Research & science

Research & science Atomically precise triple-step staircase on a vicinal silicon surface: Is it Si(5 5 7), Si(7 7 10) or Si(8 8 11)? arXiv:2607.16439v1 Announce Type: new Abstract: Scanning tunneling microscopy studies of periodic arrays of triple steps fabricated on single-crystalline Si(5 5 7) wafers demonstrate several possible atomic structures of consecutive steps and Si(1 1 1) terraces maintaining the same periodicity on micrometer-sized surface areas. Detailed analysis of the atomically resolved data reveals the forma… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Valley polarization, Rashba interaction, and weak altermagnetism in inversion-asymmetric MnPS$_\text{3}|$WS$_\text{2}$ van der Waals heterostructures arXiv:2607.16454v1 Announce Type: new Abstract: The deliberate breaking of inversion ($\mathcal{P}$) symmetry in antiferromagnets has recently emerged as an effective means to induce various features, such as the emergence of Berry curvature, spin-valley locking, magnetoelectric coupling, and the transition from conventional antiferromagnetism to altermagnetism. Conversely, in non-magnetic syst… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Bond reconstruction and vacancy clustering in monolayer silicon carbide from first principles arXiv:2607.16483v1 Announce Type: new Abstract: Bond reconstruction in vacancy-related structures affects their formation energies, symmetries, and electronic and optical properties. Using density functional theory, we investigate bond reconstruction mechanisms of monovacancies and vacancy aggregates in monolayer silicon carbide. Multiple bond descriptors reveal that isolated monovacancies unde… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Instability-Avoiding Active Learning for Cluster Expansions in Complex Multielement Materials arXiv:2607.16486v1 Announce Type: new Abstract: The high efficiency of cluster expansions make them appealing for studying chemical disorder in complex composition spaces such as in multi-principal element alloys (MPEAs). Several works have attempted to address the rapidly growing training cost with number of chemical species through active learning, transfer learning, and chemical embedding. H… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Phase nucleation and evolution pathways of a nanostructured Inconel 725 alloy during heat treatment arXiv:2607.16495v1 Announce Type: new Abstract: Physical vapor deposition enables the fabrication of nanostructured superalloys with unique defect architectures, yet their phase evolution pathways can differ significantly from those of conventionally processed alloys. In this study, the effects of solution and aging treatments on phase selection and segregation behavior in sputtered Inconel 725… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Signal amplification in simple metal-insulator transition devices arXiv:2607.16566v1 Announce Type: new Abstract: Signal dissipation in large-scale neural networks can lead to information loss and ultimately to computational failures, necessitating local signal amplification at neuron - synapse connections. In biological nervous systems, axons are responsible for local signal amplification. Translating axon functionality into hardware, i.e., the ability to am… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Mapping Order in Semicrystalline Polymers using Machine Learning of Nanobeam Electron Diffraction arXiv:2607.16570v1 Announce Type: new Abstract: Organic mixed ionic electronic conductors (OMIECs) are a promising class of polymer materials for applications spanning neuromorphic computation to energy efficient electronics and bioelectronics. Despite being highly tunable, the relationship between structural features and key performance properties such as charge carrier mobility is poorly unde… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Ordinary Disordered Materials Can Carry Hyperuniform Physical Fields arXiv:2607.16579v1 Announce Type: new Abstract: Fluctuations in disordered matter play a central role in determining material properties and physical responses. Recent studies have identified an exotic class of systems known as structurally hyperuniform materials, in which large-scale density fluctuations are anomalously suppressed through special spatial organization of particles, phases, or m… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Harnessing disorder to decouple extension and shear in kirigami metamaterials arXiv:2607.16583v1 Announce Type: new Abstract: Kirigami turns stiff sheets into compliant, shape-morphing structures, but its reliance on periodic cut patterns comes at a cost: correlated panel rotations couple extension to shear, so stretching one axis drives a parasitic shear that cannot be suppressed, and also confine anisotropic stiffness to a narrow, discrete set of responses that cannot … arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Beyond Janus Atomic Ordering: High-Throughput First-Principles Search for Hidden MoSO Monolayer Structures arXiv:2607.16589v1 Announce Type: new Abstract: Despite the growing interest in two-dimensional (2D) MoSO systems, existing studies have exclusively focused on conventional Janus structures. In this work, we perform high-throughput first-principles calculations to explore novel stable 2D MoSO monolayers. Combined with random sampling strategy, graph theory and group theory, we successfully scre… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science High-entropy perovskites, architectured by s0/d0/d10 cations, as novel electrolytes for solid oxide fuel cells arXiv:2607.16616v1 Announce Type: new Abstract: Solid oxide fuel cells enable efficient conversion of hydrogen into electricity. However, the limited availability of materials for their cathode, anode, and electrolyte remains a concern. This study introduces three high-entropy oxide perovskites as novel electrolyte materials for fuel cells (Ba0.50Sr0.50)(Ti0.33Zr0.33Hf0.33)O3 with s0/d0 cations… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Three Million Years Opposite State Data Retention in Partially Switched Wurtzite Ferroelectrics arXiv:2607.16665v1 Announce Type: new Abstract: Ferroelectric memories based on the wurtzite-structured ferroelectrics are projected to store information for more than 3 million years at 150C. These results are extracted by combining standard domain wall motion limited switching kinetics with the near-by-electrode injection model for opposite state retention in ferroelectric random access memor… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Period-dependent suppression of Fourier peaks for topography images: Analysis of periodicity of triple-step arrays on vicinal Si(h h m) surfaces arXiv:2607.16699v1 Announce Type: new Abstract: Reliable determination of the periodicity of multiatomic steps on high-Miller-index vicinal surfaces is often complicated by (i) the presence of relatively narrow terraces tilted at large angles relative to the scanning plane, and (ii) unavoidable distortions in the lateral direction resulting from creep and improper calibration of a piezo scanner… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Measuring momentum-resolved dissipation of phonon-polaritons in LiNbO$_3$ with terahertz driving arXiv:2607.16718v1 Announce Type: new Abstract: Mapping the dispersion of polaritons, hybrid quasiparticles arising from light-matter coupling, can provide key insights into the material dielectric response, coupling strength, and energy transfer pathways with other excitations. In this work, we present THz pump-Raman probe (TP-RP) as a versatile method for mapping the polariton dispersion in p… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Lattice initialisation and finite-size effects of non-equilibrium molecular dynamics simulations for heat transfer across graphene-copper interfaces arXiv:2607.16783v1 Announce Type: new Abstract: We study thermal transport across copper-graphene-copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), focusing on the influence of finite domain length and domain configuration, including lattice initialisation and associated graphene wrinkling, on the predicted thermal conductivity and Kapitza resistance. In the literature, NEMD si… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Electrical Control of Altermagnetism in a Quasi-1D Magnet arXiv:2607.16856v1 Announce Type: new Abstract: Altermagnetism is a collinear magnetic state characterized by momentum-dependent spin splitting in fully compensated materials. While widely investigated in systems governed by three- or two-dimensional exchange interactions, its extension to quasi-one-dimensional magnets remains almost unexplored. Focusing on the experimentally established AgCrP$… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Specimen design for material parameter identification using topology optimization arXiv:2607.16865v1 Announce Type: new Abstract: Constitutive relations close the equations of continuum mechanics, and serve as a surrogate for a material in the design and engineering process. They are often specified in a parameterized form with parameters identified by experiment. In this paper, we propose a framework for identifying experimental configurations that are maximally informative… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Operando observation of strain relaxation in fatigued pearlitic steel arXiv:2607.16867v1 Announce Type: new Abstract: Pearlitic steels are the material of choice for railway wheels and rails, where their lamellar ferrite-cementite structure balances cost, strength, and wear resistance. However, in use, cyclic loading combined with frictional heat softens the steel, promoting fatigue and eventual failure. Here we use Dark-Field X-ray Microscopy (DFXM) to follow, o… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Planar Microcavities can Suppress Exciplex Formation and Increase the Emission Efficiency of Organic Semiconductors arXiv:2607.16886v1 Announce Type: new Abstract: Optical microcavities are widely used to control the emission of organic semiconductors, but their ability to reshape the molecular pathways that precede emission remains largely unexplored. Here we show that embedding a ZnPc:TPBi blend in a planar Fabry-P\'erot microcavity suppresses the formation of non-radiative exciplexes and removes bimolecul… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science The crystallographic quaternions and their product law arXiv:2607.16899v1 Announce Type: new Abstract: Unit quaternions are widely used in science to encode rotations because the quaternion product is more efficient than matrix product and more stable than Rodrigues product to calculate the composition of two rotations. However, quaternions in their usual form refers to a Cartesian basis; they cannot be used in crystallography as they are. The usua… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Baldereschi mean value points for three-dimensional Bravais lattices arXiv:2607.16974v1 Announce Type: new Abstract: The Baldereschi point of a crystal is a wavevector in the Brillouin zone at which every smooth periodic function of wavevector lies close to its mean value. Although originally introduced in the context of one-electron methods, mean-value points are ideal for explicitly correlated many-electron methods such as quantum Monte Carlo simulations, whic… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Giant Flat Band Amplification via Inertial Anchors arXiv:2607.17011v1 Announce Type: new Abstract: In electronic materials, flat bands are associated with compact electron localization, with implications for superconductivity, ferromagnetism and strongly correlated systems. The physical significance of their counterparts in elastic media is far less charted. Here we report a strategy to achieve elastic flat bands through an inertial retrofittin… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science STEP: Spin Tensor Equivariant Potential for Data-Efficient Learning of Magnetic Potential Energy Surfaces arXiv:2607.17129v1 Announce Type: new Abstract: Accurate and efficient modeling of magnetic potential energy surfaces remains challenging because spin-polarized first-principles calculations for diverse non-collinear spin-lattice configurations are computationally demanding. Here we introduce the Spin Tensor Equivariant Potential (STEP), a magnetic machine-learning interatomic potential that tr… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science XMatcher: An Open-Source Framework for X-Ray Diffraction Phase Identification arXiv:2607.17162v1 Announce Type: new Abstract: Powder X-ray diffraction (XRD) is widely used for crystalline phase identification, and recent machine learning approaches have demonstrated remarkable capabilities in accelerating diffraction interpretation. However, reliable phase assignment still requires transparent, evidence-based validation, particularly for complex samples where interpretab… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science First-principles electron-phonon scattering in real-time TDDFT arXiv:2607.17265v1 Announce Type: new Abstract: Real-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot capture the irreversible scattering, relaxation, and decoherence processes that drive excited carriers toward equilibrium. Here, we develop a dissipative rt-TDDFT framew… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Interfacial thermal transport in Si/SiC and SiC/diamond heterostructures: effects of amorphous interlayers and SiC polytypes arXiv:2607.17330v1 Announce Type: new Abstract: This study examines phonon-mediated heat transfer across Si/SiC and SiC/diamond interfaces using non-equilibrium molecular dynamics simulations, emphasizing the influence of SiC polytypes and amorphous interlayers. For sharp interfaces, 4H-SiC exhibits considerably higher interfacial thermal conductance (ITC) than 3C-SiC, due to its broader active… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Response-function-optimized phase field modeling of solute trapping and solute drag in rapid alloy solidification arXiv:2607.17370v1 Announce Type: new Abstract: Quantitative prediction of rapid solidification microstructures requires phase field models that represent the velocity dependence of interfacial properties, including solute partitioning, kinetic liquidus response, solute drag, and kinetic undercooling. These response functions control both microsegregation and morphology selection, but are diffi… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Symmetry-Engineered Nonlinear Hall Response and Optical Response in Strained Monolayer Janus AsTeBr arXiv:2607.17385v1 Announce Type: new Abstract: The nonlinear Hall effect (NLHE) enables the generation of a transverse charge current in nonmagnetic materials with broken inversion symmetry while preserving time-reversal symmetry through the Berry curvature dipole (BCD). However, in crystals with $C_{3v}$ symmetry, the threefold rotational symmetry forces the BCD to vanish, thereby suppressing… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Mechanical loss in amorphous solids: spatial correlations, interacting transitions, and annealed thermodynamic pathways arXiv:2607.17434v1 Announce Type: new Abstract: The disordered and defect-rich structure of amorphous solids forms heterogeneous, high-dimensional energy landscapes. Such an energy landscape can be described by a discrete-state network of transitions between stable energy minima. Under low-frequency mechanical oscillations, defect-mediated, thermally activated transitions provide a microscopic … arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Going Beyond the d-band Center to Design Intermetallic Catalysts for Nitrogen Reduction: A High-Throughput DFT and Machine Learning Study arXiv:2607.17463v1 Announce Type: new Abstract: This study combines high-throughput DFT calculations with machine learning techniques to uncover the key descriptors governing the nitrogen reduction reaction (NRR) in intermetallic compounds (IMCs). A dataset of 47 bimetallic IMCs was constructed, and the adsorption energies of key intermediates (N2, N2H, and NH3) were systematically evaluated ac… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Non-equilibrium Effects in Vibrational Modes Pumped by Inelastic Tunneling arXiv:2607.17530v1 Announce Type: new Abstract: The properties of strongly correlated electron materials exhibit a surprising sensitivity to small lattice distortions, providing an opportunity for their tuning by selective distortion driving, usually achieved by optical excitations. Using inelastic electron tunneling in scanning tunneling microscopy, we demonstrate that at the surface of a stro… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science CuCrZr heat-sink irradiation performance reveals new challenges for thermonuclear fusion reactors arXiv:2607.17594v1 Announce Type: new Abstract: Commercial fusion energy requires materials that survive intense neutron bombardment whilst extracting extreme heat loads for conversion to electricity. The CuCrZr alloy, the leading heat-sink material for fusion reactors, derives its strength from a fine dispersion of nano-precipitates formed during prime-ageing heat-treatment. Whether this preci… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science d-band filling dictates magnetic stability in Mn- and Co-substituted FeRh alloys arXiv:2607.17688v1 Announce Type: new Abstract: The composition-dependent magnetic properties of B2-ordered \zfr~alloys with substitutional disorder on the Fe sublattice are investigated using first-principles calculations within the coherent potential approximation. By systematically substituting Mn and Co on the Fe sublattice, we establish $d$-band filling as the primary control parameter gov… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Efficient Quantum-Mechanical Modeling of Nonradiative Charge Transfer Processes arXiv:2607.17730v1 Announce Type: new Abstract: Nonradiative charge transfer processes play a central role in a wide range of physical phenomena, including reliability phenomena in semiconductor devices such as bias temperature instability, hysteresis, random telegraph noise, and trap-assisted tunneling. nonradiative multiphonon (NMP) theory provides a physically rigorous framework for describi… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Physically motivated iso-orbital indicator for meta-GGA exchange functionals arXiv:2607.17736v1 Announce Type: new Abstract: The iso-orbital indicator $\alpha = (\tau - \tau^\mathrm{vW})/\tau^\mathrm{UEG}$ is a key ingredient of meta-generalized gradient approximation (meta-GGA) functionals, but diverges in low-density tails , causing unphysical exchange potentials and systematic band gap errors as noted in [J. Chem. Phys. 150, 161101 (2019)]. We replace the denominator… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Localized crystallization of Ce:YIG thin films on Si using CO2 laser annealing for integrated nonreciprocal photonic device applications arXiv:2607.17905v1 Announce Type: new Abstract: Laser annealing (LA) technique has emerged as an effective method for localized crystallization of magneto-optical (MO) garnet thin films on semiconductor substrates. However, no studies have explored the crystallization and magneto-optical (MO) properties of cerium-substituted yttrium iron garnet (Ce:YIG, Ce1Y2Fe5O12) thin films for integrated ph… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Chemical filters for ultra-high-throughput materials screening and generation arXiv:2607.17910v1 Announce Type: new Abstract: Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design. Here, we introdu… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science The Recurrent Structural Frameworks of Stable Inorganic Materials arXiv:2607.17911v1 Announce Type: new Abstract: The number of possible crystal structures vastly exceeds the number realized among thermodynamically stable inorganic materials, suggesting that experimentally accessible structure space is organized around a limited set of preferred structural frameworks. Analysis of 23,160 structures on the thermodynamic convex hull identifies 6,820 distinct str… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Informatics Modeling of High Tg Polymers: Assessing the Role of Processing versus Chemistry arXiv:2607.17925v1 Announce Type: new Abstract: Despite the advances in structure-based modeling of polymer properties, accurately predicting glass transition temperature (Tg) is still challenging for polymers whose behavior is strongly influenced by intermolecular interactions and processing conditions. We previously developed a machine-learning model based on polymer topological descriptors t… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026 Research & science Spin-phonon interaction in a symmetry-enforced spin-polarized state arXiv:2607.17980v1 Announce Type: new Abstract: Symmetry-governed magnetic materials have emerged as a promising platform for spintronic functionalities without net magnetization or stray magnetic fields, motivating the exploration of how lattice dynamics couple to symmetry-derived spin-polarized electronic states. Understanding spin-phonon coupling in these systems is therefore essential for u… arXiv — cond-mat.mtrl-sci (Materials Science preprints) · 21 Jul 2026