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Magnetic order and physical properties of the kagome metal UNb 6 ⁢Sn 6

The 𝑅⁢𝑀 6 ⁢𝑋 6 family of materials (𝑅 = rare-earth, 𝑀 = transition metal, 𝑋 = Ga, Si, Ge, Sn) produces an array of emergent phenomena, such as charge density waves, intrinsic Hall effects, and complex magnetic order, due to its kagome net of transition metal atoms, its local-moment magnetic anisotropies, and its extensive chemical tunability. Here, in this study, we report UNb 6⁢ Sn 6 , a new “166” material containing both an actinide and a 4⁢𝑑 transition metal, along with its nonmagnetic analog ThNb6⁢Sn6, to investigate the properties of a 5⁢𝑓−4⁢𝑑 electron 166 system. UNb 6 ⁢Sn 6 crystallizes in the hexagonal 𝑃⁢6/𝑚⁢𝑚⁢𝑚 space group with a small degree of disorder due to shifts in the size of the CoSn-like cages along the 𝑐 axis. Upon cooling at zero magnetic field, the material undergoes two magnetic phase transitions at 𝑇 2 = 46K and 𝑇 N = 43K. The low-temperature, zero-field phase is an antiferromagnet with ordered uranium moments and a k = (0,0,1/2) propagation vector determined by neutron diffraction. Remarkably, with a magnetic field applied along the 𝑐 axis, five additional magnetic transitions occur, evidenced by magnetization and resistivity data, before the moment saturates at 2.62 𝜇 B /U at 2 K and ≥ 13.6T. In two magnetic phase regions, the Hall resistivity of UNb 6⁢ Sn 6 significantly deviates from the magnetization, suggesting that the phases have a large Berry curvature or a change in the Fermi surface. The unknown magnetic ordering of the field-dependent phases of UNb 6⁢ Sn 6 demonstrates the complexity of the 5⁢𝑓−4⁢𝑑 166 system and encourages further study of its properties.

36 MATERIALS SCIENCE↗

Materials Data on UNb by Materials Project

UNb is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two UNb sheets oriented in the (0, 1, 0) direction. U is bonded in a 8-coordinate geometry to four equivalent Nb atoms. All U–Nb bond lengths are 2.92 Å. Nb is bonded in a 8-coordinate geometry to four equivalent U atoms.

36 MATERIALS SCIENCE↗

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Accurate Force Fields (FFs) are essential for Molecular Dynamics (MD) simulations of the dynamics of realistic materials in terms of atomic-level interactions. The FF parameters of short-range valence interactions can be derived through Quantum Mechanical (QM) calculations on model systems practical for QM (<300 atoms). Similarly, the dynamic electrostatic interactions can be described with methods such as QEq or PQEq that allow charges and polarization to adjust dynamically. However, accurately extracting long-range van der Waals (vdW) interactions from QM calculations poses challenges due to the absence of a definitive method to distinguish between the different energetic components of electrostatics, polarization, vdW, hydrogen bonding, and valence interactions. To do this we use the Perdew–Burke–Ernzerhof flavor of Density Functional Theory, including empirical D3 vdW corrections, to predict the Equation of State for each element (keeping any covalent bonds fixed), from which we obtain the two-body vdW nonbond potential. Here, we extend these calculations to include non-bonded parameters for the N and O columns of the periodic table so that we now describe columns 15 (N), 16 (O), 17 (F), and 18 (Ne) of the periodic table. For these 20 elements, we find that the two-body vdW potentials can all be mapped to a single universal two-body curve, with just three scaling parameters: Re, De, and L. We refer to this as the Universal NonBond (UNB) potential. We expect this to be useful for new MD simulations and a helpful starting point to obtain UNB parameters for the remainder of the periodic table.

Chemistry↗

A Novel Protection Scheme for Unbalanced Faults in Inverter Dominated Networks: A Computationally Efficient Algorithm for Entry-Level Relays

Microgrids are now a common practice in distribution systems to increase resilience and reliability. However, microgrid protection remains a critical challenge, considering its requirement to operate in both grid connected and islanded, and the variability in fault characteristics under each mode of operation. This paper presents unbalanced power (S unb ) based fault detection algorithm, which considers local voltage and current unbalances to determine faults in the system. S unb is a computationally efficient fault detection algorithm that is suitable for implementation in the programmable logic of entry level protective relays. In addition, the difference in current and voltage unbalance (D n ) is used to determine the fault type. The proposed method demonstrates high sensitivity and selectivity for line-to-ground (LG), line-to-line (LL), and double line-to-ground (LLG) faults, representing the most common faults in distribution systems. It also allows relay coordination with upstream and downstream protection devices in both island and grid connected operation, while preserving grading margins. The same pickup and time multiplier settings of a particular relay for both modes of operation eliminates the need for adaptive settings, which rely on communication networks. Validation was performed with a hardware-in-the-loop (HIL) setup using Typhoon HIL real time simulator interfaced with three entry-level, SEL 751 relays. Results confirmed the algorithm’s ability to discriminate fault conditions, and determine the fault type under both operating modes, maintain fast detection times, and ensure proper protection coordination.

fault classification↗