phases and the location of Majorana zero modes are highly sensitive to the field direction. Moreover, the effects of the rectangular aspect-ratio and the off-centered hole as well as the surface defects on Majorana end modes are explored in Rashba asymmetric loops. In comparison, the field-dependent evolution processes of low-energy levels behave more complicated because the emergence of confined topological channels can be effectively tuned by the length and width of loop arms as well as the size and position of an introduced small indentation at the outer edge. Rich patterns of Majorana corner-like states are generated for such asymmetric systems. Our theoretical predictions may shed new light on the tunability of Majorana zero modes and provide useful guidance for future experiments and applications. [ABSTRACT FROM AUTHOR]

X-ray self-heating is a common by-product of X-ray Free Electron Laser (XFEL) techniques that can affect targets, optics, and other irradiated materials. Diagnosis of heating and induced changes in samples may be performed using the x-ray beam itself as a probe. However, the relationship between conditions created by and inferred from x-ray irradiation is unclear and may be highly dependent on the material system under consideration. Here, we report on a simple case study of a titanium foil irradiated, heated, and probed by a MHz XFEL pulse train at 18.1 keV delivered by the European XFEL using measured x-ray diffraction to determine temperature and finite element analysis to interpret the experimental data. We find a complex relationship between apparent temperatures and sample temperature distributions that must be accounted for to adequately interpret the data, including beam averaging effects, multivalued temperatures due to sample phase transitions, and jumps and gaps in the observable temperature near phase transformations. The results have implications for studies employing x-ray probing of systems with large temperature gradients, particularly where these gradients are produced by the beam itself. Finally, this study shows the potential complexity of studying nonlinear sample behavior, such as phase transformations, where biasing effects of temperature gradients can become paramount, precluding clear observation of true transformation conditions. [ABSTRACT FROM AUTHOR]

The detailed study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible α → ω phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α → ω initiates at lower pressure for a pre-deformed sample but for a volume fraction of ω Zr, c > --> 0.7 , a larger volume fraction is observed for the annealed sample. This implies that the proportionality between the athermal resistance to the transformation and the yield strength in the continuum phase transformation theory is invalid; an advanced version of the theory is outlined. Phenomenological plasticity theory under hydrostatic loading is outlined in terms of microstructural parameters, and plastic strain is estimated. During transformation, the first rule is suggested, i.e., the average domain size, microstrain, and dislocation density in ω Zr for c < 0.8 are functions of the volume fraction, c of ω Zr only, which are independent of the plastic strain tensor prior to transformation and pressure. The microstructure is not inherited during phase transformation. Surprisingly, for the annealed sample, the final dislocation density and the average microstrain after pressure release in the ω phase are larger than for the severely pre-deformed sample. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions. [ABSTRACT FROM AUTHOR]

Mn+1AXn-phase Ti2AlN thin-films were synthesized using reactive sputtering-based methods involving the deposition of single-layer TiAlN, and Ti/AlN and TiN/TiAl multilayers of various modulation periods at ambient temperature and subsequent annealing at elevated temperatures. Ex situ and in situ x-ray diffraction measurements were used to characterize the Ti2AlN formation temperature and phase fraction. During annealing, Ti/AlN multilayers yielded Ti2AlN at a significantly lower in situ temperature of 650 °C compared to TiN/TiAl multilayers or single-layer TiAlN (750 °C). The results suggest a reactive multilayer mechanism whereby distinct Ti and AlN layers react readily to release exothermic energy resulting in lower phase transition temperatures compared to TiN and TiAl layers or mixed TiAlN. With a modulation period of 5 nm, however, Ti/AlN multilayers yielded Ti2AlN at a higher temperature of 750 °C, indicating a disruption of the reactive multilayer mechanism due to a higher fraction of low-enthalpy interfacial TiAlN within the film. [ABSTRACT FROM AUTHOR]

The possibility observation of the electric field controlled multicaloric response through quasi-isostatic compression as a result of the converse piezoelectric effect was demonstrated on the cylindrical type magnetoelectric composite MnAs/PZT. It was shown that an electric voltage of 100 V corresponding to an electric field of E ∼0.3 kV/mm applied to the walls of the piezoelectric component PZT of the MnAs/PZT composite contributes to an increase in the maximum adiabatic temperature change by 0.2 K in the temperature range of the magnetostructural phase transition of MnAs ∼317 K at a magnetic field change of 1.8 T. Numerical analysis using the finite element method has shown that an electric field voltage of 100 V is capable of creating a quasi-isostatic mechanical stress in the region inside a cylindrical PZT tube of ∼3 MPa. Moreover, in the region of weak pressures up to 10 MPa, the contribution to the total adiabatic temperature change from piezo-mechanical compression linearly depends on the electrical voltage that can be used for control by magnetic and caloric properties of multicaloric materials. [ABSTRACT FROM AUTHOR]

The relaxor ferroelectric crystal Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT), located near the morphotropic phase boundary (MPB), exhibits exceptionally high piezoelectric and electro-optic (EO) responses. Nevertheless, lower optical transparency and phase transition temperature of PMN-PT limit its optical applications. The ternary system Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) holds promise in addressing these challenges with a higher Curie temperature. Additionally, specific ferroelectric domain polarization techniques can eliminate domain scattering, substantially enhancing the transparency of the crystal. In this study, we explore the optical properties of Sm-doped PIN-PMN-PT. We achieve a 2R domain-engineered state by polarizing along the (110) direction of the crystal. The high transparency allows us to extract an effective EO coefficient of up to 431.5 pm/V from the Sm-PIN-PMN-PT crystal at the telecommunications wavelength. Second-harmonic generation (SHG) probing verified the domain-engineered state in Sm-PIN-PMN-PT. The temperature-dependent SHG reveals the ferroelectric phase transition process, laying the groundwork for studying the stability of the EO response. The Sm-PIN-PMN-PT crystal exhibits an exceptionally high EO coefficient, which is crucial for the development of enhanced EO devices with high integration and low driving voltages. [ABSTRACT FROM AUTHOR]

Laser-driven shock compression enables an experimental study of phase transitions at unprecedented pressures and temperatures. One example is the shock Hugoniot of magnesium oxide (MgO), which crosses the B1–B2-liquid triple point at 400–600 GPa, 10 000–13 000 K (0.86–1.12 eV). MgO is a major component within the mantles of terrestrial planets and has long been a focus of high-pressure research. Here, we combine time-resolved velocimetry and pyrometry measurements with a decaying shock platform to obtain pressure–temperature data on MgO from 300 to 1500 GPa and 9000 to 50 000 K. Pressure–temperature–density Hugoniot data are reported at 1500 GPa. These data represent the near-instantaneous response of an MgO [100] single crystal to shock compression. We report on a prominent temperature anomaly between 400 and 460 GPa, in general agreement with previous shock studies, and draw comparison with equation-of-state models. We provide a detailed analysis of the decaying shock compression platform, including a treatment of a pressure-dependent optical depth near the shock front. We show that if the optical depth of the shocked material is larger than 1 μm, treating the shock front as an optically thick gray body will lead to a noticeable overestimation of the shock temperature. [ABSTRACT FROM AUTHOR]

The CsPbI3 perovskite is a promising candidate for photovoltaic applications, for which several critical phase transitions govern both its efficiency and stability. Large-scale molecular dynamics simulations are valuable in understanding the microscopic mechanisms of these transitions, in which the accuracy of the simulation heavily depends on the empirical potential. This study parameterizes two efficient and stable empirical potentials for the CsPbI3 perovskite. In these two empirical potentials, the short-ranged repulsive interaction is described by the Lennard-Jones model or the Buckingham model, while the long-ranged Coulomb interaction is summed by the damped shifted force method. Our molecular dynamics simulations show that these two empirical potentials accurately capture the γ ↔ β ↔ α and δ → α phase transitions for the CsPbI3 perovskite. Furthermore, they are up to two orders of magnitude more efficient than previous empirical models, owing to the high efficiency of the damped shifted force truncation treatment for the Coulomb interaction. [ABSTRACT FROM AUTHOR]

Under isothermal conditions, phase transitions occur through a nucleation event when conditions are sufficiently close to coexistence. The formation of a nucleus of the new phase requires the system to overcome a free energy barrier of formation, whose height rapidly rises as supersaturation decreases. This phenomenon occurs both in the bulk and under confinement and leads to a very slow kinetics for the transition, ultimately resulting in hysteresis, where the system can remain in a metastable state for a long time. This has broad implications, for instance, when using simulations to predict phase diagrams or screen porous materials for gas storage applications. Here, we leverage simulations in an adiabatic statistical ensemble, known as adiabatic grand-isochoric ensemble (μ, V, L) ensemble, to reach equilibrium states with a greater efficiency than its isothermal counterpart, i.e., simulations in the grand-canonical ensemble. For the bulk, we show that at low supersaturation, isothermal simulations converge slowly, while adiabatic simulations exhibit a fast convergence over a wide range of supersaturation. We then focus on adsorption and desorption processes in nanoporous materials, assess the reliability of (μ, V, L) simulations on the adsorption of argon in IRMOF-1, and demonstrate the efficiency of adiabatic simulations to predict efficiently the equilibrium loading during the adsorption and desorption of argon in MCM-41, a system that exhibits significant hysteresis. We provide quantitative measures of the increased rate of convergence when using adiabatic simulations. Adiabatic simulations explore a wide temperature range, leading to a more efficient exploration of the configuration space. [ABSTRACT FROM AUTHOR]

We have studied the dielectric, structural, and vibrational properties of 0.95NaNbO3–0.05(Na0.50Bi0.50)TiO3 (05NBT) solid solution belonging to the NN–NBT family that possess efficient power functionality and large electro-strain. We found that the magnitude of dielectric permittivity increases with temperature and shows diffuse peak anomalies at various temperatures. Detailed analyses of temperature-dependent neutron diffraction patterns revealed that the sample has the ideal cubic perovskite structure above 650 °C. On cooling, it undergoes a series of structural phase transitions from cubic to orthorhombic phases due to condensation of various lattice instabilities. The amplitude of antiferrodistortive distortion mode analysis showed that the value of primary distortive mode decreases on heating and, finally, diminishes at the phase transition temperatures. The displacement patterns corresponding to various lattice instabilities responsible for this structural phase transition are identified. Raman spectra exhibit noticeable changes in the relative intensities between the peaks as well as broadening, merging, and disappearance of certain peaks on heating. The symmetrical and asymmetrical stretching modes (ν1 and ν2) of BO6 octahedra exhibit opposite behavior with temperature while the bending modes merge into a single broad band. This provides clear evidence of local structural changes in the system. [ABSTRACT FROM AUTHOR]

Two-dimensional spintronics has become a hot topic in recent years due to its advantages and potential in manipulating electron spins. In this paper, the electronic structures and magnetic properties of the Janus NbSSe monolayer are calculated using first-principles and Monte Carlo methods. Our study shows that the ground state of the material is a ferromagnetic metal. Under carrier doping, it undergoes a second-order phase transition from metal to half-metal, achieving 100% spin polarization, and enhancing or weakening ferromagnetic coupling. The value of the magnetocrystalline anisotropy energy is 570.96 μeV, and doping with an appropriate concentration of holes can transform the easy magnetization axis from in-plane to out-of-plane. Since the out-of-plane mirror symmetry is broken, we study the charge changes in the layer under the action of an external electric field. Due to the combined action of the external electric field and the built-in electric field, the layer exhibits a unique charge transfer mode. It is predicted that the Curie temperature of the material is about 156 K. When doped with 4.01 × 1013 cm−2 (0.04 holes per atom) concentration holes, the Curie temperature can reach about 350 K, indicating that the Curie temperature of the material can be reasonably controlled by regulating the carrier concentration. The coercive force calculated from the hysteresis loop is 0.01 T, and its hysteresis loss is low, showing its response to the external magnetic field. All of the above results indicate the application potential of this material in spin-electronic devices. [ABSTRACT FROM AUTHOR]

Ice accumulation under static electric fields presents a significant hazard to transmission lines and power grids. Contemporary computational studies of electrofreezing predominantly probed excessive electric fields (109 V/m) that are significantly higher than those typically encountered in proximity to transmission lines. To elucidate the influence of realistic electric fields (105 V/m) on ice crystallization, we run extensive molecular dynamics (MD) simulations across dual ice–water coexistence systems. Three aspects of work were accordingly examined. First, we investigated the influence of the effect of static electric fields, with a strength of 105 V/m, along three orthogonal axes on the phase transition during the encountered freezing and melting processes. Second, we established the mechanism of how the direction of an electric field, the initial ice crystallography, and the adjacent crystal planes influence the solidification process. Third, the results of our MD simulations were further post-processed to determine the dipole moment, radial distribution, and angle distribution resulting from the static electric field. Our results indicate that while weak electric fields do not cause complete polarization of liquid water molecules, they can induce a transition to a more structured ice-like geometry of the water molecules at the ice–water interphase region, particularly when applied perpendicular to the ice–water interphase. Notably, the interface adjacent to cubic ice exhibits a greater response to the electric fields than that adjacent to hexagonal ice. This is attributable to the intrinsic differences in their original hydrogen bonding networks. [ABSTRACT FROM AUTHOR]

Although widely studied experimentally in the 1990s, the structure and properties of low-dimensional or high-pressure phases of fullerenes have recently been re-examined. Remarkably, recent experiments have shown that transparent, nearly pure amorphous sp3-bonded carbon phases can be obtained by heating a C60 molecular crystal at a high pressure. With the additional aim of testing the ability of three classical carbon potentials reactive empirical bond order, environment-dependent interatomic potential, and reactive force-field to reproduce these results, we investigate the details of the structural transformations undergone by fullerene crystals over a wide range of pressures and temperatures. All the potentials tested show that the initial polymerization of fullerenes is accompanied by negative thermal expansion, albeit in slightly different ranges. However, more significant differences in structural and mechanical properties are observed in the amorphous phases, in particular the sp3 carbon fraction and the existence of layered amorphous carbon. Overall, these results indicate to which extent classical reactive potentials can be used to explore phase transitions over a wide range of pressures and temperatures. [ABSTRACT FROM AUTHOR]

We have conducted a detailed high-pressure (HP) investigation on Eu-doped BaTiO3 using angle-resolved x-ray diffraction, Raman spectroscopy, and dielectric permittivity measurements. The x-ray diffraction data analysis shows a pressure-induced structural phase transition from the ambient tetragonal to the mixed cubic and tetragonal phases above 1.4 GPa. The tetragonality of the sample due to the internal deformation of the TiO6 octahedra caused by the charge difference from Eu doping cannot be lifted by pressure. Softening, weakening, and disappearance of low-frequency Raman modes indicate ferroelectric tetragonal to the paraelectric cubic phase transition. However, the pressure-induced increase in the intensity of [E(LO), A1(LO)] and the octahedral breathing modes indicate that the local structural inhomogeneity remains in the crystal and is responsible for spontaneous polarization in the sample. The low-frequency electronic scattering response suggests pressure-induced carrier delocalization, leading to a semi-metallic state in the system. Our HP dielectric constant data can be explained by the presence of pressure-induced localized clusters of microscopic ferroelectric ordering. Our results suggest that the HP phase coexistence leads to a ferroelectric-like semi-metallic state in Eu-doped BaTiO3 under extreme quantum limits. [ABSTRACT FROM AUTHOR]

We have conducted a detailed high-pressure (HP) investigation on Eu-doped BaTiO3 using angle-resolved x-ray diffraction, Raman spectroscopy, and dielectric permittivity measurements. The x-ray diffraction data analysis shows a pressure-induced structural phase transition from the ambient tetragonal to the mixed cubic and tetragonal phases above 1.4 GPa. The tetragonality of the sample due to the internal deformation of the TiO6 octahedra caused by the charge difference from Eu doping cannot be lifted by pressure. Softening, weakening, and disappearance of low-frequency Raman modes indicate ferroelectric tetragonal to the paraelectric cubic phase transition. However, the pressure-induced increase in the intensity of [E(LO), A1(LO)] and the octahedral breathing modes indicate that the local structural inhomogeneity remains in the crystal and is responsible for spontaneous polarization in the sample. The low-frequency electronic scattering response suggests pressure-induced carrier delocalization, leading to a semi-metallic state in the system. Our HP dielectric constant data can be explained by the presence of pressure-induced localized clusters of microscopic ferroelectric ordering. Our results suggest that the HP phase coexistence leads to a ferroelectric-like semi-metallic state in Eu-doped BaTiO3 under extreme quantum limits. [ABSTRACT FROM AUTHOR]

The effects of sintering temperature (Ts) and chemical substitution on the structural and magnetic properties of manganite compounds L a 1 − x S r x M n 1 − y F e y O 3 (0.025 ≤ x ≤ 0.7 ; y = 0.01 , 0.15) are explored in a search to optimize their magnetocaloric properties around room temperature. A ferromagnetic (FM) to paramagnetic (PM) phase transition is observed at a Curie temperature Tc that can be controlled to approach room temperature by Sr and Fe substitution, but also by adjusting the sintering temperature Ts. Accordingly, the magnetic entropy change (− Δ S M ) quantifying the magnetocaloric effect (MCE) presents a peak at or close to Tc that shifts and broadens with both Sr and Fe doping and is further tuned with sintering temperature. Altogether, we show that it is possible to adjust the strength and dominance of the ferromagnetic coupling in these ceramics, but also using disorder as a tool to broaden and adjust the temperature range with a significant magnetic entropy change. [ABSTRACT FROM AUTHOR]