Materials Science
Magnetoelastic (ME) resonators provide an attractive platform for passive and wireless sensing, particularly for monitoring relative humidity (RH) in sealed or hard-to-access environments. In this work, we introduce ME humidity sensors…
Structural materials for fusion reactors undergo neutron irradiation, generating defect populations that govern their mechanical response through irradiation hardening. Physically based mesoscale constitutive models require accurate…
Many crucial processes are too complex for computational modeling, requiring experimentation to identify promising materials. Here, a methodology for material design is presented, while photocatalysis is presented as a specific case-study.…
Parity is a central characteristic of momentum-dependent spin splitting in antiferromagnets (AFMs). Yet, intrinsic crystal symmetries typically restrict the splitting to either even or odd parity, preventing flexible spin control. Using a…
The rational design of photocatalysts for environmental remediation and CO2 conversion remains limited by the high computational cost and sparse experimental data describing multi-parameter photocatalytic behavior. This work presents an…
Materials behavior is often treated as a deterministic mapping from structure to properties, yet many important phenomena emerge from the conditional activation of multiple mechanisms across scales. This is especially evident in fatigue of…
Precipitation-strengthened Cu-Ni-Al alloys are of interest for technological applications because coherent, $\mathrm{L}1_2$-ordered $\gamma'$-$\mathrm{Ni}_3\mathrm{Al}$ precipitates can confer high mechanical strength while allowing the…
Density functional theory (DFT) underestimates the experimental band gap---the infamous band gap problem. As the band gap defines the energy scale of defect levels, this complicates computation of charge transition energies for atomic…
Although dense sphere packings serve as the initial state for simulations in powder metallurgy, additive manufacturing and granular physics, the choice of a packing generator is rarely guided by a systematic benchmark. A representative…
In magnetic materials angular momentum can be mediated by different carriers, including electrons, magnons, and phonons. The magnons can interact with circularly polarized phonons which are close in energy, provided specific symmetry…
Unconventional collinear magnets with almost zero magnetization but prominent nonrelativistic spin-splitting, such as altermagnets, can inherit the advantages of both ferromagnets and antiferromagnets. By incorporating more degrees of…
High-entropy alloys (HEAs), with their unique compositional-complexity and tunable surface chemistry, have emerged as promising electrocatalysts for energy conversion. The catalytic activity of HEA often arises from the interplay between…
Amorphous refractory metal coatings combine high hardness with chemical inertness, yet their metastability makes them prone to mechanically induced crystallisation (devitrification) under contact loading, and how readily such a glass…
Hopfions are three-dimensional (3D) topological solitons predicted to exist in diverse magnetic systems, yet their practical utility has been largely restricted to cryogenic environments. Here, we overcome this temperature constraint by…
Magnetic material parameters such as the exchange stiffness and magnetic anisotropy govern the behavior and functionality of magnetic systems, yet their local inference from magnetization data remains challenging, particularly in strongly…
Memristors are promising devices for applications such as non-volatile memory, neuromorphic computing, logic circuits, and analog signal processing. The development of such systems requires accurate simulations based on models that…
In the quest for sustainable energy solutions, water splitting emerges as a crucial process for generating clean hydrogen a versatile and renewable fuel essential for energy storage, emissions reduction, and achieving sustainability goals.…
Hafnium zirconium oxide (HZO) has attracted significant attention as a core material for next-generation non-volatile memories due to its excellent ferroelectricity in the ultra-thin film regime and its CMOS process compatibility. However,…
Giant piezoelectricity in ferroelectrics is commonly associated with phase-boundary instabilities, among which the polymorphic phase boundary (PPB) is a prominent example conventionally attributed to the coexistence of ferroelectric phases.…
Altermagnets combine compensated magnetic order with momentum-dependent spin splitting, offering a route to spintronic functionality without the stray fields of conventional ferromagnets. Mechanical strain provides a promising means of…