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At least 1,693 records · Page 94

Biomimetic mineralization of positively charged silica nanoparticles templated by thermoresponsive protein micelles: applications to electrostatic assembly of hierarchical and composite superstructures

High information content building blocks offer a path toward the construction of precision materials by supporting the organization and reconfiguration of organic and inorganic components through engineered functions. Here, we combine thermoresponsiveness with biomimetic mineralization by fusing the Car9 silica-binding dodecapeptide to the C-terminus of the (VPGVG) 54 elastin-like polypeptide (ELP). Using small angle X-ray scattering, we show that the short Car9 cationic block is sufficient to promote the conversion of disordered unimers into 30 nm micelles comprising about 150 proteins, 5 °C above the transition temperature of the ELP. While both species catalyze self-limiting silica precipitation, micelles template the mineralization of highly monodisperse (62 nm) nanoparticles, while unimers yield larger polydisperse species. Strikingly, and unlike traditional synthetic silica, these particles exhibit a positive surface charge, likely due to cationic Car9 sidechains projecting from their surface. Capitalizing on the high monodispersity and positive charge of the micelle-templated products, we use smaller silica and gold particles bearing a native negative charge to create a variety of superstructures via electrostatic co-assembly. Furthermore, this simple biomimetic route to positively charged silica eliminates the need for multiple precursors or surface modifications and enables the rapid creation of single-material and composite architectures in which components of different sizes or compositions are well dispersed and integrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Na/TM-site Mg substituted P2-Na 2/3 [Fe 1/3 Mg 1/12 Mn 7/12 ]O 2 cathode with extremely high capacity for sodium-ion batteries

The anionic redox reaction (ARR) has become a hot topic in battery research due to its ability to provide high energy density. Nevertheless, there are still many issues in Na-based layered oxides with the ARR, such as large voltage hysteresis, lattice oxygen loss, irreversible structural changes, and cation migration in the TM layer, resulting in structural collapse and poor electrochemical performance. Herein, a series of Na 2/3 [Fe 1/3 Mg x Mn 2/3–x ]O 2 cathodes are synthesized using a traditional solid-state reaction method. The effectiveness of Mg substitution amounts and site occupancy in regulating the reversibility of the ARR has been explored using various experimental techniques. Surprisingly, the well-designed Na/TM-site Mg substituted P2-Na 2/3 [Fe 1/3 Mg 1/12 Mn 7/12 ]O 2 exhibits an extremely high initial reversible capacity of ~253.21 mA h g –1 , equivalent to ~0.94 e – transfer, which is contributed by both cationic and anionic redox reactions as confirmed by hard X-ray absorption spectroscopy (hXAS) and soft X-ray absorption spectroscopy (sXAS) analyses. In addition, the improved cycling and high-rate performance of the P2-Na 2/3 [Fe 1/3 Mg 1/12 Mn 7/12 ]O 2 are achieved by a well-maintained crystal structure and the highly reversible anionic redox reaction of O 2– /O n– . Finally, these in-depth studies provide crucial knowledge for the development and understanding of cathode materials with a highly reversible ARR for low-cost and high-energy sodium-ion batteries.

36 MATERIALS SCIENCE↗

Performance enhancement of aqueous ionic liquids with lower critical solution temperature (LCST) behavior through ternary mixtures

Thermally responsive ionic liquids (ILs) exhibit liquid–liquid phase separation when mixed with water and heated above a lower critical solution temperature (LCST), resulting in a water-rich (WR) and an IL-rich (ILR) phase. These binary IL–water mixtures can be employed in a variety of thermodynamic processes such as forward osmosis (FO) desalination, for which two solution properties are desirable: low phase separation temperature and high osmotic strength (osmolality). However, these two properties are interlinked, with ILs that exhibit higher osmotic strengths typically requiring higher phase separation temperatures. This behavior tends to arise from the hydrophilicity of the IL cations, which enhances osmotic strength while also elevating the phase separation temperature. In this work, we highlight a pathway to overcome this tradeoff by developing ternary IL mixtures (two ILs with varying cation hydrophilicity mixed with water), which lowers the phase separation temperature while maintaining and even enhancing the osmotic strength of the solution. We characterize the mixing behavior (osmolality, phase separation temperature, WR phase purity, and WR to ILR phase mass ratio) of four ILs as a function of their concentration in solution. We find that an enhancement of up to 81.6% in the osmolality with a concomitant reduction of up to 15.4% in the phase separation temperature can be achieved using this approach. The ternary mixture is also shown to improve the phase separation kinetics by nearly 95% compared to the binary mixture. Overall, this work highlights a new pathway to improve the performance of LCST ILs for water and energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultrafast pre-solvated dodecane hole capture and subsequent damage of used nuclear fuel extraction ligands DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP

Here, two classes of used nuclear fuel (UNF) extraction ligands, amide (DEHBA, DEH i BA, HONTA) and organophosphorus (CMPO, HEH[EHP], TBP), were selected to study radiation induced damage at picosecond to nanosecond timescale using electron pulse radiolysis in n-dodecane (DD) and supported by quantum chemical calculations. Spectra after radiolysis of 200 mM extraction ligands were recorded in DD/0.3 M DCM. Absorption peaks at 365, 365, 400 and 387 nm in case of DEHBA, DEH i BA, HONTA and CMPO respectively are assigned to triplet excited states. Additional absorption peaks at 420, 460 and 600 nm of DEHBA, DEH i BA and HONTA respectively were identified as due to ligand radical cations. A concentration dependent absorption peak at 600 nm in the case of CMPO was observed and assigned due to a combination of CMPO˙ + , (CMPO) 2 ˙ + and possibly a radical degradation product of CMPO. Weak absorption peaks at 650 and 550 nm in case of HEH[EHP] and TBP were observed and tentatively assigned to their radical cations. A two-component DD˙ + decay in the presence of ligands was observed due to different ligand oxidation mechanisms: ultrafast capture of pre-solvated DD holes and diffusive capture of solvated DD holes. At high extraction ligand concentrations (>100 mM), the majority of DD holes were captured via the ultrafast pre-solvated pathway in <10 ps with C 37 values of 389, 401, 270, 374, 458 and 340 mM for DEHBA, DEHiBA, HONTA, CMPO, HEH[EHP] and TBP respectively. Following ultrafast capture, the remainder of DD holes became solvated and were captured with k = (2.32 ± 0.13), (1.78 ± 0.12), (1.38 ± 0.2), (0.98 ± 0.081), (1.09 ± 0.08) and (1.77 ± 0.046) × 10 10 for DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP respectively. Subsequent hole transfer from the extraction ligands˙ + to the low IP solute tri-p-tolylamine (TTA) showed only 4–16% hole transfer, most likely indicating ligand˙ + degradation in 0.9–4.6 ns.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Weakly solvating electrolytes: a solvation-centric paradigm for rechargeable metal batteries

Electrolyte design has long followed a solvation-first paradigm that prioritizes solvents capable of maximizing salt dissociation and ionic conductivity, while treating interfacial degradation and rheological limitations as secondary constraints. Although this approach has enabled significant progress in lithium-ion and sodium-ion batteries, it inherently favors solvent-dominated solvation structures that destabilize reactive metal interfaces. Weakly solvating electrolytes (WSEs) offer a fundamentally different strategy. By using solvents with intrinsically low donor strength and minimal electrostatic affinity for cations, WSEs suppress cation–solvent coordination and promote anion-rich solvation shells without relying on salt superconcentration. This shift lowers desolvation barriers, redirects interfacial decomposition pathways, and supports the formation of inorganic-rich, stable interphases. In this review, we discuss the molecular and solvation criteria that distinguish WSEs from conventional and concentrated or locally concentrated electrolyte systems, examine their implementation across different chemistries, and identify unresolved design challenges. WSEs are presented not as a niche formulation, but as a solvation-centric framework for rethinking electrolyte function in metal battery technologies.

Karbak, Mehdi [Pacific Northwest National Laborato↗

Polytype selection in the antisolvent-free crystallization of formamidinium lead iodide using alkylammonium chlorides

This work presents a systematic study of how the size of the C 0 –C 4 alkylammonium chloride additive directs the crystallization pathway in antisolvent-free FAPbI 3 films. We find that larger cations promote the intermediate formation of hexagonal polytypes, correlating with enhanced film crystallinity. Understanding the nucleation, crystallization, and phase transition mechanisms in perovskite thin films produced without antisolvent quenching is crucial for improving phase stability and optoelectronic performance at scale. By means of in situ grazing incidence wide-angle X-ray scattering experiments, we show that the nature of alkylammonium chloride (RACl) additives significantly influences the crystallization dynamics and temperature-dependent stability of formamidinium lead iodide (FAPbI 3 ) perovskite films formed using antisolvent-free processes. The in situ experiments reveal that the effective radius of the RA + cation and the vapor pressure of the RA 0 conjugate base are critical factors affecting the crystallization pathway and film morphology. C 2 –C 3 additives with moderate chain lengths may strike a balance between promoting the early crystallization of the cubic 3C phase while suppressing unwanted phases. This balance promotes the formation of highly crystalline cubic perovskite phase with well-oriented structure and better optoelectronic properties. These findings provide guidance regarding the design of additives to crystallize more stable and efficient perovskite films for optoelectronic applications.

Marchezi, Paulo E↗

Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes via an integrated MD–DFT–ML framework

Accurately predicting solid electrolyte interphase (SEI) formation requires explicitly resolving the electric double layer (EDL) structure, which deviates significantly from that of the bulk electrolyte. Although an established molecular dynamics (MD) and Density Functional Theory (DFT) framework can model SEI formation by evaluating reduction reactions of local clusters in the EDL, it suffers from a combinatorial computational bottleneck. To overcome this limitation, we introduce a machine-learning-accelerated simulation workflow (MD–DFT–ML), integrating a gradient-boosted regression model trained on EDL composition data to efficiently predict reduction potentials. We apply this framework to seven fluorinated electrolytes comprising fluorinated anions, a fluorinated ester solvent, two types of diluent (ion-solvating ester vs. non-solvating ether), and an FEC additive. The analysis shows that the EDL selectively accumulates cation-binding species; consequently, the non–cation-binding ether diluent rarely enters the EDL and makes minimal contributions to SEI formation. DFT calculations on statistically representative EDL clusters provide reduction potentials and fluorine-release pathways, while the ML model, which substantially reduces the DFT workload, predicts cluster reduction energies with a mean absolute error of 0.1 eV. The combined MD–DFT–ML approach also quantifies contributions from different sources to LiF formation in the SEI. This methodology establishes a generalizable route for multiscale modeling electrolyte and interphase design for next-generation electrochemical energy-storage systems.

DFT-MD-ML workflow↗

Fluctuation suppression in microgels by polymer electrolytes

Structural details of thermoresponsive, cationically poly(N-iso-propylacrylamide-co-methacrylamido propyl trimethyl ammonium chloride) microgels and the influence of the anionic electrolyte polystyrene sulfonate (PSS) on the internal structure and dynamics of the cationic microgels have been studied with a combination of small angle neutron scattering (SANS) and neutron spin echo (NSE) spectroscopy. While SANS can yield information on the overall size of the particles and on the typical correlation length inside the particles, studying the segmental polymer dynamics with NSE gives access to more internal details, which only appear due to their effect on the polymer motion. The segmental dynamics of the microgels studied in this paper is to a large extent suppressed by the PSS additive. Possible scenarios of the influence of the polyanions on the microgel structure and dynamics are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The role of iron in magnetic damping of Mg(Al,Fe) 2 O 4 spinel ferrite thin films

© 2020 Author(s). We have investigated magnesium aluminum ferrite thin films with a range of iron concentrations and identified the optimal iron content to obtain high crystalline quality thin films with the low magnetic damping required for spin current-based applications. Epitaxial MgAl 2-x FexO4 films with 0.8 < x < 2.0 were grown by pulsed laser deposition on single crystal MgAl2O4 substrates and were characterized structurally and magnetically. We find that the x = 1.5 composition minimizes the room-temperature magnetic damping with a typical Gilbert damping parameter of α eff = 1.8 × 10-3. This minimized damping is governed by a competition between the more robust magnetic ordering with increased iron content, x, and the more defective structure due to larger film-substrate lattice mismatch with increased iron content. The temperature-dependent magnetization curves indicate that Tc is suppressed below room temperature for iron content x ≤ 1.2 and eventually suppressed entirely for x = 0.8. X-ray magnetic circular dichroism results indicate that for all x the magnetic moment is dominated by Fe 3 + cations distributed in a 60:40 ratio on the octahedral and tetrahedral sites, with minimal contribution from Fe 2 + cations. Films with x = 1.4-1.6 exhibit very strong ferromagnetic resonance and low Gilbert damping with α eff = (1.8-6) × 10-3, making them ideal candidates for microwave and spintronic applications.

36 MATERIALS SCIENCE↗

Tuning the dynamics of imidazolium-based ionic liquids via hydrogen bonding. I. The viscous regime

Combining results from impedance spectroscopy and oscillatory shear rheology, this study focuses on the relation between the mass and charge flows and on how these are affected by the H-bonding in viscous ionic liquids (ILs). In particular, we compare the relaxational behaviors of the paradigmatic IL 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMIM-TFSI) and its OH-functionalized counterpart 1-(2-hydroxyethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (OHEMIM-TFSI). Our results and their analysis demonstrate that the presence of cationic OH-groups bears a strong impact on the overall dynamics of OHEMIM-TFSI, although no signatures of suprastructural relaxation modes could be identified in their dielectric and mechanical responses. To check whether at the origin of this strong variation is the H-bonding or merely the difference between the corresponding cation sizes (controlling both the hydrodynamic volume and the inter-charge distance), the present study includes 1-propyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (PMIM-TFSI), mixtures of EMIM-TFSI and PMIM-TFSI with lithium bis(trifluoromethylsulfonyl)imide (Li-TFSI), and mixtures of OHEMIM-TFSI with PMIM-TFSI. Their investigation clearly reveals that the dynamical changes induced by H-bonding are significantly larger than those that can be attributed to the change in the ion size. Moreover, in the mixtures of OHEMIM-TFSI with PMIM-TFSI, a dilution of the OH-groups leads to strong deviations from ideal mixing behavior, thus highlighting the common phenomenological ground of hydroxy-functionalized ILs and other H-bonded liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study

Oxygen vacancies are found to play a crucial role in inducing many functional properties at the heterointerfaces in complex oxides. Gaining better control over the properties requires an understanding of the atomic structure of oxygen vacancies at the heterointerfaces. In this paper, we elucidate the effects of the interfacial strain on the oxygen-vacancy ordering in fluorite δ-Bi 2 O 3 and perovskite LaNiO 2.5 using first-principles calculations. By applying biaxial strains, we find that the <110>-<111> oxygen vacancy order in δ-Bi2O3 is broken, resulting in a faster diffusion of oxygen ions. Similarly, the biaxial strain is used to leverage both ordered and disordered arrangements of vacancies in LaNiO 2.5 . Besides the vacancy order, we find that the biaxial strain can also be used to break the cation order in Gd 2 Ti 2 O 7 , where Gd and Ti antisites can be created on the cation sublattice, which leads to enhanced radiation tolerance and higher oxygen diffusivity. Overall, these results indicate that the biaxial strain that is commonly present at heterointerfaces can be used to gain control over both ordered and disordered arrangements of defects, potentially opening new opportunities to functionalize complex oxides.

36 MATERIALS SCIENCE↗

Theory and application of the vector pair correlation function for real-space crystallographic analysis of order/disorder correlations from STEM images

Deviations of local structure and chemistry from the average crystalline unit cell are increasingly recognized to have a significant influence on the properties of many technologically important materials. Here, we present the vector pair correlation function (vPCF) as a new real-space crystallographic analysis method, which can be applied to atomic-resolution scanning transmission electron microscopy (STEM) images to quantify and analyze structural order/disorder correlations. Our STEM-based vPCFs have several advantages over radial PCFs and/or 3D pair distribution functions from x-ray total scattering: vPCFs explicitly retain crystallographic orientation information, are spatially resolved, can be applied directly on a sublattice basis, and are suitable for any material that can be imaged with STEM. To show the utility of our approach, we measure partial vPCFs in Ba 5 SmSn 3 Nb 7 O 30 (BSSN), a tetragonal tungsten bronze (TTB) structured complex oxide. Many TTBs are known to be classical or relaxor ferroelectrics, and these properties have been correlated with the presence of superlattice ordering. BSSN, specifically, exhibits relaxor behavior and an incommensurate structural modulation. From the vPCF data, we observe that, of the cation sites, only the Ba (A2) sublattice is structurally modulated. We then infer the local modulation vector and reveal a marked anisotropy in its correlation length. Finally, short-range correlated polar displacements on the B2 cation sites are observed. This work introduces the vPCF as a powerful real-space crystallography technique, which enables direct, robust quantification of short-to-long range order on a sublattice-specific basis and is applicable to a wide range of complex material types.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nonadiabatic molecular dynamics analysis of hybrid Dion–Jacobson 2D leads iodide perovskites

The past six years have witnessed the rapid growth of interest in Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites as optoelectronic materials with considerable intrinsic stability. The precise relationships between structural variations and the resulting charge carrier dynamics at finite temperature in these materials are keys to practical applications and are not yet completely understood. Here, we study 3-(aminomethyl) piperidinium (3AMP) and 4-(aminomethyl) piperidinium (4AMP) spacer cation-based lead iodide DJ phase systems and find these spacer cations to have a profound impact on the structural dynamics. Particularly, large conformational dynamics of the 3AMP-based perovskite compared to that of the 4AMP at room temperature leads to pronounced state energy fluctuation near band edges and further results in a shorter quantum coherence. The faster quantum decoherence of the 3AMP spacer-based perovskite underpins a longer nonradiative lifetime, offering insight into its superior performance as an optoelectronic material. This work sheds light on the relationship between structural fluctuations and charge carrier dynamics that can help in designing 2D perovskites with superior photophysical properties.

Wang, Ying (ORCID:0000000349048227)↗

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A classical model for three-body interactions in aqueous ionic systems

We present a classical induction model to evaluate the three-body ion–water–water (I–W–W) and water–water–water (W–W–W) interactions in aqueous ionic systems. The classical description of the induction energy is based on electrostatic distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole on the O and H atoms of water. The monatomic ions were described by a point charge and a dipole–dipole polarizability, while for the polyatomic ions, distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole were used. The accuracy of the classical model is benchmarked against an accurate dataset of 936 (I–W–W) and 2184 (W–W–W) three-body terms for 13 different monatomic and polyatomic cation and anion systems. The classical model shows excellent agreement with the reference second order Moller–Plesset and coupled-cluster single double and perturbative triple [CCSD(T)] three-body energies. The Root-Mean-Square-Errors (RMSEs) for monatomic cations, monatomic anions, and polyatomic ions were 0.29, 0.25, and 0.12 kcal/mol, respectively. The corresponding RMSE for 1744 CCSD(T)/aVTZ three-body (W–W–W) energies, used to train MB-pol, was 0.12 kcal/mol. The accuracy of the proposed classical model demonstrates that the three-body term for aqueous ionic systems can be accurately modeled classically. This approach provides a fast, efficient, and as-accurate path toward modeling the three-body term in aqueous ionic systems that is fully transferable across systems with different ions without the need to fit to tens of thousands of ab initio calculations for each ion to extend existing many-body force fields to interactions between water and ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Donor doping of corundum (Al x Ga 1- x ) 2 O 3

We report corundum (Al x Ga 1-x ) 2 O 3 alloys have been proposed as a candidate ultrawide-bandgap oxide for a number of applications, but doping is unexplored. We examine the prospects for n-type doping with H, Si, Ge, Sn, Hf, Zr, and Ta in corundum (Al x Ga 1-x ) 2 O 3 alloys using first-principles calculations. All of the dopants are shallow donors in corundum Ga 2 O 3 . In the (Al x Ga 1-x ) 2 O 3 alloy, they transition from shallow to deep donors at Al compositions that are unique to each donor. Si and Hf remain shallow donors up to the highest Al contents in corundum (Al x Ga 1-x ) 2 O 3 alloys and are still shallow even as the (Al x Ga 1-x ) 2 O 3 bandgap exceeds 6.5 eV. Finally, we address the detrimental role of cation vacancies as compensating deep acceptors and suggest that doping in a hydrogen-rich environment under cation-rich conditions can be used to overcome this problem.

36 MATERIALS SCIENCE↗

Structural and thermal properties of Eu 2 Ga 11 Sn 35

Clathrates have been reported to form in a variety of different structure types; however, inorganic clathrate-I materials with a low-cation concentration have yet to be investigated. Furthermore, tin-based compositions have been much less investigated as compared to silicon or germanium analogs. We report the temperature-dependent structural and thermal properties of single-crystal Eu 2 Ga 11 Sn 35 revealing the effect of structure and composition on the thermal properties of this low-cation clathrate-I material. Specifically, low-temperature heat capacity, thermal conductivity, and synchrotron single-crystal x-ray diffraction reveal a departure from Debye-like behavior, a glass-like phonon mean-free path for this crystalline material, and a relatively large Grüneisen parameter due to the dominance of low-frequency Einstein modes. In conclusion, our analyses indicate thermal properties that are a direct result of the structure and composition of this clathrate-I material.

36 MATERIALS SCIENCE↗

Alloying effect of rare-earth tritellurides on the charge density wave and magnetic properties

Among many van der Waals materials rare-earth tritellurides (RTe3) allow studying several phenomena like magnetic, superconducting, and charge density wave (CDW). These studies show the effect of cationic alloying of antiferromagnetic RTe3 for fully tunable near room-temperature CDW properties. DyxGd1−xTe3 and DyxTb1−xTe3 alloys were synthesized through a chemical vapor transport technique, and the rare-earth element composition was controlled by changing the ratio of rare-earth metal reagents. The results show that the lattice parameters can be continuously tuned with the composition of the rare-earth cations leading to the variation of the internal chemical pressure. Temperature-dependent Raman spectroscopy and electric transport measurement show that the CDW transition temperature (TCDW) of RTe3 alloys varies with lattice parameters/chemical pressure spanning across 300–380 K. Additional magnetism studies offer the first insights into the magnetic ordering in RTe3 alloys. The emergence of multiple magnetic transitions implies complex magnetic interactions that arise from interactions between different rare-earth elements. Overall findings introduce ways to control the CDW behavior and provide valuable insights into the magnetic ordering in RTe3 alloys, contributing to further investigation and a better understanding of their properties.

Physics↗